Add batch 95
Browse filesThis view is limited to 50 files because it contains too many changes. See raw diff
- 1a9q/1a9q_ligand.mol2 +45 -0
- 1a9q/1a9q_ligand.sdf +33 -0
- 1a9q/1a9q_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1a9q/1a9q_protein_processed_fix.pdb +0 -0
- 1awf/1awf_ligand.mol2 +236 -0
- 1awf/1awf_ligand.sdf +226 -0
- 1awf/1awf_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1awf/1awf_protein_processed_fix.pdb +0 -0
- 1df8/1df8_ligand.mol2 +79 -0
- 1df8/1df8_ligand.sdf +71 -0
- 1df8/1df8_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1df8/1df8_protein_processed_fix.pdb +0 -0
- 1i72/1i72_ligand.mol2 +112 -0
- 1i72/1i72_ligand.sdf +102 -0
- 1i72/1i72_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1i72/1i72_protein_processed_fix.pdb +0 -0
- 1nu8/1nu8_ligand.mol2 +132 -0
- 1nu8/1nu8_ligand.sdf +124 -0
- 1nu8/1nu8_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1nu8/1nu8_protein_processed_fix.pdb +0 -0
- 1o5r/1o5r_ligand.mol2 +137 -0
- 1o5r/1o5r_ligand.sdf +127 -0
- 1o5r/1o5r_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1o5r/1o5r_protein_processed_fix.pdb +0 -0
- 1snk/1snk_ligand.mol2 +132 -0
- 1snk/1snk_ligand.sdf +122 -0
- 1snk/1snk_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1snk/1snk_protein_processed_fix.pdb +0 -0
- 1uef/1uef_ligand.mol2 +370 -0
- 1uef/1uef_ligand.sdf +360 -0
- 1uef/1uef_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1uef/1uef_protein_processed_fix.pdb +0 -0
- 1wss/1wss_ligand.mol2 +175 -0
- 1wss/1wss_ligand.sdf +163 -0
- 1wss/1wss_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1wss/1wss_protein_processed_fix.pdb +0 -0
- 1xur/1xur_ligand.mol2 +102 -0
- 1xur/1xur_ligand.sdf +92 -0
- 1xur/1xur_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1xur/1xur_protein_processed_fix.pdb +0 -0
- 2buc/2buc_ligand.mol2 +116 -0
- 2buc/2buc_ligand.sdf +106 -0
- 2buc/2buc_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2buc/2buc_protein_processed_fix.pdb +0 -0
- 2f70/2f70_ligand.mol2 +107 -0
- 2f70/2f70_ligand.sdf +101 -0
- 2f70/2f70_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2f70/2f70_protein_processed_fix.pdb +0 -0
- 2iwu/2iwu_ligand.mol2 +95 -0
- 2iwu/2iwu_ligand.sdf +85 -0
1a9q/1a9q_ligand.mol2
ADDED
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###
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### Created by X-TOOL on Mon Sep 10 21:12:46 2018
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###
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@<TRIPOS>MOLECULE
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1a9q_ligand
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14 15 1 0 0
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SMALL
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GAST_HUCK
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@<TRIPOS>ATOM
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1 N1 26.4350 90.1800 73.3310 N.am 1 HPA -0.2042
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2 C2 25.4470 89.2520 73.2650 C.2 1 HPA 0.1273
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| 15 |
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3 N3 24.1760 89.5420 73.4220 N.2 1 HPA -0.2685
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| 16 |
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4 C4 23.9780 90.8460 73.6490 C.2 1 HPA 0.1309
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| 17 |
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5 C5 24.9260 91.8320 73.7320 C.2 1 HPA 0.1041
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| 18 |
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6 C6 26.2860 91.5180 73.5670 C.2 1 HPA 0.2200
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| 19 |
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7 O6 27.2920 92.2380 73.5880 O.2 1 HPA -0.4066
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| 20 |
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8 N7 24.2930 93.0240 73.9720 N.2 1 HPA -0.3157
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| 21 |
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9 C8 22.9680 92.7560 74.0240 C.2 1 HPA 0.0954
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| 22 |
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10 N9 22.7370 91.4180 73.8270 N.pl3 1 HPA -0.2484
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| 23 |
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11 H1 27.3690 89.8507 73.1926 H 1 HPA 0.2557
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| 24 |
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12 H2 25.7218 88.2160 73.0724 H 1 HPA 0.1493
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| 25 |
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13 H3 22.1918 93.4997 74.1982 H 1 HPA 0.1210
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14 H4 21.8247 90.9400 73.8147 H 1 HPA 0.2395
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@<TRIPOS>BOND
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1 1 2 1
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2 1 6 am
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3 2 3 2
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4 3 4 1
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5 4 5 2
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6 4 10 1
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7 5 6 1
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8 5 8 1
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9 6 7 2
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10 8 9 2
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11 9 10 1
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12 1 11 1
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13 2 12 1
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14 9 13 1
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15 10 14 1
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@<TRIPOS>SUBSTRUCTURE
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1 HPA 1
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1a9q/1a9q_ligand.sdf
ADDED
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1a9q_ligand
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-I-interpret-
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13 14 0 0 0 0 0 0 0 0999 V2000
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26.4350 90.1800 73.3310 N 0 0 0 0 0
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| 6 |
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25.4470 89.2520 73.2650 C 0 0 0 0 0
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| 7 |
+
24.1760 89.5420 73.4220 N 0 0 0 0 0
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| 8 |
+
23.9780 90.8460 73.6490 C 0 0 0 0 0
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| 9 |
+
24.9260 91.8320 73.7320 C 0 0 0 0 0
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| 10 |
+
26.2860 91.5180 73.5670 C 0 0 0 0 0
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| 11 |
+
27.2920 92.2380 73.5880 O 0 0 0 0 0
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| 12 |
+
24.2930 93.0240 73.9720 N 0 0 0 0 0
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| 13 |
+
22.9680 92.7560 74.0240 C 0 0 0 0 0
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| 14 |
+
22.7370 91.4180 73.8270 N 0 0 0 0 0
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| 15 |
+
27.3877 89.8441 73.1898 H 0 0 0 0 0
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| 16 |
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25.7220 88.2150 73.0722 H 0 0 0 0 0
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| 17 |
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22.1911 93.5004 74.1984 H 0 0 0 0 0
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| 18 |
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1 2 1 0 0 0
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| 19 |
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1 6 1 0 0 0
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2 3 2 0 0 0
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3 4 1 0 0 0
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4 5 4 0 0 0
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4 10 4 0 0 0
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5 6 1 0 0 0
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5 8 4 0 0 0
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6 7 2 0 0 0
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8 9 4 0 0 0
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9 10 4 0 0 0
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1 11 1 0 0 0
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2 12 1 0 0 0
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9 13 1 0 0 0
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M END
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$$$$
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1a9q/1a9q_protein_esmfold_aligned_tr_fix.pdb
ADDED
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The diff for this file is too large to render.
See raw diff
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1a9q/1a9q_protein_processed_fix.pdb
ADDED
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The diff for this file is too large to render.
See raw diff
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1awf/1awf_ligand.mol2
ADDED
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###
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### Created by X-TOOL on Mon Sep 10 21:12:46 2018
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###
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@<TRIPOS>MOLECULE
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| 6 |
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1awf_ligand
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| 7 |
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108 112 1 0 0
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| 8 |
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SMALL
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| 9 |
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GAST_HUCK
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| 10 |
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| 11 |
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| 12 |
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@<TRIPOS>ATOM
|
| 13 |
+
1 C1 3.0570 17.1890 48.1100 C.3 1 GR4 -0.0428
|
| 14 |
+
2 C2 2.2460 16.0630 47.5050 C.3 1 GR4 -0.0219
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| 15 |
+
3 C3 2.5040 14.7600 48.2240 C.3 1 GR4 0.1013
|
| 16 |
+
4 C4 2.1650 14.9410 49.7410 C.3 1 GR4 0.0978
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| 17 |
+
5 C5 2.7730 16.2430 50.3890 C.3 1 GR4 0.0073
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| 18 |
+
6 C6 2.3860 16.5280 51.8540 C.3 1 GR4 0.0242
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| 19 |
+
7 C7 2.8020 17.8940 52.3250 C.2 1 GR4 -0.0127
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| 20 |
+
8 C8 3.4680 18.7640 51.5470 C.2 1 GR4 -0.0607
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| 21 |
+
9 C9 3.7660 18.4550 50.1050 C.3 1 GR4 -0.0081
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| 22 |
+
10 C10 2.6890 17.5150 49.5610 C.3 1 GR4 -0.0143
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| 23 |
+
11 C11 4.0450 19.6940 49.2510 C.3 1 GR4 -0.0163
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| 24 |
+
12 C12 5.1570 20.5810 49.8020 C.3 1 GR4 0.0508
|
| 25 |
+
13 C13 5.3380 20.4280 51.3360 C.3 1 GR4 -0.0350
|
| 26 |
+
14 C14 3.9420 20.1290 52.0000 C.3 1 GR4 -0.0343
|
| 27 |
+
15 C15 4.2340 20.3200 53.4920 C.3 1 GR4 -0.0634
|
| 28 |
+
16 C16 5.3350 21.3960 53.5450 C.3 1 GR4 0.0479
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| 29 |
+
17 C17 5.7540 21.7310 52.0950 C.3 1 GR4 -0.0003
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| 30 |
+
18 C18 6.3570 19.3110 51.7180 C.3 1 GR4 -0.0692
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| 31 |
+
19 C19 1.3000 18.1950 49.6370 C.3 1 GR4 -0.0572
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| 32 |
+
20 C22 7.4530 22.9510 50.4740 C.3 1 GR4 0.0310
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| 33 |
+
21 C23 8.8410 22.8680 49.9490 C.2 1 GR4 0.0895
|
| 34 |
+
22 C24 9.2080 23.4890 48.6930 C.2 1 GR4 -0.0304
|
| 35 |
+
23 C25 10.1280 22.9660 47.8640 C.2 1 GR4 -0.0480
|
| 36 |
+
24 C26 10.4070 23.6140 46.5580 C.3 1 GR4 -0.0188
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| 37 |
+
25 C27 10.8750 21.6850 48.0980 C.3 1 GR4 -0.0188
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| 38 |
+
26 C28 2.7720 21.1290 51.6880 C.3 1 GR4 0.0069
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| 39 |
+
27 C29 2.6130 13.6760 50.5080 C.2 1 GR4 0.2675
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| 40 |
+
28 C30 0.6220 14.9330 49.9140 C.3 1 GR4 -0.0488
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| 41 |
+
29 O31 1.8490 13.0000 51.1270 O.2 1 GR4 -0.3118
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| 42 |
+
30 O32 4.8200 22.5160 54.2050 O.3 1 GR4 -0.3927
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| 43 |
+
31 O33 8.1270 23.4420 53.8040 O.2 1 GR4 -0.3745
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| 44 |
+
32 O34 3.9150 13.3880 50.4330 O.3 1 GR4 -0.2422
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| 45 |
+
33 O35 9.7010 22.2580 50.5270 O.2 1 GR4 -0.4091
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| 46 |
+
34 O36 3.8840 14.3840 47.9570 O.3 1 GR4 -0.2744
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| 47 |
+
35 C37 4.2910 13.9130 46.7640 C.2 1 GR4 0.2307
|
| 48 |
+
36 C38 5.8000 13.8960 46.6400 C.3 1 GR4 0.0372
|
| 49 |
+
37 O39 3.6000 13.5250 45.8740 O.2 1 GR4 -0.3707
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| 50 |
+
38 O1 1.6670 21.1510 52.1560 O.3 1 GR4 -0.4095
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| 51 |
+
39 O2 6.3570 20.3090 49.1050 O.3 1 GR4 -0.3924
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| 52 |
+
40 O3 5.2730 11.4900 50.4910 O.3 1 GR4 -0.3370
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| 53 |
+
41 C32 4.3810 12.2460 49.7010 C.3 1 GR4 0.2144
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| 54 |
+
42 C33 3.3250 11.2750 49.1130 C.3 1 GR4 0.1383
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| 55 |
+
43 C34 4.0870 10.3500 48.1410 C.3 1 GR4 0.1144
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| 56 |
+
44 C35 5.2620 9.6680 48.8520 C.3 1 GR4 0.1119
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| 57 |
+
45 C36 6.1010 10.6010 49.7410 C.3 1 GR4 0.1133
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| 58 |
+
46 O4 6.1340 9.1370 47.8250 O.3 1 GR4 -0.3865
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| 59 |
+
47 O5 3.2610 9.3240 47.5380 O.3 1 GR4 -0.3864
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| 60 |
+
48 O6 2.2510 11.8590 48.3520 O.3 1 GR4 -0.3837
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| 61 |
+
49 C31 6.9970 9.6980 50.6350 C.3 1 GR4 0.0730
|
| 62 |
+
50 O7 6.3500 9.2540 51.8400 O.3 1 GR4 -0.3924
|
| 63 |
+
51 C20 7.2120 22.3250 51.8900 C.3 1 GR4 0.0488
|
| 64 |
+
52 C21 7.3830 23.4780 52.8750 C.2 1 GR4 0.1046
|
| 65 |
+
53 H1 2.9005 18.0926 47.5026 H 1 GR4 0.0273
|
| 66 |
+
54 H2 4.1193 16.9053 48.0784 H 1 GR4 0.0273
|
| 67 |
+
55 H3 2.5222 15.9499 46.4463 H 1 GR4 0.0292
|
| 68 |
+
56 H4 1.1767 16.3095 47.5807 H 1 GR4 0.0292
|
| 69 |
+
57 H5 1.8456 13.9784 47.8171 H 1 GR4 0.0640
|
| 70 |
+
58 H6 3.8492 16.0196 50.4325 H 1 GR4 0.0354
|
| 71 |
+
59 H7 2.8688 15.7758 52.4952 H 1 GR4 0.0679
|
| 72 |
+
60 H8 1.2934 16.4439 51.9490 H 1 GR4 0.0679
|
| 73 |
+
61 H9 2.5523 18.1917 53.3423 H 1 GR4 0.1467
|
| 74 |
+
62 H10 4.7047 17.8815 50.0973 H 1 GR4 0.0444
|
| 75 |
+
63 H11 3.1224 20.2901 49.1921 H 1 GR4 0.0313
|
| 76 |
+
64 H12 4.3327 19.3629 48.2422 H 1 GR4 0.0313
|
| 77 |
+
65 H13 4.8804 21.6277 49.6073 H 1 GR4 0.0587
|
| 78 |
+
66 H14 4.5891 19.3804 53.9404 H 1 GR4 0.0130
|
| 79 |
+
67 H15 3.3329 20.6618 54.0222 H 1 GR4 0.0130
|
| 80 |
+
68 H16 6.2069 21.0163 54.0978 H 1 GR4 0.0584
|
| 81 |
+
69 H17 5.0893 22.5317 51.7385 H 1 GR4 0.0348
|
| 82 |
+
70 H18 6.0908 18.3786 51.1985 H 1 GR4 0.0223
|
| 83 |
+
71 H19 6.3294 19.1457 52.8051 H 1 GR4 0.0223
|
| 84 |
+
72 H20 7.3695 19.6207 51.4197 H 1 GR4 0.0223
|
| 85 |
+
73 H21 0.5345 17.5101 49.2434 H 1 GR4 0.0237
|
| 86 |
+
74 H22 1.3099 19.1172 49.0375 H 1 GR4 0.0237
|
| 87 |
+
75 H23 1.0688 18.4407 50.6840 H 1 GR4 0.0237
|
| 88 |
+
76 H24 6.7930 22.4344 49.7617 H 1 GR4 0.0500
|
| 89 |
+
77 H25 7.1763 24.0144 50.5254 H 1 GR4 0.0500
|
| 90 |
+
78 H26 8.7180 24.4189 48.4082 H 1 GR4 0.0272
|
| 91 |
+
79 H27 11.1833 23.0454 46.0250 H 1 GR4 0.0473
|
| 92 |
+
80 H28 10.7570 24.6431 46.7266 H 1 GR4 0.0473
|
| 93 |
+
81 H29 9.4875 23.6337 45.9545 H 1 GR4 0.0473
|
| 94 |
+
82 H30 10.6069 21.2792 49.0846 H 1 GR4 0.0473
|
| 95 |
+
83 H31 11.9570 21.8799 48.0634 H 1 GR4 0.0473
|
| 96 |
+
84 H32 10.6084 20.9572 47.3175 H 1 GR4 0.0473
|
| 97 |
+
85 H33 2.6115 21.0376 50.6036 H 1 GR4 0.0393
|
| 98 |
+
86 H34 3.1884 22.1216 51.9147 H 1 GR4 0.0393
|
| 99 |
+
87 H35 0.2068 14.0216 49.4592 H 1 GR4 0.0222
|
| 100 |
+
88 H36 0.1930 15.8173 49.4201 H 1 GR4 0.0222
|
| 101 |
+
89 H37 0.3730 14.9543 50.9852 H 1 GR4 0.0222
|
| 102 |
+
90 H38 4.5735 22.2750 55.0902 H 1 GR4 0.2097
|
| 103 |
+
91 H39 6.0823 13.5045 45.6515 H 1 GR4 0.0483
|
| 104 |
+
92 H40 6.2252 13.2524 47.4242 H 1 GR4 0.0483
|
| 105 |
+
93 H41 6.1888 14.9186 46.7540 H 1 GR4 0.0483
|
| 106 |
+
94 H42 1.7251 21.2679 53.0970 H 1 GR4 0.2076
|
| 107 |
+
95 H43 6.2103 20.4118 48.1720 H 1 GR4 0.2097
|
| 108 |
+
96 H44 4.9436 12.6463 48.8447 H 1 GR4 0.0990
|
| 109 |
+
97 H45 2.8891 10.6942 49.9392 H 1 GR4 0.0675
|
| 110 |
+
98 H46 4.4863 10.9798 47.3324 H 1 GR4 0.0648
|
| 111 |
+
99 H47 4.8701 8.8500 49.4743 H 1 GR4 0.0647
|
| 112 |
+
100 H48 6.7522 11.2128 49.0994 H 1 GR4 0.0647
|
| 113 |
+
101 H49 5.6387 8.5555 47.2602 H 1 GR4 0.2100
|
| 114 |
+
102 H50 2.5271 9.7310 47.0926 H 1 GR4 0.2100
|
| 115 |
+
103 H51 2.6115 12.3505 47.6233 H 1 GR4 0.2101
|
| 116 |
+
104 H52 7.8961 10.2674 50.9132 H 1 GR4 0.0584
|
| 117 |
+
105 H53 7.2896 8.8126 50.0515 H 1 GR4 0.0584
|
| 118 |
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106 H54 6.0996 10.0085 52.3601 H 1 GR4 0.2095
|
| 119 |
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107 H55 7.9542 21.5348 52.0762 H 1 GR4 0.0555
|
| 120 |
+
108 H56 6.7939 24.3807 52.7202 H 1 GR4 0.1353
|
| 121 |
+
@<TRIPOS>BOND
|
| 122 |
+
1 1 2 1
|
| 123 |
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2 10 1 1
|
| 124 |
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3 2 3 1
|
| 125 |
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4 4 3 1
|
| 126 |
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5 3 34 1
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| 127 |
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6 5 4 1
|
| 128 |
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7 4 27 1
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| 129 |
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| 130 |
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| 131 |
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10 10 5 1
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| 132 |
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11 7 6 1
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| 133 |
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12 8 7 2
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13 8 9 1
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14 14 8 1
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| 140 |
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| 186 |
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| 187 |
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| 188 |
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| 190 |
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|
| 191 |
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|
| 192 |
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|
| 193 |
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|
| 194 |
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|
| 195 |
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74 18 70 1
|
| 196 |
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|
| 197 |
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|
| 198 |
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|
| 199 |
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|
| 200 |
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79 19 75 1
|
| 201 |
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|
| 202 |
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| 203 |
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| 204 |
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| 205 |
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84 24 80 1
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85 24 81 1
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| 207 |
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86 25 82 1
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| 208 |
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87 25 83 1
|
| 209 |
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|
| 210 |
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|
| 211 |
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| 212 |
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91 28 87 1
|
| 213 |
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92 28 88 1
|
| 214 |
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93 28 89 1
|
| 215 |
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|
| 216 |
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|
| 217 |
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|
| 218 |
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|
| 219 |
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|
| 220 |
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| 221 |
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100 41 96 1
|
| 222 |
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101 42 97 1
|
| 223 |
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|
| 224 |
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|
| 225 |
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|
| 226 |
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| 228 |
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| 229 |
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| 230 |
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|
| 231 |
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|
| 232 |
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|
| 233 |
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112 52 108 1
|
| 234 |
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@<TRIPOS>SUBSTRUCTURE
|
| 235 |
+
1 GR4 1
|
| 236 |
+
|
1awf/1awf_ligand.sdf
ADDED
|
@@ -0,0 +1,226 @@
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|
| 1 |
+
1awf_ligand
|
| 2 |
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-I-interpret-
|
| 3 |
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|
| 4 |
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108112 0 0 0 0 0 0 0 0999 V2000
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| 66 |
+
4.7172 17.9260 50.0459 H 0 0 0 0 0
|
| 67 |
+
3.1322 20.2894 49.2326 H 0 0 0 0 0
|
| 68 |
+
4.3620 19.3472 48.2674 H 0 0 0 0 0
|
| 69 |
+
4.8752 21.6217 49.6419 H 0 0 0 0 0
|
| 70 |
+
4.5526 19.3909 53.9646 H 0 0 0 0 0
|
| 71 |
+
3.3441 20.6236 54.0433 H 0 0 0 0 0
|
| 72 |
+
6.2151 21.0501 54.0872 H 0 0 0 0 0
|
| 73 |
+
5.2594 22.6070 51.6754 H 0 0 0 0 0
|
| 74 |
+
6.0095 18.3548 51.3269 H 0 0 0 0 0
|
| 75 |
+
7.3311 19.5477 51.2899 H 0 0 0 0 0
|
| 76 |
+
6.4401 19.2525 52.8032 H 0 0 0 0 0
|
| 77 |
+
1.0721 18.4379 50.6749 H 0 0 0 0 0
|
| 78 |
+
1.3112 19.1086 49.0427 H 0 0 0 0 0
|
| 79 |
+
0.5424 17.5154 49.2468 H 0 0 0 0 0
|
| 80 |
+
6.8304 22.3855 49.7807 H 0 0 0 0 0
|
| 81 |
+
7.2253 24.0129 50.5673 H 0 0 0 0 0
|
| 82 |
+
8.7175 24.4197 48.4079 H 0 0 0 0 0
|
| 83 |
+
9.4952 23.6329 45.9611 H 0 0 0 0 0
|
| 84 |
+
10.7537 24.6336 46.7264 H 0 0 0 0 0
|
| 85 |
+
11.1763 23.0497 46.0308 H 0 0 0 0 0
|
| 86 |
+
11.4445 21.7620 49.0242 H 0 0 0 0 0
|
| 87 |
+
10.1657 20.8608 48.1735 H 0 0 0 0 0
|
| 88 |
+
11.5553 21.5054 47.2656 H 0 0 0 0 0
|
| 89 |
+
2.5527 20.8740 50.6512 H 0 0 0 0 0
|
| 90 |
+
3.1828 22.0581 52.0832 H 0 0 0 0 0
|
| 91 |
+
0.2143 14.0179 49.4846 H 0 0 0 0 0
|
| 92 |
+
0.3764 14.9789 50.9750 H 0 0 0 0 0
|
| 93 |
+
0.1959 15.7966 49.4034 H 0 0 0 0 0
|
| 94 |
+
5.4936 23.1987 54.2477 H 0 0 0 0 0
|
| 95 |
+
6.1387 12.8722 46.4812 H 0 0 0 0 0
|
| 96 |
+
6.1008 14.5148 45.7946 H 0 0 0 0 0
|
| 97 |
+
6.2429 14.2888 47.5552 H 0 0 0 0 0
|
| 98 |
+
1.1725 21.8787 51.7719 H 0 0 0 0 0
|
| 99 |
+
7.0591 20.8658 49.4495 H 0 0 0 0 0
|
| 100 |
+
4.8513 12.7061 48.8320 H 0 0 0 0 0
|
| 101 |
+
2.8521 10.7985 49.9717 H 0 0 0 0 0
|
| 102 |
+
4.4382 11.0030 47.3420 H 0 0 0 0 0
|
| 103 |
+
4.8394 8.9094 49.5108 H 0 0 0 0 0
|
| 104 |
+
6.7344 11.2524 49.1388 H 0 0 0 0 0
|
| 105 |
+
6.8836 8.7013 48.2371 H 0 0 0 0 0
|
| 106 |
+
3.7971 8.7887 46.9484 H 0 0 0 0 0
|
| 107 |
+
1.6653 11.1644 48.0421 H 0 0 0 0 0
|
| 108 |
+
7.8644 10.2888 50.9294 H 0 0 0 0 0
|
| 109 |
+
7.2482 8.8107 50.0539 H 0 0 0 0 0
|
| 110 |
+
6.9552 8.7039 52.3428 H 0 0 0 0 0
|
| 111 |
+
7.9053 21.4952 52.0272 H 0 0 0 0 0
|
| 112 |
+
6.7934 24.3816 52.7201 H 0 0 0 0 0
|
| 113 |
+
1 2 1 0 0 0
|
| 114 |
+
10 1 1 0 0 0
|
| 115 |
+
2 3 1 0 0 0
|
| 116 |
+
4 3 1 0 0 0
|
| 117 |
+
3 34 1 0 0 0
|
| 118 |
+
5 4 1 0 0 0
|
| 119 |
+
4 27 1 0 0 0
|
| 120 |
+
4 28 1 0 0 0
|
| 121 |
+
6 5 1 0 0 0
|
| 122 |
+
10 5 1 0 0 0
|
| 123 |
+
7 6 1 0 0 0
|
| 124 |
+
8 7 2 0 0 0
|
| 125 |
+
8 9 1 0 0 0
|
| 126 |
+
14 8 1 0 0 0
|
| 127 |
+
9 10 1 0 0 0
|
| 128 |
+
11 9 1 0 0 0
|
| 129 |
+
10 19 1 0 0 0
|
| 130 |
+
12 11 1 0 0 0
|
| 131 |
+
13 12 1 0 0 0
|
| 132 |
+
12 39 1 0 0 0
|
| 133 |
+
13 14 1 0 0 0
|
| 134 |
+
17 13 1 0 0 0
|
| 135 |
+
13 18 1 0 0 0
|
| 136 |
+
15 14 1 0 0 0
|
| 137 |
+
14 26 1 0 0 0
|
| 138 |
+
16 15 1 0 0 0
|
| 139 |
+
17 16 1 0 0 0
|
| 140 |
+
16 30 1 0 0 0
|
| 141 |
+
51 17 1 0 0 0
|
| 142 |
+
20 21 1 0 0 0
|
| 143 |
+
51 20 1 0 0 0
|
| 144 |
+
21 22 1 0 0 0
|
| 145 |
+
21 33 2 0 0 0
|
| 146 |
+
22 23 2 0 0 0
|
| 147 |
+
23 24 1 0 0 0
|
| 148 |
+
23 25 1 0 0 0
|
| 149 |
+
26 38 1 0 0 0
|
| 150 |
+
27 29 2 0 0 0
|
| 151 |
+
27 32 1 0 0 0
|
| 152 |
+
52 31 2 0 0 0
|
| 153 |
+
32 41 1 0 0 0
|
| 154 |
+
34 35 1 0 0 0
|
| 155 |
+
35 36 1 0 0 0
|
| 156 |
+
35 37 2 0 0 0
|
| 157 |
+
41 40 1 0 0 0
|
| 158 |
+
40 45 1 0 0 0
|
| 159 |
+
41 42 1 0 0 0
|
| 160 |
+
42 43 1 0 0 0
|
| 161 |
+
42 48 1 0 0 0
|
| 162 |
+
43 44 1 0 0 0
|
| 163 |
+
43 47 1 0 0 0
|
| 164 |
+
45 44 1 0 0 0
|
| 165 |
+
44 46 1 0 0 0
|
| 166 |
+
45 49 1 0 0 0
|
| 167 |
+
49 50 1 0 0 0
|
| 168 |
+
51 52 1 0 0 0
|
| 169 |
+
1 53 1 0 0 0
|
| 170 |
+
1 54 1 0 0 0
|
| 171 |
+
2 55 1 0 0 0
|
| 172 |
+
2 56 1 0 0 0
|
| 173 |
+
3 57 1 0 0 0
|
| 174 |
+
5 58 1 0 0 0
|
| 175 |
+
6 59 1 0 0 0
|
| 176 |
+
6 60 1 0 0 0
|
| 177 |
+
7 61 1 0 0 0
|
| 178 |
+
9 62 1 0 0 0
|
| 179 |
+
11 63 1 0 0 0
|
| 180 |
+
11 64 1 0 0 0
|
| 181 |
+
12 65 1 0 0 0
|
| 182 |
+
15 66 1 0 0 0
|
| 183 |
+
15 67 1 0 0 0
|
| 184 |
+
16 68 1 0 0 0
|
| 185 |
+
17 69 1 0 0 0
|
| 186 |
+
18 70 1 0 0 0
|
| 187 |
+
18 71 1 0 0 0
|
| 188 |
+
18 72 1 0 0 0
|
| 189 |
+
19 73 1 0 0 0
|
| 190 |
+
19 74 1 0 0 0
|
| 191 |
+
19 75 1 0 0 0
|
| 192 |
+
20 76 1 0 0 0
|
| 193 |
+
20 77 1 0 0 0
|
| 194 |
+
22 78 1 0 0 0
|
| 195 |
+
24 79 1 0 0 0
|
| 196 |
+
24 80 1 0 0 0
|
| 197 |
+
24 81 1 0 0 0
|
| 198 |
+
25 82 1 0 0 0
|
| 199 |
+
25 83 1 0 0 0
|
| 200 |
+
25 84 1 0 0 0
|
| 201 |
+
26 85 1 0 0 0
|
| 202 |
+
26 86 1 0 0 0
|
| 203 |
+
28 87 1 0 0 0
|
| 204 |
+
28 88 1 0 0 0
|
| 205 |
+
28 89 1 0 0 0
|
| 206 |
+
30 90 1 0 0 0
|
| 207 |
+
36 91 1 0 0 0
|
| 208 |
+
36 92 1 0 0 0
|
| 209 |
+
36 93 1 0 0 0
|
| 210 |
+
38 94 1 0 0 0
|
| 211 |
+
39 95 1 0 0 0
|
| 212 |
+
41 96 1 0 0 0
|
| 213 |
+
42 97 1 0 0 0
|
| 214 |
+
43 98 1 0 0 0
|
| 215 |
+
44 99 1 0 0 0
|
| 216 |
+
45100 1 0 0 0
|
| 217 |
+
46101 1 0 0 0
|
| 218 |
+
47102 1 0 0 0
|
| 219 |
+
48103 1 0 0 0
|
| 220 |
+
49104 1 0 0 0
|
| 221 |
+
49105 1 0 0 0
|
| 222 |
+
50106 1 0 0 0
|
| 223 |
+
51107 1 0 0 0
|
| 224 |
+
52108 1 0 0 0
|
| 225 |
+
M END
|
| 226 |
+
$$$$
|
1awf/1awf_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1awf/1awf_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1df8/1df8_ligand.mol2
ADDED
|
@@ -0,0 +1,79 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:47 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1df8_ligand
|
| 7 |
+
31 32 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C11 32.5640 18.1390 14.0710 C.2 1 BTN 0.0348
|
| 14 |
+
2 O11 33.4260 17.4630 13.4730 O.co2 1 BTN -0.5690
|
| 15 |
+
3 O12 32.5320 19.3920 13.9660 O.co2 1 BTN -0.5690
|
| 16 |
+
4 C10 31.5990 17.4500 14.9620 C.3 1 BTN 0.0002
|
| 17 |
+
5 C9 31.2260 16.0460 14.5600 C.3 1 BTN -0.0414
|
| 18 |
+
6 C8 30.5160 16.0360 13.2000 C.3 1 BTN -0.0505
|
| 19 |
+
7 C7 30.0160 14.6260 12.8220 C.3 1 BTN -0.0389
|
| 20 |
+
8 C2 29.2080 14.5510 11.5450 C.3 1 BTN 0.0302
|
| 21 |
+
9 S1 27.5110 15.2280 11.7030 S.3 1 BTN -0.1527
|
| 22 |
+
10 C6 27.1670 14.6500 10.0230 C.3 1 BTN 0.0190
|
| 23 |
+
11 C5 27.7360 13.2480 9.9740 C.3 1 BTN 0.0750
|
| 24 |
+
12 N1 26.8850 12.1810 10.4970 N.am 1 BTN -0.2671
|
| 25 |
+
13 C3 27.4580 11.5460 11.5290 C.2 1 BTN 0.2580
|
| 26 |
+
14 O3 26.9770 10.6020 12.2050 O.2 1 BTN -0.4008
|
| 27 |
+
15 N2 28.6480 12.1210 11.8210 N.am 1 BTN -0.2668
|
| 28 |
+
16 C4 28.9670 13.2060 10.9010 C.3 1 BTN 0.0775
|
| 29 |
+
17 H1 30.6773 18.0496 14.9901 H 1 BTN 0.0430
|
| 30 |
+
18 H2 32.0396 17.4074 15.9690 H 1 BTN 0.0430
|
| 31 |
+
19 H3 30.5543 15.6202 15.3200 H 1 BTN 0.0283
|
| 32 |
+
20 H4 32.1388 15.4357 14.4941 H 1 BTN 0.0283
|
| 33 |
+
21 H5 31.2199 16.3822 12.4288 H 1 BTN 0.0267
|
| 34 |
+
22 H6 29.6547 16.7188 13.2435 H 1 BTN 0.0267
|
| 35 |
+
23 H7 29.3871 14.2557 13.6450 H 1 BTN 0.0277
|
| 36 |
+
24 H8 30.8936 13.9726 12.7085 H 1 BTN 0.0277
|
| 37 |
+
25 H9 29.7604 15.1656 10.8190 H 1 BTN 0.0435
|
| 38 |
+
26 H10 27.6615 15.2953 9.2820 H 1 BTN 0.0399
|
| 39 |
+
27 H11 26.0838 14.6357 9.8320 H 1 BTN 0.0399
|
| 40 |
+
28 H12 28.0124 13.0186 8.9343 H 1 BTN 0.0584
|
| 41 |
+
29 H13 25.9837 11.9522 10.1291 H 1 BTN 0.1849
|
| 42 |
+
30 H14 29.2374 11.8359 12.5768 H 1 BTN 0.1849
|
| 43 |
+
31 H15 29.8671 12.9428 10.3261 H 1 BTN 0.0587
|
| 44 |
+
@<TRIPOS>BOND
|
| 45 |
+
1 1 4 1
|
| 46 |
+
2 1 3 ar
|
| 47 |
+
3 1 2 ar
|
| 48 |
+
4 4 5 1
|
| 49 |
+
5 5 6 1
|
| 50 |
+
6 6 7 1
|
| 51 |
+
7 7 8 1
|
| 52 |
+
8 8 16 1
|
| 53 |
+
9 8 9 1
|
| 54 |
+
10 9 10 1
|
| 55 |
+
11 10 11 1
|
| 56 |
+
12 11 16 1
|
| 57 |
+
13 11 12 1
|
| 58 |
+
14 12 13 am
|
| 59 |
+
15 13 15 am
|
| 60 |
+
16 13 14 2
|
| 61 |
+
17 15 16 1
|
| 62 |
+
18 4 17 1
|
| 63 |
+
19 4 18 1
|
| 64 |
+
20 5 19 1
|
| 65 |
+
21 5 20 1
|
| 66 |
+
22 6 21 1
|
| 67 |
+
23 6 22 1
|
| 68 |
+
24 7 23 1
|
| 69 |
+
25 7 24 1
|
| 70 |
+
26 8 25 1
|
| 71 |
+
27 10 26 1
|
| 72 |
+
28 10 27 1
|
| 73 |
+
29 11 28 1
|
| 74 |
+
30 12 29 1
|
| 75 |
+
31 15 30 1
|
| 76 |
+
32 16 31 1
|
| 77 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 78 |
+
1 BTN 1
|
| 79 |
+
|
1df8/1df8_ligand.sdf
ADDED
|
@@ -0,0 +1,71 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1df8_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
32 33 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
32.5640 18.1390 14.0710 C 0 0 0 0 0
|
| 6 |
+
33.4260 17.4630 13.4730 O 0 0 0 0 0
|
| 7 |
+
32.5320 19.3920 13.9660 O 0 0 0 0 0
|
| 8 |
+
31.5990 17.4500 14.9620 C 0 0 0 0 0
|
| 9 |
+
31.2260 16.0460 14.5600 C 0 0 0 0 0
|
| 10 |
+
30.5160 16.0360 13.2000 C 0 0 0 0 0
|
| 11 |
+
30.0160 14.6260 12.8220 C 0 0 0 0 0
|
| 12 |
+
29.2080 14.5510 11.5450 C 0 0 0 0 0
|
| 13 |
+
27.5110 15.2280 11.7030 S 0 0 0 0 0
|
| 14 |
+
27.1670 14.6500 10.0230 C 0 0 0 0 0
|
| 15 |
+
27.7360 13.2480 9.9740 C 0 0 0 0 0
|
| 16 |
+
26.8850 12.1810 10.4970 N 0 0 0 0 0
|
| 17 |
+
27.4580 11.5460 11.5290 C 0 0 0 0 0
|
| 18 |
+
26.9770 10.6020 12.2050 O 0 0 0 0 0
|
| 19 |
+
28.6480 12.1210 11.8210 N 0 0 0 0 0
|
| 20 |
+
28.9670 13.2060 10.9010 C 0 0 0 0 0
|
| 21 |
+
31.8071 19.7377 14.4920 H 0 0 0 0 0
|
| 22 |
+
30.6794 18.0344 14.9319 H 0 0 0 0 0
|
| 23 |
+
32.0792 17.3746 15.9376 H 0 0 0 0 0
|
| 24 |
+
30.5514 15.6341 15.3105 H 0 0 0 0 0
|
| 25 |
+
32.1353 15.4497 14.4850 H 0 0 0 0 0
|
| 26 |
+
31.2273 16.3612 12.4408 H 0 0 0 0 0
|
| 27 |
+
29.6534 16.6997 13.2600 H 0 0 0 0 0
|
| 28 |
+
29.3588 14.3000 13.6282 H 0 0 0 0 0
|
| 29 |
+
30.9021 14.0100 12.6688 H 0 0 0 0 0
|
| 30 |
+
29.8880 15.1332 10.9231 H 0 0 0 0 0
|
| 31 |
+
27.6168 15.2976 9.2704 H 0 0 0 0 0
|
| 32 |
+
26.1004 14.6637 9.7990 H 0 0 0 0 0
|
| 33 |
+
27.9068 13.0673 8.9127 H 0 0 0 0 0
|
| 34 |
+
25.9657 11.9477 10.1218 H 0 0 0 0 0
|
| 35 |
+
29.2492 11.8302 12.5919 H 0 0 0 0 0
|
| 36 |
+
29.9145 13.0145 10.3973 H 0 0 0 0 0
|
| 37 |
+
1 4 1 0 0 0
|
| 38 |
+
1 3 1 0 0 0
|
| 39 |
+
1 2 2 0 0 0
|
| 40 |
+
4 5 1 0 0 0
|
| 41 |
+
5 6 1 0 0 0
|
| 42 |
+
6 7 1 0 0 0
|
| 43 |
+
7 8 1 0 0 0
|
| 44 |
+
8 16 1 0 0 0
|
| 45 |
+
8 9 1 0 0 0
|
| 46 |
+
9 10 1 0 0 0
|
| 47 |
+
10 11 1 0 0 0
|
| 48 |
+
11 16 1 0 0 0
|
| 49 |
+
11 12 1 0 0 0
|
| 50 |
+
12 13 1 0 0 0
|
| 51 |
+
13 15 1 0 0 0
|
| 52 |
+
13 14 2 0 0 0
|
| 53 |
+
15 16 1 0 0 0
|
| 54 |
+
3 17 1 0 0 0
|
| 55 |
+
4 18 1 0 0 0
|
| 56 |
+
4 19 1 0 0 0
|
| 57 |
+
5 20 1 0 0 0
|
| 58 |
+
5 21 1 0 0 0
|
| 59 |
+
6 22 1 0 0 0
|
| 60 |
+
6 23 1 0 0 0
|
| 61 |
+
7 24 1 0 0 0
|
| 62 |
+
7 25 1 0 0 0
|
| 63 |
+
8 26 1 0 0 0
|
| 64 |
+
10 27 1 0 0 0
|
| 65 |
+
10 28 1 0 0 0
|
| 66 |
+
11 29 1 0 0 0
|
| 67 |
+
12 30 1 0 0 0
|
| 68 |
+
15 31 1 0 0 0
|
| 69 |
+
16 32 1 0 0 0
|
| 70 |
+
M END
|
| 71 |
+
$$$$
|
1df8/1df8_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1df8/1df8_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1i72/1i72_ligand.mol2
ADDED
|
@@ -0,0 +1,112 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
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|
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|
|
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|
|
|
|
|
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|
|
|
|
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|
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|
|
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|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:48 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1i72_ligand
|
| 7 |
+
47 49 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N -21.3420 -9.9630 9.9170 N.4 1 MAO 0.3861
|
| 14 |
+
2 OA -21.6260 -9.9340 8.5300 O.3 1 MAO -0.3270
|
| 15 |
+
3 CB -20.6960 -8.9720 7.8140 C.3 1 MAO 0.1310
|
| 16 |
+
4 CG -19.0930 -9.1590 8.2140 C.3 1 MAO -0.0028
|
| 17 |
+
5 ND -18.1080 -8.9750 6.8560 N.4 1 MAO 0.2368
|
| 18 |
+
6 CE -17.5480 -10.3170 6.5320 C.3 1 MAO -0.0429
|
| 19 |
+
7 C5' -16.8130 -7.9340 7.1710 C.3 1 MAO -0.0025
|
| 20 |
+
8 C4' -15.8910 -7.8140 5.9590 C.3 1 MAO 0.1300
|
| 21 |
+
9 O4' -16.6520 -7.3520 4.8080 O.3 1 MAO -0.3338
|
| 22 |
+
10 C1' -16.1520 -6.1000 4.3690 C.3 1 MAO 0.2011
|
| 23 |
+
11 N9 -17.2940 -5.2420 4.0650 N.pl3 1 MAO -0.1919
|
| 24 |
+
12 C4 -18.4380 -5.1470 4.8210 C.ar 1 MAO 0.1613
|
| 25 |
+
13 N3 -18.7230 -5.8160 5.9530 N.ar 1 MAO -0.2714
|
| 26 |
+
14 C2 -19.9180 -5.4600 6.4200 C.ar 1 MAO 0.0533
|
| 27 |
+
15 N1 -20.7930 -4.5770 5.9210 N.ar 1 MAO -0.2698
|
| 28 |
+
16 C6 -20.4760 -3.9260 4.7790 C.ar 1 MAO 0.1298
|
| 29 |
+
17 N6 -21.3500 -3.0490 4.2780 N.pl3 1 MAO -0.3152
|
| 30 |
+
18 C5 -19.2340 -4.2140 4.1840 C.ar 1 MAO 0.1045
|
| 31 |
+
19 N7 -18.6100 -3.7360 3.0390 N.2 1 MAO -0.2958
|
| 32 |
+
20 C8 -17.4650 -4.3770 3.0130 C.2 1 MAO 0.1123
|
| 33 |
+
21 C2' -15.3220 -5.5480 5.5260 C.3 1 MAO 0.1386
|
| 34 |
+
22 O2' -14.3400 -4.6420 5.0580 O.3 1 MAO -0.3836
|
| 35 |
+
23 C3' -14.7290 -6.8290 6.0910 C.3 1 MAO 0.1174
|
| 36 |
+
24 O3' -13.6310 -7.2280 5.2700 O.3 1 MAO -0.3863
|
| 37 |
+
25 H1 -21.9686 -10.6062 10.3749 H 1 MAO 0.2319
|
| 38 |
+
26 H2 -21.4652 -9.0407 10.3046 H 1 MAO 0.2319
|
| 39 |
+
27 H3 -20.3901 -10.2628 10.0589 H 1 MAO 0.2319
|
| 40 |
+
28 H4 -20.9984 -7.9452 8.0673 H 1 MAO 0.0670
|
| 41 |
+
29 H5 -20.8029 -9.1290 6.7305 H 1 MAO 0.0670
|
| 42 |
+
30 H6 -18.9417 -10.1639 8.6351 H 1 MAO 0.0839
|
| 43 |
+
31 H7 -18.8181 -8.4022 8.9634 H 1 MAO 0.0839
|
| 44 |
+
32 H8 -18.6504 -8.6208 6.0838 H 1 MAO 0.2032
|
| 45 |
+
33 H9 -16.8973 -10.2392 5.6485 H 1 MAO 0.0778
|
| 46 |
+
34 H10 -18.3704 -11.0164 6.3212 H 1 MAO 0.0778
|
| 47 |
+
35 H11 -16.9627 -10.6863 7.3870 H 1 MAO 0.0778
|
| 48 |
+
36 H12 -16.2369 -8.3258 8.0222 H 1 MAO 0.0841
|
| 49 |
+
37 H13 -17.2066 -6.9380 7.4220 H 1 MAO 0.0841
|
| 50 |
+
38 H14 -15.4785 -8.8132 5.7555 H 1 MAO 0.0678
|
| 51 |
+
39 H15 -15.5245 -6.2180 3.4733 H 1 MAO 0.0996
|
| 52 |
+
40 H16 -20.2266 -5.9550 7.3337 H 1 MAO 0.0996
|
| 53 |
+
41 H17 -21.1298 -2.5415 3.4092 H 1 MAO 0.1820
|
| 54 |
+
42 H18 -22.2442 -2.8802 4.7605 H 1 MAO 0.1820
|
| 55 |
+
43 H19 -16.7208 -4.2359 2.2306 H 1 MAO 0.1349
|
| 56 |
+
44 H20 -15.9537 -5.0420 6.2709 H 1 MAO 0.0676
|
| 57 |
+
45 H21 -13.7606 -5.0896 4.4527 H 1 MAO 0.2101
|
| 58 |
+
46 H22 -14.4075 -6.7134 7.1366 H 1 MAO 0.0649
|
| 59 |
+
47 H23 -12.9738 -6.5421 5.2669 H 1 MAO 0.2100
|
| 60 |
+
@<TRIPOS>BOND
|
| 61 |
+
1 1 2 1
|
| 62 |
+
2 2 3 1
|
| 63 |
+
3 3 4 1
|
| 64 |
+
4 4 5 1
|
| 65 |
+
5 5 6 1
|
| 66 |
+
6 5 7 1
|
| 67 |
+
7 7 8 1
|
| 68 |
+
8 8 9 1
|
| 69 |
+
9 8 23 1
|
| 70 |
+
10 9 10 1
|
| 71 |
+
11 10 11 1
|
| 72 |
+
12 10 21 1
|
| 73 |
+
13 11 12 1
|
| 74 |
+
14 11 20 1
|
| 75 |
+
15 12 13 ar
|
| 76 |
+
16 12 18 ar
|
| 77 |
+
17 13 14 ar
|
| 78 |
+
18 14 15 ar
|
| 79 |
+
19 15 16 ar
|
| 80 |
+
20 16 17 1
|
| 81 |
+
21 16 18 ar
|
| 82 |
+
22 18 19 1
|
| 83 |
+
23 19 20 2
|
| 84 |
+
24 21 22 1
|
| 85 |
+
25 21 23 1
|
| 86 |
+
26 23 24 1
|
| 87 |
+
27 1 25 1
|
| 88 |
+
28 1 26 1
|
| 89 |
+
29 1 27 1
|
| 90 |
+
30 3 28 1
|
| 91 |
+
31 3 29 1
|
| 92 |
+
32 4 30 1
|
| 93 |
+
33 4 31 1
|
| 94 |
+
34 5 32 1
|
| 95 |
+
35 6 33 1
|
| 96 |
+
36 6 34 1
|
| 97 |
+
37 6 35 1
|
| 98 |
+
38 7 36 1
|
| 99 |
+
39 7 37 1
|
| 100 |
+
40 8 38 1
|
| 101 |
+
41 10 39 1
|
| 102 |
+
42 14 40 1
|
| 103 |
+
43 17 41 1
|
| 104 |
+
44 17 42 1
|
| 105 |
+
45 20 43 1
|
| 106 |
+
46 21 44 1
|
| 107 |
+
47 22 45 1
|
| 108 |
+
48 23 46 1
|
| 109 |
+
49 24 47 1
|
| 110 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 111 |
+
1 MAO 1
|
| 112 |
+
|
1i72/1i72_ligand.sdf
ADDED
|
@@ -0,0 +1,102 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1i72_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
47 49 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-21.3420 -9.9630 9.9170 N 0 3 0 0 0
|
| 6 |
+
-21.6260 -9.9340 8.5300 O 0 0 0 0 0
|
| 7 |
+
-20.6960 -8.9720 7.8140 C 0 0 0 0 0
|
| 8 |
+
-19.0930 -9.1590 8.2140 C 0 0 0 0 0
|
| 9 |
+
-18.1080 -8.9750 6.8560 N 0 3 0 0 0
|
| 10 |
+
-17.5480 -10.3170 6.5320 C 0 0 0 0 0
|
| 11 |
+
-16.8130 -7.9340 7.1710 C 0 0 0 0 0
|
| 12 |
+
-15.8910 -7.8140 5.9590 C 0 0 0 0 0
|
| 13 |
+
-16.6520 -7.3520 4.8080 O 0 0 0 0 0
|
| 14 |
+
-16.1520 -6.1000 4.3690 C 0 0 0 0 0
|
| 15 |
+
-17.2940 -5.2420 4.0650 N 0 0 0 0 0
|
| 16 |
+
-18.4380 -5.1470 4.8210 C 0 0 0 0 0
|
| 17 |
+
-18.7230 -5.8160 5.9530 N 0 0 0 0 0
|
| 18 |
+
-19.9180 -5.4600 6.4200 C 0 0 0 0 0
|
| 19 |
+
-20.7930 -4.5770 5.9210 N 0 0 0 0 0
|
| 20 |
+
-20.4760 -3.9260 4.7790 C 0 0 0 0 0
|
| 21 |
+
-21.3500 -3.0490 4.2780 N 0 0 0 0 0
|
| 22 |
+
-19.2340 -4.2140 4.1840 C 0 0 0 0 0
|
| 23 |
+
-18.6100 -3.7360 3.0390 N 0 0 0 0 0
|
| 24 |
+
-17.4650 -4.3770 3.0130 C 0 0 0 0 0
|
| 25 |
+
-15.3220 -5.5480 5.5260 C 0 0 0 0 0
|
| 26 |
+
-14.3400 -4.6420 5.0580 O 0 0 0 0 0
|
| 27 |
+
-14.7290 -6.8290 6.0910 C 0 0 0 0 0
|
| 28 |
+
-13.6310 -7.2280 5.2700 O 0 0 0 0 0
|
| 29 |
+
-21.9766 -10.6142 10.3792 H 0 0 0 0 0
|
| 30 |
+
-20.3786 -10.2664 10.0593 H 0 0 0 0 0
|
| 31 |
+
-21.4669 -9.0292 10.3080 H 0 0 0 0 0
|
| 32 |
+
-20.9869 -7.9629 8.1059 H 0 0 0 0 0
|
| 33 |
+
-20.7880 -9.1676 6.7456 H 0 0 0 0 0
|
| 34 |
+
-18.9474 -10.1602 8.6195 H 0 0 0 0 0
|
| 35 |
+
-18.8239 -8.3992 8.9478 H 0 0 0 0 0
|
| 36 |
+
-18.6595 -8.5853 6.0915 H 0 0 0 0 0
|
| 37 |
+
-16.9042 -10.2388 5.6559 H 0 0 0 0 0
|
| 38 |
+
-16.9676 -10.6814 7.3796 H 0 0 0 0 0
|
| 39 |
+
-18.3639 -11.0092 6.3242 H 0 0 0 0 0
|
| 40 |
+
-16.2389 -8.3365 8.0056 H 0 0 0 0 0
|
| 41 |
+
-17.2103 -6.9462 7.4043 H 0 0 0 0 0
|
| 42 |
+
-15.4749 -8.8164 5.8583 H 0 0 0 0 0
|
| 43 |
+
-15.5353 -6.1688 3.4728 H 0 0 0 0 0
|
| 44 |
+
-20.2283 -5.9577 7.3387 H 0 0 0 0 0
|
| 45 |
+
-22.2355 -2.8818 4.7558 H 0 0 0 0 0
|
| 46 |
+
-21.1319 -2.5464 3.4176 H 0 0 0 0 0
|
| 47 |
+
-16.7201 -4.2358 2.2299 H 0 0 0 0 0
|
| 48 |
+
-15.8775 -4.9680 6.2629 H 0 0 0 0 0
|
| 49 |
+
-13.8325 -4.3095 5.8020 H 0 0 0 0 0
|
| 50 |
+
-14.3528 -6.7489 7.1109 H 0 0 0 0 0
|
| 51 |
+
-12.9140 -6.5972 5.3678 H 0 0 0 0 0
|
| 52 |
+
1 2 1 0 0 0
|
| 53 |
+
2 3 1 0 0 0
|
| 54 |
+
3 4 1 0 0 0
|
| 55 |
+
4 5 1 0 0 0
|
| 56 |
+
5 6 1 0 0 0
|
| 57 |
+
5 7 1 0 0 0
|
| 58 |
+
7 8 1 0 0 0
|
| 59 |
+
8 9 1 0 0 0
|
| 60 |
+
8 23 1 0 0 0
|
| 61 |
+
9 10 1 0 0 0
|
| 62 |
+
10 11 1 0 0 0
|
| 63 |
+
10 21 1 0 0 0
|
| 64 |
+
11 12 4 0 0 0
|
| 65 |
+
11 20 4 0 0 0
|
| 66 |
+
12 13 4 0 0 0
|
| 67 |
+
12 18 4 0 0 0
|
| 68 |
+
13 14 4 0 0 0
|
| 69 |
+
14 15 4 0 0 0
|
| 70 |
+
15 16 4 0 0 0
|
| 71 |
+
16 17 1 0 0 0
|
| 72 |
+
16 18 4 0 0 0
|
| 73 |
+
18 19 4 0 0 0
|
| 74 |
+
19 20 4 0 0 0
|
| 75 |
+
21 22 1 0 0 0
|
| 76 |
+
21 23 1 0 0 0
|
| 77 |
+
23 24 1 0 0 0
|
| 78 |
+
1 25 1 0 0 0
|
| 79 |
+
1 26 1 0 0 0
|
| 80 |
+
1 27 1 0 0 0
|
| 81 |
+
3 28 1 0 0 0
|
| 82 |
+
3 29 1 0 0 0
|
| 83 |
+
4 30 1 0 0 0
|
| 84 |
+
4 31 1 0 0 0
|
| 85 |
+
5 32 1 0 0 0
|
| 86 |
+
6 33 1 0 0 0
|
| 87 |
+
6 34 1 0 0 0
|
| 88 |
+
6 35 1 0 0 0
|
| 89 |
+
7 36 1 0 0 0
|
| 90 |
+
7 37 1 0 0 0
|
| 91 |
+
8 38 1 0 0 0
|
| 92 |
+
10 39 1 0 0 0
|
| 93 |
+
14 40 1 0 0 0
|
| 94 |
+
17 41 1 0 0 0
|
| 95 |
+
17 42 1 0 0 0
|
| 96 |
+
20 43 1 0 0 0
|
| 97 |
+
21 44 1 0 0 0
|
| 98 |
+
22 45 1 0 0 0
|
| 99 |
+
23 46 1 0 0 0
|
| 100 |
+
24 47 1 0 0 0
|
| 101 |
+
M END
|
| 102 |
+
$$$$
|
1i72/1i72_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1i72/1i72_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1nu8/1nu8_ligand.mol2
ADDED
|
@@ -0,0 +1,132 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
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|
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|
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|
|
|
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|
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|
|
|
|
|
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|
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|
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|
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|
|
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|
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|
|
|
|
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|
|
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|
|
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|
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|
|
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|
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|
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|
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|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:50 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1nu8_ligand
|
| 7 |
+
58 58 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N 64.3840 73.9810 69.2100 N.4 1 ILE 0.2381
|
| 14 |
+
2 CA 65.7640 73.4560 69.1910 C.3 1 ILE 0.0676
|
| 15 |
+
3 C 65.7780 72.0970 68.4740 C.2 1 ILE 0.2277
|
| 16 |
+
4 O 65.0510 71.1730 68.8830 O.2 1 ILE -0.3907
|
| 17 |
+
5 CB 66.3130 73.2970 70.6330 C.3 1 ILE 0.0164
|
| 18 |
+
6 CG1 66.1200 74.5790 71.4490 C.3 1 ILE -0.0460
|
| 19 |
+
7 CG2 67.7790 72.8950 70.6060 C.3 1 ILE -0.0551
|
| 20 |
+
8 CD1 66.4390 74.4340 72.9500 C.3 1 ILE -0.0647
|
| 21 |
+
9 N 66.6090 71.9670 67.4380 N.am 1 PRO -0.2576
|
| 22 |
+
10 CA 66.6670 70.7270 66.6340 C.3 1 PRO 0.1136
|
| 23 |
+
11 C 67.4330 69.4950 67.1130 C.3 1 PRO 0.1053
|
| 24 |
+
12 O 68.7420 69.5610 67.4480 O.3 1 PRO -0.3507
|
| 25 |
+
13 CB 67.4580 71.1530 65.4180 C.3 1 PRO -0.0200
|
| 26 |
+
14 CG 68.3930 72.2210 65.9390 C.3 1 PRO -0.0301
|
| 27 |
+
15 CD 67.6510 72.9290 67.0220 C.3 1 PRO 0.0348
|
| 28 |
+
16 N 66.4960 69.0400 68.1510 N.4 1 ILE 0.2646
|
| 29 |
+
17 CA 66.9020 67.9490 69.0320 C.3 1 ILE 0.0353
|
| 30 |
+
18 C 65.7190 67.0690 69.4870 C.2 1 ILE 0.0848
|
| 31 |
+
19 O 64.7620 67.5710 70.0860 O.co2 1 ILE -0.5642
|
| 32 |
+
20 CB 67.7540 68.4200 70.3030 C.3 1 ILE 0.0111
|
| 33 |
+
21 CG1 67.6310 67.4220 71.4840 C.3 1 ILE -0.0466
|
| 34 |
+
22 CG2 67.3350 69.7690 70.7880 C.3 1 ILE -0.0557
|
| 35 |
+
23 CD1 68.9270 67.2260 72.2750 C.3 1 ILE -0.0647
|
| 36 |
+
24 OXT 65.7170 65.8420 69.2880 O.co2 1 ILE -0.5642
|
| 37 |
+
25 H1 64.0477 74.0762 68.2645 H 1 ILE 0.2015
|
| 38 |
+
26 H2 64.3733 74.8815 69.6627 H 1 ILE 0.2015
|
| 39 |
+
27 H3 63.7889 73.3436 69.7156 H 1 ILE 0.2015
|
| 40 |
+
28 H4 66.4067 74.1601 68.6422 H 1 ILE 0.1101
|
| 41 |
+
29 H5 65.7466 72.4928 71.1253 H 1 ILE 0.0378
|
| 42 |
+
30 H6 65.0712 74.8953 71.3495 H 1 ILE 0.0269
|
| 43 |
+
31 H7 66.7782 75.3549 71.0311 H 1 ILE 0.0269
|
| 44 |
+
32 H8 67.8958 71.9739 70.0161 H 1 ILE 0.0236
|
| 45 |
+
33 H9 68.1300 72.7193 71.6336 H 1 ILE 0.0236
|
| 46 |
+
34 H10 68.3718 73.7008 70.1487 H 1 ILE 0.0236
|
| 47 |
+
35 H11 66.2737 75.3973 73.4547 H 1 ILE 0.0230
|
| 48 |
+
36 H12 67.4890 74.1305 73.0741 H 1 ILE 0.0230
|
| 49 |
+
37 H13 65.7819 73.6708 73.3925 H 1 ILE 0.0230
|
| 50 |
+
38 H14 65.6394 70.4248 66.3837 H 1 PRO 0.0642
|
| 51 |
+
39 H15 67.4119 68.7630 66.2922 H 1 PRO 0.1208
|
| 52 |
+
40 H16 68.8522 70.1653 68.1727 H 1 PRO 0.2155
|
| 53 |
+
41 H17 66.7925 71.5614 64.6431 H 1 PRO 0.0291
|
| 54 |
+
42 H18 68.0251 70.3058 65.0050 H 1 PRO 0.0291
|
| 55 |
+
43 H19 68.6561 72.9235 65.1345 H 1 PRO 0.0285
|
| 56 |
+
44 H20 69.3092 71.7634 66.3404 H 1 PRO 0.0285
|
| 57 |
+
45 H21 68.3202 73.1665 67.8621 H 1 PRO 0.0522
|
| 58 |
+
46 H22 67.1966 73.8558 66.6417 H 1 PRO 0.0522
|
| 59 |
+
47 H23 65.6540 68.7449 67.6820 H 1 ILE 0.2059
|
| 60 |
+
48 H24 66.2934 69.8348 68.7369 H 1 ILE 0.2059
|
| 61 |
+
49 H25 67.5632 67.3061 68.4324 H 1 ILE 0.1028
|
| 62 |
+
50 H26 68.8097 68.4716 69.9984 H 1 ILE 0.0371
|
| 63 |
+
51 H27 67.3216 66.4464 71.0809 H 1 ILE 0.0268
|
| 64 |
+
52 H28 66.8592 67.7956 72.1729 H 1 ILE 0.0268
|
| 65 |
+
53 H29 67.4141 70.4952 69.9656 H 1 ILE 0.0235
|
| 66 |
+
54 H30 67.9887 70.0803 71.6161 H 1 ILE 0.0235
|
| 67 |
+
55 H31 66.2936 69.7252 71.1395 H 1 ILE 0.0235
|
| 68 |
+
56 H32 68.7542 66.5074 73.0897 H 1 ILE 0.0230
|
| 69 |
+
57 H33 69.2478 68.1895 72.6979 H 1 ILE 0.0230
|
| 70 |
+
58 H34 69.7102 66.8402 71.6059 H 1 ILE 0.0230
|
| 71 |
+
@<TRIPOS>BOND
|
| 72 |
+
1 1 2 1
|
| 73 |
+
2 2 3 1
|
| 74 |
+
3 2 5 1
|
| 75 |
+
4 3 4 2
|
| 76 |
+
5 3 9 am
|
| 77 |
+
6 5 6 1
|
| 78 |
+
7 5 7 1
|
| 79 |
+
8 6 8 1
|
| 80 |
+
9 9 10 1
|
| 81 |
+
10 9 15 1
|
| 82 |
+
11 10 11 1
|
| 83 |
+
12 10 13 1
|
| 84 |
+
13 11 12 1
|
| 85 |
+
14 11 16 1
|
| 86 |
+
15 13 14 1
|
| 87 |
+
16 14 15 1
|
| 88 |
+
17 16 17 1
|
| 89 |
+
18 17 18 1
|
| 90 |
+
19 17 20 1
|
| 91 |
+
20 18 19 ar
|
| 92 |
+
21 18 24 ar
|
| 93 |
+
22 20 21 1
|
| 94 |
+
23 20 22 1
|
| 95 |
+
24 21 23 1
|
| 96 |
+
25 1 25 1
|
| 97 |
+
26 1 26 1
|
| 98 |
+
27 1 27 1
|
| 99 |
+
28 2 28 1
|
| 100 |
+
29 5 29 1
|
| 101 |
+
30 6 30 1
|
| 102 |
+
31 6 31 1
|
| 103 |
+
32 7 32 1
|
| 104 |
+
33 7 33 1
|
| 105 |
+
34 7 34 1
|
| 106 |
+
35 8 35 1
|
| 107 |
+
36 8 36 1
|
| 108 |
+
37 8 37 1
|
| 109 |
+
38 10 38 1
|
| 110 |
+
39 11 39 1
|
| 111 |
+
40 12 40 1
|
| 112 |
+
41 13 41 1
|
| 113 |
+
42 13 42 1
|
| 114 |
+
43 14 43 1
|
| 115 |
+
44 14 44 1
|
| 116 |
+
45 15 45 1
|
| 117 |
+
46 15 46 1
|
| 118 |
+
47 16 47 1
|
| 119 |
+
48 16 48 1
|
| 120 |
+
49 17 49 1
|
| 121 |
+
50 20 50 1
|
| 122 |
+
51 21 51 1
|
| 123 |
+
52 21 52 1
|
| 124 |
+
53 22 53 1
|
| 125 |
+
54 22 54 1
|
| 126 |
+
55 22 55 1
|
| 127 |
+
56 23 56 1
|
| 128 |
+
57 23 57 1
|
| 129 |
+
58 23 58 1
|
| 130 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 131 |
+
1 ILE 1
|
| 132 |
+
|
1nu8/1nu8_ligand.sdf
ADDED
|
@@ -0,0 +1,124 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1nu8_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
59 59 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
64.3840 73.9810 69.2100 N 0 3 0 0 0
|
| 6 |
+
65.7640 73.4560 69.1910 C 0 0 0 0 0
|
| 7 |
+
65.7780 72.0970 68.4740 C 0 0 0 0 0
|
| 8 |
+
65.0510 71.1730 68.8830 O 0 0 0 0 0
|
| 9 |
+
66.3130 73.2970 70.6330 C 0 0 0 0 0
|
| 10 |
+
66.1200 74.5790 71.4490 C 0 0 0 0 0
|
| 11 |
+
67.7790 72.8950 70.6060 C 0 0 0 0 0
|
| 12 |
+
66.4390 74.4340 72.9500 C 0 0 0 0 0
|
| 13 |
+
66.6090 71.9670 67.4380 N 0 0 0 0 0
|
| 14 |
+
66.6670 70.7270 66.6340 C 0 0 0 0 0
|
| 15 |
+
67.4330 69.4950 67.1130 C 0 0 0 0 0
|
| 16 |
+
68.7420 69.5610 67.4480 O 0 0 0 0 0
|
| 17 |
+
67.4580 71.1530 65.4180 C 0 0 0 0 0
|
| 18 |
+
68.3930 72.2210 65.9390 C 0 0 0 0 0
|
| 19 |
+
67.6510 72.9290 67.0220 C 0 0 0 0 0
|
| 20 |
+
66.4960 69.0400 68.1510 N 0 3 0 0 0
|
| 21 |
+
66.9020 67.9490 69.0320 C 0 0 0 0 0
|
| 22 |
+
65.7190 67.0690 69.4870 C 0 0 0 0 0
|
| 23 |
+
64.7620 67.5710 70.0860 O 0 0 0 0 0
|
| 24 |
+
67.7540 68.4200 70.3030 C 0 0 0 0 0
|
| 25 |
+
67.6310 67.4220 71.4840 C 0 0 0 0 0
|
| 26 |
+
67.3350 69.7690 70.7880 C 0 0 0 0 0
|
| 27 |
+
68.9270 67.2260 72.2750 C 0 0 0 0 0
|
| 28 |
+
65.7170 65.8420 69.2880 O 0 0 0 0 0
|
| 29 |
+
64.0448 74.0770 68.2528 H 0 0 0 0 0
|
| 30 |
+
63.7829 73.3352 69.7219 H 0 0 0 0 0
|
| 31 |
+
64.3744 74.8922 69.6683 H 0 0 0 0 0
|
| 32 |
+
66.4026 74.1614 68.6593 H 0 0 0 0 0
|
| 33 |
+
65.7444 72.5046 71.1198 H 0 0 0 0 0
|
| 34 |
+
65.0676 74.8519 71.3710 H 0 0 0 0 0
|
| 35 |
+
66.8095 75.3209 71.0461 H 0 0 0 0 0
|
| 36 |
+
68.3653 73.6943 70.1527 H 0 0 0 0 0
|
| 37 |
+
68.1256 72.7213 71.6247 H 0 0 0 0 0
|
| 38 |
+
67.8934 71.9822 70.0213 H 0 0 0 0 0
|
| 39 |
+
65.7873 73.6775 73.3872 H 0 0 0 0 0
|
| 40 |
+
67.4796 74.1332 73.0716 H 0 0 0 0 0
|
| 41 |
+
66.2749 75.3891 73.4489 H 0 0 0 0 0
|
| 42 |
+
65.6297 70.3967 66.5784 H 0 0 0 0 0
|
| 43 |
+
67.6501 68.8019 66.3003 H 0 0 0 0 0
|
| 44 |
+
69.0451 68.6924 67.7224 H 0 0 0 0 0
|
| 45 |
+
66.8159 71.5228 64.6186 H 0 0 0 0 0
|
| 46 |
+
67.9963 70.3204 64.9652 H 0 0 0 0 0
|
| 47 |
+
68.6843 72.9099 65.1462 H 0 0 0 0 0
|
| 48 |
+
69.3179 71.7846 66.3160 H 0 0 0 0 0
|
| 49 |
+
68.3023 73.2123 67.8488 H 0 0 0 0 0
|
| 50 |
+
67.2260 73.8726 66.6798 H 0 0 0 0 0
|
| 51 |
+
65.6883 68.6824 67.6409 H 0 0 0 0 0
|
| 52 |
+
66.3701 69.8443 68.7656 H 0 0 0 0 0
|
| 53 |
+
67.5604 67.3438 68.4087 H 0 0 0 0 0
|
| 54 |
+
68.7891 68.4599 69.9639 H 0 0 0 0 0
|
| 55 |
+
67.3619 66.4540 71.0613 H 0 0 0 0 0
|
| 56 |
+
66.8909 67.8282 72.1735 H 0 0 0 0 0
|
| 57 |
+
67.4770 70.5001 69.9921 H 0 0 0 0 0
|
| 58 |
+
66.2835 69.7405 71.0736 H 0 0 0 0 0
|
| 59 |
+
67.9398 70.0474 71.6510 H 0 0 0 0 0
|
| 60 |
+
69.7022 66.8438 71.6109 H 0 0 0 0 0
|
| 61 |
+
69.2438 68.1813 72.6934 H 0 0 0 0 0
|
| 62 |
+
68.7545 66.5138 73.0819 H 0 0 0 0 0
|
| 63 |
+
66.5155 65.5942 68.8161 H 0 0 0 0 0
|
| 64 |
+
1 2 1 0 0 0
|
| 65 |
+
2 3 1 0 0 0
|
| 66 |
+
2 5 1 0 0 0
|
| 67 |
+
3 4 2 0 0 0
|
| 68 |
+
3 9 1 0 0 0
|
| 69 |
+
5 6 1 0 0 0
|
| 70 |
+
5 7 1 0 0 0
|
| 71 |
+
6 8 1 0 0 0
|
| 72 |
+
9 10 1 0 0 0
|
| 73 |
+
9 15 1 0 0 0
|
| 74 |
+
10 11 1 0 0 0
|
| 75 |
+
10 13 1 0 0 0
|
| 76 |
+
11 12 1 0 0 0
|
| 77 |
+
11 16 1 0 0 0
|
| 78 |
+
13 14 1 0 0 0
|
| 79 |
+
14 15 1 0 0 0
|
| 80 |
+
16 17 1 0 0 0
|
| 81 |
+
17 18 1 0 0 0
|
| 82 |
+
17 20 1 0 0 0
|
| 83 |
+
18 19 2 0 0 0
|
| 84 |
+
18 24 1 0 0 0
|
| 85 |
+
20 21 1 0 0 0
|
| 86 |
+
20 22 1 0 0 0
|
| 87 |
+
21 23 1 0 0 0
|
| 88 |
+
1 25 1 0 0 0
|
| 89 |
+
1 26 1 0 0 0
|
| 90 |
+
1 27 1 0 0 0
|
| 91 |
+
2 28 1 0 0 0
|
| 92 |
+
5 29 1 0 0 0
|
| 93 |
+
6 30 1 0 0 0
|
| 94 |
+
6 31 1 0 0 0
|
| 95 |
+
7 32 1 0 0 0
|
| 96 |
+
7 33 1 0 0 0
|
| 97 |
+
7 34 1 0 0 0
|
| 98 |
+
8 35 1 0 0 0
|
| 99 |
+
8 36 1 0 0 0
|
| 100 |
+
8 37 1 0 0 0
|
| 101 |
+
10 38 1 0 0 0
|
| 102 |
+
11 39 1 0 0 0
|
| 103 |
+
12 40 1 0 0 0
|
| 104 |
+
13 41 1 0 0 0
|
| 105 |
+
13 42 1 0 0 0
|
| 106 |
+
14 43 1 0 0 0
|
| 107 |
+
14 44 1 0 0 0
|
| 108 |
+
15 45 1 0 0 0
|
| 109 |
+
15 46 1 0 0 0
|
| 110 |
+
16 47 1 0 0 0
|
| 111 |
+
16 48 1 0 0 0
|
| 112 |
+
17 49 1 0 0 0
|
| 113 |
+
20 50 1 0 0 0
|
| 114 |
+
21 51 1 0 0 0
|
| 115 |
+
21 52 1 0 0 0
|
| 116 |
+
22 53 1 0 0 0
|
| 117 |
+
22 54 1 0 0 0
|
| 118 |
+
22 55 1 0 0 0
|
| 119 |
+
23 56 1 0 0 0
|
| 120 |
+
23 57 1 0 0 0
|
| 121 |
+
23 58 1 0 0 0
|
| 122 |
+
24 59 1 0 0 0
|
| 123 |
+
M END
|
| 124 |
+
$$$$
|
1nu8/1nu8_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1nu8/1nu8_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1o5r/1o5r_ligand.mol2
ADDED
|
@@ -0,0 +1,137 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:52 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1o5r_ligand
|
| 7 |
+
59 62 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 51.9840 54.5140 20.7520 C.2 1 FR9 0.0642
|
| 14 |
+
2 N2 52.0530 55.5750 21.7700 N.pl3 1 FR9 -0.2369
|
| 15 |
+
3 C3 51.7930 54.9070 22.8850 C.2 1 FR9 0.1035
|
| 16 |
+
4 N4 51.6380 53.6160 22.7630 N.2 1 FR9 -0.3095
|
| 17 |
+
5 C5 51.7660 53.3080 21.3420 C.2 1 FR9 0.0902
|
| 18 |
+
6 C8 51.7380 51.9640 20.7950 C.2 1 FR9 0.1892
|
| 19 |
+
7 O9 51.9080 51.9200 19.6970 O.2 1 FR9 -0.3981
|
| 20 |
+
8 N10 51.4150 51.0140 21.5230 N.am 1 FR9 -0.3040
|
| 21 |
+
9 C13 52.0850 57.0330 21.6130 C.3 1 FR9 0.0975
|
| 22 |
+
10 C14 53.5120 57.6680 21.6270 C.3 1 FR9 0.0758
|
| 23 |
+
11 O15 54.5430 57.4310 22.6980 O.3 1 FR9 -0.3918
|
| 24 |
+
12 C18 51.3820 57.4530 20.3350 C.3 1 FR9 0.0073
|
| 25 |
+
13 C19 49.8710 57.5460 20.5300 C.3 1 FR9 0.0529
|
| 26 |
+
14 N22 49.2310 57.6440 19.2360 N.pl3 1 FR9 -0.2727
|
| 27 |
+
15 C27 48.7350 58.8100 18.7000 C.2 1 FR9 0.0168
|
| 28 |
+
16 C28 48.2680 58.5680 17.4420 C.2 1 FR9 -0.0726
|
| 29 |
+
17 C29 48.4750 57.1790 17.2260 C.ar 1 FR9 -0.0394
|
| 30 |
+
18 C30 49.0830 56.6520 18.3890 C.ar 1 FR9 0.0516
|
| 31 |
+
19 C31 48.1540 56.3370 16.1950 C.ar 1 FR9 -0.0828
|
| 32 |
+
20 C32 48.4460 54.9760 16.2970 C.ar 1 FR9 -0.0539
|
| 33 |
+
21 C33 49.0830 54.5020 17.4470 C.ar 1 FR9 0.0534
|
| 34 |
+
22 C34 49.3700 55.3570 18.4790 C.ar 1 FR9 -0.0251
|
| 35 |
+
23 N1 49.3130 53.2450 17.7210 N.am 1 FR9 -0.2248
|
| 36 |
+
24 C2 49.2560 52.2020 16.8530 C.2 1 FR9 0.2876
|
| 37 |
+
25 O1 48.7460 52.3280 15.7660 O.2 1 FR9 -0.3908
|
| 38 |
+
26 N3 49.5190 51.0810 17.4430 N.am 1 FR9 -0.2568
|
| 39 |
+
27 C6 49.2960 49.8220 16.7820 C.3 1 FR9 0.0653
|
| 40 |
+
28 C7 47.7260 49.3490 18.7000 C.ar 1 FR9 -0.0584
|
| 41 |
+
29 C11 48.0320 49.2190 17.3550 C.ar 1 FR9 -0.0212
|
| 42 |
+
30 C9 47.1680 48.5140 16.5360 C.ar 1 FR9 -0.0584
|
| 43 |
+
31 C12 45.9940 47.9860 17.0600 C.ar 1 FR9 -0.0685
|
| 44 |
+
32 C10 45.6590 48.1380 18.4150 C.ar 1 FR9 -0.0687
|
| 45 |
+
33 C15 46.5700 48.7720 19.2010 C.ar 1 FR9 -0.0685
|
| 46 |
+
34 H1 52.0920 54.6720 19.6799 H 1 FR9 0.0990
|
| 47 |
+
35 H2 51.7131 55.4069 23.8492 H 1 FR9 0.1238
|
| 48 |
+
36 H3 51.3935 50.0852 21.1529 H 1 FR9 0.1799
|
| 49 |
+
37 H4 51.1760 51.1764 22.4803 H 1 FR9 0.1799
|
| 50 |
+
38 H5 51.5307 57.4571 22.4633 H 1 FR9 0.0690
|
| 51 |
+
39 H6 53.3511 58.7560 21.6079 H 1 FR9 0.0589
|
| 52 |
+
40 H7 53.9855 57.3507 20.6862 H 1 FR9 0.0589
|
| 53 |
+
41 H8 54.7476 56.5043 22.7395 H 1 FR9 0.2095
|
| 54 |
+
42 H9 51.5958 56.7127 19.5500 H 1 FR9 0.0323
|
| 55 |
+
43 H10 51.7632 58.4371 20.0246 H 1 FR9 0.0323
|
| 56 |
+
44 H11 49.6311 58.4376 21.1279 H 1 FR9 0.0599
|
| 57 |
+
45 H12 49.5110 56.6469 21.0516 H 1 FR9 0.0599
|
| 58 |
+
46 H13 48.7180 59.7761 19.2024 H 1 FR9 0.0873
|
| 59 |
+
47 H14 47.8299 59.2861 16.7504 H 1 FR9 0.0266
|
| 60 |
+
48 H15 47.6752 56.7258 15.3035 H 1 FR9 0.0519
|
| 61 |
+
49 H16 48.1823 54.2959 15.4951 H 1 FR9 0.0440
|
| 62 |
+
50 H17 49.8364 54.9729 19.3790 H 1 FR9 0.0396
|
| 63 |
+
51 H18 49.5559 53.0290 18.6667 H 1 FR9 0.2237
|
| 64 |
+
52 H19 49.8834 51.0894 18.3742 H 1 FR9 0.1879
|
| 65 |
+
53 H20 50.1471 49.1486 16.9616 H 1 FR9 0.0681
|
| 66 |
+
54 H21 49.1774 49.9826 15.7003 H 1 FR9 0.0681
|
| 67 |
+
55 H22 48.3883 49.9000 19.3579 H 1 FR9 0.0557
|
| 68 |
+
56 H23 47.4062 48.3738 15.4878 H 1 FR9 0.0557
|
| 69 |
+
57 H24 45.3204 47.4435 16.4065 H 1 FR9 0.0599
|
| 70 |
+
58 H25 44.7215 47.7686 18.8145 H 1 FR9 0.0559
|
| 71 |
+
59 H26 46.3834 48.8285 20.2673 H 1 FR9 0.0599
|
| 72 |
+
@<TRIPOS>BOND
|
| 73 |
+
1 1 2 1
|
| 74 |
+
2 1 5 2
|
| 75 |
+
3 2 3 1
|
| 76 |
+
4 2 9 1
|
| 77 |
+
5 3 4 2
|
| 78 |
+
6 4 5 1
|
| 79 |
+
7 5 6 1
|
| 80 |
+
8 6 7 2
|
| 81 |
+
9 6 8 am
|
| 82 |
+
10 9 10 1
|
| 83 |
+
11 9 12 1
|
| 84 |
+
12 10 11 1
|
| 85 |
+
13 12 13 1
|
| 86 |
+
14 13 14 1
|
| 87 |
+
15 14 15 1
|
| 88 |
+
16 14 18 1
|
| 89 |
+
17 15 16 2
|
| 90 |
+
18 16 17 1
|
| 91 |
+
19 17 18 ar
|
| 92 |
+
20 17 19 ar
|
| 93 |
+
21 18 22 ar
|
| 94 |
+
22 19 20 ar
|
| 95 |
+
23 20 21 ar
|
| 96 |
+
24 21 22 ar
|
| 97 |
+
25 21 23 1
|
| 98 |
+
26 23 24 am
|
| 99 |
+
27 24 25 2
|
| 100 |
+
28 24 26 am
|
| 101 |
+
29 26 27 1
|
| 102 |
+
30 27 29 1
|
| 103 |
+
31 29 28 ar
|
| 104 |
+
32 28 33 ar
|
| 105 |
+
33 29 30 ar
|
| 106 |
+
34 30 31 ar
|
| 107 |
+
35 31 32 ar
|
| 108 |
+
36 32 33 ar
|
| 109 |
+
37 1 34 1
|
| 110 |
+
38 3 35 1
|
| 111 |
+
39 8 36 1
|
| 112 |
+
40 8 37 1
|
| 113 |
+
41 9 38 1
|
| 114 |
+
42 10 39 1
|
| 115 |
+
43 10 40 1
|
| 116 |
+
44 11 41 1
|
| 117 |
+
45 12 42 1
|
| 118 |
+
46 12 43 1
|
| 119 |
+
47 13 44 1
|
| 120 |
+
48 13 45 1
|
| 121 |
+
49 15 46 1
|
| 122 |
+
50 16 47 1
|
| 123 |
+
51 19 48 1
|
| 124 |
+
52 20 49 1
|
| 125 |
+
53 22 50 1
|
| 126 |
+
54 23 51 1
|
| 127 |
+
55 26 52 1
|
| 128 |
+
56 27 53 1
|
| 129 |
+
57 27 54 1
|
| 130 |
+
58 28 55 1
|
| 131 |
+
59 30 56 1
|
| 132 |
+
60 31 57 1
|
| 133 |
+
61 32 58 1
|
| 134 |
+
62 33 59 1
|
| 135 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 136 |
+
1 FR9 1
|
| 137 |
+
|
1o5r/1o5r_ligand.sdf
ADDED
|
@@ -0,0 +1,127 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1o5r_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
59 62 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
51.9840 54.5140 20.7520 C 0 0 0 0 0
|
| 6 |
+
52.0530 55.5750 21.7700 N 0 0 0 0 0
|
| 7 |
+
51.7930 54.9070 22.8850 C 0 0 0 0 0
|
| 8 |
+
51.6380 53.6160 22.7630 N 0 0 0 0 0
|
| 9 |
+
51.7660 53.3080 21.3420 C 0 0 0 0 0
|
| 10 |
+
51.7380 51.9640 20.7950 C 0 0 0 0 0
|
| 11 |
+
51.9080 51.9200 19.6970 O 0 0 0 0 0
|
| 12 |
+
51.4150 51.0140 21.5230 N 0 0 0 0 0
|
| 13 |
+
52.0850 57.0330 21.6130 C 0 0 0 0 0
|
| 14 |
+
53.5120 57.6680 21.6270 C 0 0 0 0 0
|
| 15 |
+
54.5430 57.4310 22.6980 O 0 0 0 0 0
|
| 16 |
+
51.3820 57.4530 20.3350 C 0 0 0 0 0
|
| 17 |
+
49.8710 57.5460 20.5300 C 0 0 0 0 0
|
| 18 |
+
49.2310 57.6440 19.2360 N 0 0 0 0 0
|
| 19 |
+
48.7350 58.8100 18.7000 C 0 0 0 0 0
|
| 20 |
+
48.2680 58.5680 17.4420 C 0 0 0 0 0
|
| 21 |
+
48.4750 57.1790 17.2260 C 0 0 0 0 0
|
| 22 |
+
49.0830 56.6520 18.3890 C 0 0 0 0 0
|
| 23 |
+
48.1540 56.3370 16.1950 C 0 0 0 0 0
|
| 24 |
+
48.4460 54.9760 16.2970 C 0 0 0 0 0
|
| 25 |
+
49.0830 54.5020 17.4470 C 0 0 0 0 0
|
| 26 |
+
49.3700 55.3570 18.4790 C 0 0 0 0 0
|
| 27 |
+
49.3130 53.2450 17.7210 N 0 0 0 0 0
|
| 28 |
+
49.2560 52.2020 16.8530 C 0 0 0 0 0
|
| 29 |
+
48.7460 52.3280 15.7660 O 0 0 0 0 0
|
| 30 |
+
49.5190 51.0810 17.4430 N 0 0 0 0 0
|
| 31 |
+
49.2960 49.8220 16.7820 C 0 0 0 0 0
|
| 32 |
+
47.7260 49.3490 18.7000 C 0 0 0 0 0
|
| 33 |
+
48.0320 49.2190 17.3550 C 0 0 0 0 0
|
| 34 |
+
47.1680 48.5140 16.5360 C 0 0 0 0 0
|
| 35 |
+
45.9940 47.9860 17.0600 C 0 0 0 0 0
|
| 36 |
+
45.6590 48.1380 18.4150 C 0 0 0 0 0
|
| 37 |
+
46.5700 48.7720 19.2010 C 0 0 0 0 0
|
| 38 |
+
52.0921 54.6722 19.6790 H 0 0 0 0 0
|
| 39 |
+
51.7130 55.4074 23.8501 H 0 0 0 0 0
|
| 40 |
+
51.2814 50.0860 21.1212 H 0 0 0 0 0
|
| 41 |
+
51.2829 51.1603 22.5238 H 0 0 0 0 0
|
| 42 |
+
51.5650 57.4100 22.4937 H 0 0 0 0 0
|
| 43 |
+
53.2958 58.7304 21.7393 H 0 0 0 0 0
|
| 44 |
+
53.9775 57.2203 20.7489 H 0 0 0 0 0
|
| 45 |
+
55.3385 57.9265 22.4901 H 0 0 0 0 0
|
| 46 |
+
51.5851 56.7053 19.5683 H 0 0 0 0 0
|
| 47 |
+
51.7531 58.4359 20.0447 H 0 0 0 0 0
|
| 48 |
+
49.6319 58.4276 21.1247 H 0 0 0 0 0
|
| 49 |
+
49.5132 56.6570 21.0493 H 0 0 0 0 0
|
| 50 |
+
48.7180 59.7769 19.2028 H 0 0 0 0 0
|
| 51 |
+
47.8295 59.2867 16.7498 H 0 0 0 0 0
|
| 52 |
+
47.6726 56.7279 15.2986 H 0 0 0 0 0
|
| 53 |
+
48.1808 54.2921 15.4907 H 0 0 0 0 0
|
| 54 |
+
49.8390 54.9708 19.3840 H 0 0 0 0 0
|
| 55 |
+
49.5607 53.0247 18.6856 H 0 0 0 0 0
|
| 56 |
+
49.8907 51.0896 18.3928 H 0 0 0 0 0
|
| 57 |
+
50.1419 49.1538 16.9434 H 0 0 0 0 0
|
| 58 |
+
49.1917 49.9711 15.7073 H 0 0 0 0 0
|
| 59 |
+
48.3920 49.9030 19.3615 H 0 0 0 0 0
|
| 60 |
+
47.4076 48.3730 15.4820 H 0 0 0 0 0
|
| 61 |
+
45.3167 47.4405 16.4029 H 0 0 0 0 0
|
| 62 |
+
44.7163 47.7666 18.8168 H 0 0 0 0 0
|
| 63 |
+
46.3824 48.8288 20.2732 H 0 0 0 0 0
|
| 64 |
+
1 2 4 0 0 0
|
| 65 |
+
1 5 4 0 0 0
|
| 66 |
+
2 3 4 0 0 0
|
| 67 |
+
2 9 1 0 0 0
|
| 68 |
+
3 4 4 0 0 0
|
| 69 |
+
4 5 4 0 0 0
|
| 70 |
+
5 6 1 0 0 0
|
| 71 |
+
6 7 2 0 0 0
|
| 72 |
+
6 8 1 0 0 0
|
| 73 |
+
9 10 1 0 0 0
|
| 74 |
+
9 12 1 0 0 0
|
| 75 |
+
10 11 1 0 0 0
|
| 76 |
+
12 13 1 0 0 0
|
| 77 |
+
13 14 1 0 0 0
|
| 78 |
+
14 15 4 0 0 0
|
| 79 |
+
14 18 4 0 0 0
|
| 80 |
+
15 16 4 0 0 0
|
| 81 |
+
16 17 4 0 0 0
|
| 82 |
+
17 18 4 0 0 0
|
| 83 |
+
17 19 4 0 0 0
|
| 84 |
+
18 22 4 0 0 0
|
| 85 |
+
19 20 4 0 0 0
|
| 86 |
+
20 21 4 0 0 0
|
| 87 |
+
21 22 4 0 0 0
|
| 88 |
+
21 23 1 0 0 0
|
| 89 |
+
23 24 1 0 0 0
|
| 90 |
+
24 25 2 0 0 0
|
| 91 |
+
24 26 1 0 0 0
|
| 92 |
+
26 27 1 0 0 0
|
| 93 |
+
27 29 1 0 0 0
|
| 94 |
+
29 28 4 0 0 0
|
| 95 |
+
28 33 4 0 0 0
|
| 96 |
+
29 30 4 0 0 0
|
| 97 |
+
30 31 4 0 0 0
|
| 98 |
+
31 32 4 0 0 0
|
| 99 |
+
32 33 4 0 0 0
|
| 100 |
+
1 34 1 0 0 0
|
| 101 |
+
3 35 1 0 0 0
|
| 102 |
+
8 36 1 0 0 0
|
| 103 |
+
8 37 1 0 0 0
|
| 104 |
+
9 38 1 0 0 0
|
| 105 |
+
10 39 1 0 0 0
|
| 106 |
+
10 40 1 0 0 0
|
| 107 |
+
11 41 1 0 0 0
|
| 108 |
+
12 42 1 0 0 0
|
| 109 |
+
12 43 1 0 0 0
|
| 110 |
+
13 44 1 0 0 0
|
| 111 |
+
13 45 1 0 0 0
|
| 112 |
+
15 46 1 0 0 0
|
| 113 |
+
16 47 1 0 0 0
|
| 114 |
+
19 48 1 0 0 0
|
| 115 |
+
20 49 1 0 0 0
|
| 116 |
+
22 50 1 0 0 0
|
| 117 |
+
23 51 1 0 0 0
|
| 118 |
+
26 52 1 0 0 0
|
| 119 |
+
27 53 1 0 0 0
|
| 120 |
+
27 54 1 0 0 0
|
| 121 |
+
28 55 1 0 0 0
|
| 122 |
+
30 56 1 0 0 0
|
| 123 |
+
31 57 1 0 0 0
|
| 124 |
+
32 58 1 0 0 0
|
| 125 |
+
33 59 1 0 0 0
|
| 126 |
+
M END
|
| 127 |
+
$$$$
|
1o5r/1o5r_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1o5r/1o5r_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1snk/1snk_ligand.mol2
ADDED
|
@@ -0,0 +1,132 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:51 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1snk_ligand
|
| 7 |
+
58 58 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C2 -17.2420 30.7340 76.3180 C.3 1 MYE -0.0558
|
| 14 |
+
2 C3 -17.0590 31.4290 77.6750 C.3 1 MYE -0.0511
|
| 15 |
+
3 C4 -15.7270 32.2230 77.6910 C.3 1 MYE -0.0278
|
| 16 |
+
4 C5 -15.6540 33.1020 78.9830 C.3 1 MYE 0.0651
|
| 17 |
+
5 N6 -16.6100 34.1840 78.8960 N.am 1 MYE -0.2798
|
| 18 |
+
6 C7 -17.4310 34.4170 79.9100 C.2 1 MYE 0.2019
|
| 19 |
+
7 O8 -17.3960 33.6950 80.8890 O.2 1 MYE -0.3945
|
| 20 |
+
8 C9 -18.4200 35.5780 79.8510 C.3 1 MYE 0.1329
|
| 21 |
+
9 C10 -17.9180 36.6880 80.7920 C.3 1 MYE -0.0101
|
| 22 |
+
10 C11 -18.0650 38.0980 80.1720 C.3 1 MYE -0.0425
|
| 23 |
+
11 C12 -18.2100 39.1170 81.2920 C.3 1 MYE -0.0625
|
| 24 |
+
12 C13 -19.2760 38.1740 79.2560 C.3 1 MYE -0.0625
|
| 25 |
+
13 N14 -19.6880 35.1180 80.3480 N.am 1 MYE -0.2411
|
| 26 |
+
14 C15 -20.5120 34.3410 79.6060 C.2 1 MYE 0.3240
|
| 27 |
+
15 O16 -20.1100 33.7820 78.5810 O.2 1 MYE -0.3773
|
| 28 |
+
16 O17 -21.7600 34.1870 79.9990 O.3 1 MYE -0.2500
|
| 29 |
+
17 C18 -22.3260 32.9870 79.5440 C.3 1 MYE 0.1126
|
| 30 |
+
18 C19 -23.1770 32.3890 80.6330 C.ar 1 MYE -0.0101
|
| 31 |
+
19 C20 -23.8470 31.2070 80.4030 C.ar 1 MYE -0.0550
|
| 32 |
+
20 C21 -24.6260 30.6500 81.3960 C.ar 1 MYE -0.0589
|
| 33 |
+
21 C22 -24.7420 31.2800 82.6310 C.ar 1 MYE 0.0056
|
| 34 |
+
22 BR2 -25.8320 30.4850 84.0100 Br 1 MYE -0.0561
|
| 35 |
+
23 C24 -24.0700 32.4700 82.8660 C.ar 1 MYE -0.0589
|
| 36 |
+
24 C25 -23.2890 33.0270 81.8690 C.ar 1 MYE -0.0550
|
| 37 |
+
25 C26 -14.2840 33.6910 79.1250 C.3 1 MYE 0.0671
|
| 38 |
+
26 O27 -13.3350 32.6870 79.0380 O.3 1 MYE -0.3927
|
| 39 |
+
27 C1 -16.5350 29.3660 76.3400 C.3 1 MYE -0.0653
|
| 40 |
+
28 H1 -16.8060 31.3589 75.5247 H 1 MYE 0.0263
|
| 41 |
+
29 H2 -18.3147 30.5888 76.1225 H 1 MYE 0.0263
|
| 42 |
+
30 H3 -17.0407 30.6715 78.4724 H 1 MYE 0.0266
|
| 43 |
+
31 H4 -17.8971 32.1208 77.8456 H 1 MYE 0.0266
|
| 44 |
+
32 H5 -15.6770 32.8716 76.8040 H 1 MYE 0.0288
|
| 45 |
+
33 H6 -14.8815 31.5195 77.6790 H 1 MYE 0.0288
|
| 46 |
+
34 H7 -15.8804 32.4786 79.8605 H 1 MYE 0.0579
|
| 47 |
+
35 H8 -16.6513 34.7533 78.0749 H 1 MYE 0.1855
|
| 48 |
+
36 H9 -18.5176 35.9535 78.8217 H 1 MYE 0.0799
|
| 49 |
+
37 H10 -16.8557 36.5089 81.0144 H 1 MYE 0.0315
|
| 50 |
+
38 H11 -18.4995 36.6500 81.7250 H 1 MYE 0.0315
|
| 51 |
+
39 H12 -17.1622 38.3269 79.5868 H 1 MYE 0.0298
|
| 52 |
+
40 H13 -18.3152 40.1234 80.8607 H 1 MYE 0.0232
|
| 53 |
+
41 H14 -17.3178 39.0850 81.9347 H 1 MYE 0.0232
|
| 54 |
+
42 H15 -19.1018 38.8796 81.8906 H 1 MYE 0.0232
|
| 55 |
+
43 H16 -19.1702 37.4368 78.4465 H 1 MYE 0.0232
|
| 56 |
+
44 H17 -19.3473 39.1837 78.8254 H 1 MYE 0.0232
|
| 57 |
+
45 H18 -20.1867 37.9564 79.8333 H 1 MYE 0.0232
|
| 58 |
+
46 H19 -19.9704 35.3801 81.2708 H 1 MYE 0.1899
|
| 59 |
+
47 H20 -21.5251 32.2823 79.2758 H 1 MYE 0.0783
|
| 60 |
+
48 H21 -22.9492 33.1875 78.6600 H 1 MYE 0.0783
|
| 61 |
+
49 H22 -23.7619 30.7145 79.4411 H 1 MYE 0.0565
|
| 62 |
+
50 H23 -25.1494 29.7185 81.2134 H 1 MYE 0.0626
|
| 63 |
+
51 H24 -24.1563 32.9623 83.8279 H 1 MYE 0.0626
|
| 64 |
+
52 H25 -22.7644 33.9586 82.0479 H 1 MYE 0.0565
|
| 65 |
+
53 H26 -14.1998 34.1905 80.1014 H 1 MYE 0.0580
|
| 66 |
+
54 H27 -14.1158 34.4241 78.3223 H 1 MYE 0.0580
|
| 67 |
+
55 H28 -12.4677 33.0639 79.1284 H 1 MYE 0.2095
|
| 68 |
+
56 H29 -16.6670 28.8694 75.3674 H 1 MYE 0.0230
|
| 69 |
+
57 H30 -16.9709 28.7407 77.1330 H 1 MYE 0.0230
|
| 70 |
+
58 H31 -15.4622 29.5108 76.5352 H 1 MYE 0.0230
|
| 71 |
+
@<TRIPOS>BOND
|
| 72 |
+
1 1 2 1
|
| 73 |
+
2 1 27 1
|
| 74 |
+
3 2 3 1
|
| 75 |
+
4 3 4 1
|
| 76 |
+
5 4 5 1
|
| 77 |
+
6 4 25 1
|
| 78 |
+
7 5 6 am
|
| 79 |
+
8 6 7 2
|
| 80 |
+
9 6 8 1
|
| 81 |
+
10 8 9 1
|
| 82 |
+
11 8 13 1
|
| 83 |
+
12 9 10 1
|
| 84 |
+
13 10 11 1
|
| 85 |
+
14 10 12 1
|
| 86 |
+
15 13 14 am
|
| 87 |
+
16 14 15 2
|
| 88 |
+
17 14 16 1
|
| 89 |
+
18 16 17 1
|
| 90 |
+
19 17 18 1
|
| 91 |
+
20 18 19 ar
|
| 92 |
+
21 18 24 ar
|
| 93 |
+
22 19 20 ar
|
| 94 |
+
23 20 21 ar
|
| 95 |
+
24 21 22 1
|
| 96 |
+
25 21 23 ar
|
| 97 |
+
26 23 24 ar
|
| 98 |
+
27 25 26 1
|
| 99 |
+
28 1 28 1
|
| 100 |
+
29 1 29 1
|
| 101 |
+
30 2 30 1
|
| 102 |
+
31 2 31 1
|
| 103 |
+
32 3 32 1
|
| 104 |
+
33 3 33 1
|
| 105 |
+
34 4 34 1
|
| 106 |
+
35 5 35 1
|
| 107 |
+
36 8 36 1
|
| 108 |
+
37 9 37 1
|
| 109 |
+
38 9 38 1
|
| 110 |
+
39 10 39 1
|
| 111 |
+
40 11 40 1
|
| 112 |
+
41 11 41 1
|
| 113 |
+
42 11 42 1
|
| 114 |
+
43 12 43 1
|
| 115 |
+
44 12 44 1
|
| 116 |
+
45 12 45 1
|
| 117 |
+
46 13 46 1
|
| 118 |
+
47 17 47 1
|
| 119 |
+
48 17 48 1
|
| 120 |
+
49 19 49 1
|
| 121 |
+
50 20 50 1
|
| 122 |
+
51 23 51 1
|
| 123 |
+
52 24 52 1
|
| 124 |
+
53 25 53 1
|
| 125 |
+
54 25 54 1
|
| 126 |
+
55 26 55 1
|
| 127 |
+
56 27 56 1
|
| 128 |
+
57 27 57 1
|
| 129 |
+
58 27 58 1
|
| 130 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 131 |
+
1 MYE 1
|
| 132 |
+
|
1snk/1snk_ligand.sdf
ADDED
|
@@ -0,0 +1,122 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1snk_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
58 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-17.2420 30.7340 76.3180 C 0 0 0 0 0
|
| 6 |
+
-17.0590 31.4290 77.6750 C 0 0 0 0 0
|
| 7 |
+
-15.7270 32.2230 77.6910 C 0 0 0 0 0
|
| 8 |
+
-15.6540 33.1020 78.9830 C 0 0 0 0 0
|
| 9 |
+
-16.6100 34.1840 78.8960 N 0 0 0 0 0
|
| 10 |
+
-17.4310 34.4170 79.9100 C 0 0 0 0 0
|
| 11 |
+
-17.3960 33.6950 80.8890 O 0 0 0 0 0
|
| 12 |
+
-18.4200 35.5780 79.8510 C 0 0 0 0 0
|
| 13 |
+
-17.9180 36.6880 80.7920 C 0 0 0 0 0
|
| 14 |
+
-18.0650 38.0980 80.1720 C 0 0 0 0 0
|
| 15 |
+
-18.2100 39.1170 81.2920 C 0 0 0 0 0
|
| 16 |
+
-19.2760 38.1740 79.2560 C 0 0 0 0 0
|
| 17 |
+
-19.6880 35.1180 80.3480 N 0 0 0 0 0
|
| 18 |
+
-20.5120 34.3410 79.6060 C 0 0 0 0 0
|
| 19 |
+
-20.1100 33.7820 78.5810 O 0 0 0 0 0
|
| 20 |
+
-21.7600 34.1870 79.9990 O 0 0 0 0 0
|
| 21 |
+
-22.3260 32.9870 79.5440 C 0 0 0 0 0
|
| 22 |
+
-23.1770 32.3890 80.6330 C 0 0 0 0 0
|
| 23 |
+
-23.8470 31.2070 80.4030 C 0 0 0 0 0
|
| 24 |
+
-24.6260 30.6500 81.3960 C 0 0 0 0 0
|
| 25 |
+
-24.7420 31.2800 82.6310 C 0 0 0 0 0
|
| 26 |
+
-25.8320 30.4850 84.0100 Br 0 0 0 0 0
|
| 27 |
+
-24.0700 32.4700 82.8660 C 0 0 0 0 0
|
| 28 |
+
-23.2890 33.0270 81.8690 C 0 0 0 0 0
|
| 29 |
+
-14.2840 33.6910 79.1250 C 0 0 0 0 0
|
| 30 |
+
-13.3350 32.6870 79.0380 O 0 0 0 0 0
|
| 31 |
+
-16.5350 29.3660 76.3400 C 0 0 0 0 0
|
| 32 |
+
-16.8093 31.3532 75.5322 H 0 0 0 0 0
|
| 33 |
+
-18.3050 30.5897 76.1250 H 0 0 0 0 0
|
| 34 |
+
-17.0363 30.6759 78.4627 H 0 0 0 0 0
|
| 35 |
+
-17.8880 32.1173 77.8393 H 0 0 0 0 0
|
| 36 |
+
-15.6789 32.8665 76.8125 H 0 0 0 0 0
|
| 37 |
+
-14.8898 31.5251 77.6805 H 0 0 0 0 0
|
| 38 |
+
-15.8791 32.4719 79.8435 H 0 0 0 0 0
|
| 39 |
+
-16.6521 34.7647 78.0585 H 0 0 0 0 0
|
| 40 |
+
-18.5144 35.9469 78.8297 H 0 0 0 0 0
|
| 41 |
+
-16.8596 36.5132 80.9853 H 0 0 0 0 0
|
| 42 |
+
-18.5174 36.6555 81.7018 H 0 0 0 0 0
|
| 43 |
+
-17.1773 38.3112 79.5766 H 0 0 0 0 0
|
| 44 |
+
-19.0940 38.8806 81.8843 H 0 0 0 0 0
|
| 45 |
+
-17.3254 39.0842 81.9281 H 0 0 0 0 0
|
| 46 |
+
-18.3142 40.1138 80.8634 H 0 0 0 0 0
|
| 47 |
+
-19.1659 37.4492 78.4494 H 0 0 0 0 0
|
| 48 |
+
-20.1768 37.9497 79.8273 H 0 0 0 0 0
|
| 49 |
+
-19.3505 39.1774 78.8369 H 0 0 0 0 0
|
| 50 |
+
-19.9760 35.3854 81.2893 H 0 0 0 0 0
|
| 51 |
+
-21.5324 32.2887 79.2782 H 0 0 0 0 0
|
| 52 |
+
-22.9435 33.1856 78.6680 H 0 0 0 0 0
|
| 53 |
+
-23.7614 30.7118 79.4358 H 0 0 0 0 0
|
| 54 |
+
-25.1523 29.7133 81.2124 H 0 0 0 0 0
|
| 55 |
+
-24.1568 32.9651 83.8332 H 0 0 0 0 0
|
| 56 |
+
-22.7614 33.9637 82.0489 H 0 0 0 0 0
|
| 57 |
+
-14.2009 34.1848 80.0932 H 0 0 0 0 0
|
| 58 |
+
-14.1175 34.4164 78.3286 H 0 0 0 0 0
|
| 59 |
+
-12.4585 33.0679 79.1294 H 0 0 0 0 0
|
| 60 |
+
-15.4721 29.5108 76.5335 H 0 0 0 0 0
|
| 61 |
+
-16.9678 28.7474 77.1262 H 0 0 0 0 0
|
| 62 |
+
-16.6665 28.8750 75.3758 H 0 0 0 0 0
|
| 63 |
+
1 2 1 0 0 0
|
| 64 |
+
1 27 1 0 0 0
|
| 65 |
+
2 3 1 0 0 0
|
| 66 |
+
3 4 1 0 0 0
|
| 67 |
+
4 5 1 0 0 0
|
| 68 |
+
4 25 1 0 0 0
|
| 69 |
+
5 6 1 0 0 0
|
| 70 |
+
6 7 2 0 0 0
|
| 71 |
+
6 8 1 0 0 0
|
| 72 |
+
8 9 1 0 0 0
|
| 73 |
+
8 13 1 0 0 0
|
| 74 |
+
9 10 1 0 0 0
|
| 75 |
+
10 11 1 0 0 0
|
| 76 |
+
10 12 1 0 0 0
|
| 77 |
+
13 14 1 0 0 0
|
| 78 |
+
14 15 2 0 0 0
|
| 79 |
+
14 16 1 0 0 0
|
| 80 |
+
16 17 1 0 0 0
|
| 81 |
+
17 18 1 0 0 0
|
| 82 |
+
18 19 4 0 0 0
|
| 83 |
+
18 24 4 0 0 0
|
| 84 |
+
19 20 4 0 0 0
|
| 85 |
+
20 21 4 0 0 0
|
| 86 |
+
21 22 1 0 0 0
|
| 87 |
+
21 23 4 0 0 0
|
| 88 |
+
23 24 4 0 0 0
|
| 89 |
+
25 26 1 0 0 0
|
| 90 |
+
1 28 1 0 0 0
|
| 91 |
+
1 29 1 0 0 0
|
| 92 |
+
2 30 1 0 0 0
|
| 93 |
+
2 31 1 0 0 0
|
| 94 |
+
3 32 1 0 0 0
|
| 95 |
+
3 33 1 0 0 0
|
| 96 |
+
4 34 1 0 0 0
|
| 97 |
+
5 35 1 0 0 0
|
| 98 |
+
8 36 1 0 0 0
|
| 99 |
+
9 37 1 0 0 0
|
| 100 |
+
9 38 1 0 0 0
|
| 101 |
+
10 39 1 0 0 0
|
| 102 |
+
11 40 1 0 0 0
|
| 103 |
+
11 41 1 0 0 0
|
| 104 |
+
11 42 1 0 0 0
|
| 105 |
+
12 43 1 0 0 0
|
| 106 |
+
12 44 1 0 0 0
|
| 107 |
+
12 45 1 0 0 0
|
| 108 |
+
13 46 1 0 0 0
|
| 109 |
+
17 47 1 0 0 0
|
| 110 |
+
17 48 1 0 0 0
|
| 111 |
+
19 49 1 0 0 0
|
| 112 |
+
20 50 1 0 0 0
|
| 113 |
+
23 51 1 0 0 0
|
| 114 |
+
24 52 1 0 0 0
|
| 115 |
+
25 53 1 0 0 0
|
| 116 |
+
25 54 1 0 0 0
|
| 117 |
+
26 55 1 0 0 0
|
| 118 |
+
27 56 1 0 0 0
|
| 119 |
+
27 57 1 0 0 0
|
| 120 |
+
27 58 1 0 0 0
|
| 121 |
+
M END
|
| 122 |
+
$$$$
|
1snk/1snk_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1snk/1snk_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1uef/1uef_ligand.mol2
ADDED
|
@@ -0,0 +1,370 @@
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|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:51 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1uef_ligand
|
| 7 |
+
176 178 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N 18.4030 -8.3010 -1.8220 N.4 1 THR 0.2398
|
| 14 |
+
2 CA 17.9740 -6.8750 -1.7930 C.3 1 THR 0.0910
|
| 15 |
+
3 C 16.7720 -6.6620 -0.9020 C.2 1 THR 0.2293
|
| 16 |
+
4 O 16.8630 -5.8940 0.0610 O.2 1 THR -0.3906
|
| 17 |
+
5 CB 17.5700 -6.2570 -3.2220 C.3 1 THR 0.1120
|
| 18 |
+
6 OG1 17.3260 -7.3010 -4.1620 O.3 1 THR -0.3840
|
| 19 |
+
7 CG2 18.6340 -5.2950 -3.7890 C.3 1 THR -0.0314
|
| 20 |
+
8 N 15.6680 -7.3530 -1.1820 N.am 1 TRP -0.2599
|
| 21 |
+
9 CA 14.4190 -7.1170 -0.4450 C.3 1 TRP 0.1353
|
| 22 |
+
10 C 13.8730 -8.1010 0.5950 C.2 1 TRP 0.2052
|
| 23 |
+
11 O 14.2880 -9.2510 0.6650 O.2 1 TRP -0.3942
|
| 24 |
+
12 CB 13.2900 -6.8690 -1.4560 C.3 1 TRP 0.0042
|
| 25 |
+
13 CG 13.4660 -5.6390 -2.3710 C.2 1 TRP -0.0418
|
| 26 |
+
14 CD1 14.4050 -5.4620 -3.3570 C.2 1 TRP 0.0167
|
| 27 |
+
15 CD2 12.6370 -4.4630 -2.4010 C.ar 1 TRP -0.0214
|
| 28 |
+
16 NE1 14.2140 -4.2630 -3.9970 N.pl3 1 TRP -0.2890
|
| 29 |
+
17 CE2 13.1350 -3.6280 -3.4430 C.ar 1 TRP 0.0603
|
| 30 |
+
18 CE3 11.5260 -4.0420 -1.6590 C.ar 1 TRP -0.0747
|
| 31 |
+
19 CZ2 12.5570 -2.4020 -3.7600 C.ar 1 TRP -0.0443
|
| 32 |
+
20 CZ3 10.9480 -2.8170 -1.9740 C.ar 1 TRP -0.0792
|
| 33 |
+
21 CH2 11.4650 -2.0110 -3.0200 C.ar 1 TRP -0.0768
|
| 34 |
+
22 N 12.9540 -7.6190 1.4360 N.am 1 ILE -0.2634
|
| 35 |
+
23 CA 12.2670 -8.4920 2.3900 C.3 1 ILE 0.1335
|
| 36 |
+
24 C 10.8570 -7.9380 2.5630 C.2 1 ILE 0.2042
|
| 37 |
+
25 O 10.6400 -6.7430 2.4440 O.2 1 ILE -0.3944
|
| 38 |
+
26 CB 12.9700 -8.6240 3.8240 C.3 1 ILE -0.0037
|
| 39 |
+
27 CG1 12.9240 -7.3090 4.5710 C.3 1 ILE -0.0491
|
| 40 |
+
28 CG2 14.4160 -9.0990 3.6990 C.3 1 ILE -0.0582
|
| 41 |
+
29 CD1 11.7330 -7.2260 5.3930 C.3 1 ILE -0.0648
|
| 42 |
+
30 N 9.8950 -8.8220 2.7850 N.am 1 GLU -0.2636
|
| 43 |
+
31 CA 8.5220 -8.4030 3.0250 C.3 1 GLU 0.1325
|
| 44 |
+
32 C 8.4930 -7.9940 4.4860 C.2 1 GLU 0.2041
|
| 45 |
+
33 O 9.1920 -8.5840 5.3040 O.2 1 GLU -0.3944
|
| 46 |
+
34 CB 7.5530 -9.5590 2.7920 C.3 1 GLU -0.0008
|
| 47 |
+
35 CG 6.7050 -9.4460 1.5450 C.3 1 GLU 0.0044
|
| 48 |
+
36 CD 7.5260 -9.4460 0.2780 C.2 1 GLU 0.0350
|
| 49 |
+
37 OE1 8.3810 -8.5530 0.1070 O.co2 1 GLU -0.5690
|
| 50 |
+
38 OE2 7.3100 -10.3460 -0.5630 O.co2 1 GLU -0.5690
|
| 51 |
+
39 N 7.6890 -6.9850 4.8070 N.am 1 ASN -0.2616
|
| 52 |
+
40 CA 7.5810 -6.4650 6.1780 C.3 1 ASN 0.1476
|
| 53 |
+
41 C 6.3900 -7.0620 6.9520 C.2 1 ASN 0.2063
|
| 54 |
+
42 O 5.2930 -6.5380 6.9130 O.2 1 ASN -0.3942
|
| 55 |
+
43 CB 7.4810 -4.9310 6.1200 C.3 1 ASN 0.0773
|
| 56 |
+
44 CG 7.3500 -4.2970 7.4760 C.2 1 ASN 0.1780
|
| 57 |
+
45 OD1 7.9040 -4.7750 8.4640 O.2 1 ASN -0.3970
|
| 58 |
+
46 ND2 6.6350 -3.1920 7.5260 N.am 1 ASN -0.3007
|
| 59 |
+
47 N 6.6190 -8.1570 7.6670 N.am 1 LYS -0.2636
|
| 60 |
+
48 CA 5.5450 -8.8240 8.4210 C.3 1 LYS 0.1310
|
| 61 |
+
49 C 4.6920 -7.8600 9.2710 C.2 1 LYS 0.2039
|
| 62 |
+
50 O 3.4820 -8.0490 9.4170 O.2 1 LYS -0.3944
|
| 63 |
+
51 CB 6.1490 -9.9300 9.3130 C.3 1 LYS -0.0122
|
| 64 |
+
52 CG 6.4040 -11.2910 8.6150 C.3 1 LYS -0.0440
|
| 65 |
+
53 CD 7.1260 -11.1650 7.2860 C.3 1 LYS -0.0124
|
| 66 |
+
54 CE 6.3340 -11.8480 6.1570 C.3 1 LYS -0.0354
|
| 67 |
+
55 NZ 4.9440 -11.3200 5.9940 N.4 1 LYS 0.2185
|
| 68 |
+
56 N 5.3300 -6.8200 9.8040 N.am 1 LEU -0.2637
|
| 69 |
+
57 CA 4.6790 -5.8250 10.6540 C.3 1 LEU 0.1312
|
| 70 |
+
58 C 3.6400 -4.9970 9.8970 C.2 1 LEU 0.2040
|
| 71 |
+
59 O 3.0050 -4.1160 10.4520 O.2 1 LEU -0.3944
|
| 72 |
+
60 CB 5.7650 -4.9190 11.2550 C.3 1 LEU -0.0101
|
| 73 |
+
61 CG 5.5250 -4.1900 12.5680 C.3 1 LEU -0.0425
|
| 74 |
+
62 CD1 5.1260 -2.7750 12.2650 C.3 1 LEU -0.0625
|
| 75 |
+
63 CD2 4.4850 -4.9150 13.4240 C.3 1 LEU -0.0625
|
| 76 |
+
64 N 3.4670 -5.3040 8.6220 N.am 1 PTR -0.2621
|
| 77 |
+
65 CA 2.5380 -4.5870 7.7750 C.3 1 PTR 0.1390
|
| 78 |
+
66 C 1.0470 -4.8190 8.0250 C.2 1 PTR 0.2055
|
| 79 |
+
67 O 0.5270 -5.9060 7.7830 O.2 1 PTR -0.3942
|
| 80 |
+
68 CB 2.8280 -4.9100 6.3210 C.3 1 PTR 0.0163
|
| 81 |
+
69 CG 2.0720 -4.0050 5.4240 C.ar 1 PTR -0.0493
|
| 82 |
+
70 CD1 2.4940 -2.6870 5.2620 C.ar 1 PTR -0.0685
|
| 83 |
+
71 CD2 0.8380 -4.3920 4.8750 C.ar 1 PTR -0.0685
|
| 84 |
+
72 CE1 1.7180 -1.7720 4.6010 C.ar 1 PTR -0.0398
|
| 85 |
+
73 CE2 0.0430 -3.4800 4.2070 C.ar 1 PTR -0.0398
|
| 86 |
+
74 CZ 0.5020 -2.1630 4.0900 C.ar 1 PTR 0.0805
|
| 87 |
+
75 OH -0.2540 -1.1930 3.5190 O.3 1 PTR -0.3376
|
| 88 |
+
76 N 0.3590 -3.7760 8.4740 N.am 1 GLY -0.2663
|
| 89 |
+
77 CA -1.0630 -3.8750 8.7250 C.3 1 GLY 0.1201
|
| 90 |
+
78 C -1.4350 -4.3400 10.1180 C.2 1 GLY 0.2008
|
| 91 |
+
79 O -2.5820 -4.7140 10.3450 O.2 1 GLY -0.3947
|
| 92 |
+
80 N -0.4890 -4.3220 11.0580 N.am 1 MET -0.2626
|
| 93 |
+
81 CA -0.7840 -4.7510 12.4300 C.3 1 MET 0.1427
|
| 94 |
+
82 C -0.9410 -3.5690 13.4170 C.2 1 MET 0.2571
|
| 95 |
+
83 O -2.0840 -3.0900 13.6750 O.2 1 MET -0.3680
|
| 96 |
+
84 CB 0.3250 -5.6710 12.9510 C.3 1 MET -0.0020
|
| 97 |
+
85 CG 0.7570 -6.7480 11.9880 C.3 1 MET -0.0023
|
| 98 |
+
86 SD 1.3310 -8.2180 12.8350 S.3 1 MET -0.1639
|
| 99 |
+
87 CE 3.1290 -7.9240 12.9650 C.3 1 MET -0.0181
|
| 100 |
+
88 O1 0.1364 -3.0512 14.0002 O.3 1 MET -0.2910
|
| 101 |
+
89 H1 19.2044 -8.3985 -2.4256 H 1 THR 0.2016
|
| 102 |
+
90 H2 17.6487 -8.8718 -2.1702 H 1 THR 0.2016
|
| 103 |
+
91 H3 18.6463 -8.5977 -0.8899 H 1 THR 0.2016
|
| 104 |
+
92 H4 18.8184 -6.2939 -1.3939 H 1 THR 0.1125
|
| 105 |
+
93 H5 16.6388 -5.6872 -3.0874 H 1 THR 0.0674
|
| 106 |
+
94 H6 16.6706 -7.8934 -3.8126 H 1 THR 0.2102
|
| 107 |
+
95 H7 18.2979 -4.9094 -4.7628 H 1 THR 0.0258
|
| 108 |
+
96 H8 19.5847 -5.8335 -3.9162 H 1 THR 0.0258
|
| 109 |
+
97 H9 18.7782 -4.4560 -3.0924 H 1 THR 0.0258
|
| 110 |
+
98 H10 15.6897 -8.0433 -1.9052 H 1 TRP 0.1886
|
| 111 |
+
99 H11 14.5916 -6.1816 0.1075 H 1 TRP 0.0815
|
| 112 |
+
100 H12 12.3545 -6.7390 -0.8921 H 1 TRP 0.0397
|
| 113 |
+
101 H13 13.2105 -7.7586 -2.0981 H 1 TRP 0.0397
|
| 114 |
+
102 H14 15.1925 -6.1745 -3.5979 H 1 TRP 0.0795
|
| 115 |
+
103 H15 14.7898 -3.8994 -4.7698 H 1 TRP 0.2216
|
| 116 |
+
104 H16 11.1269 -4.6556 -0.8595 H 1 TRP 0.0540
|
| 117 |
+
105 H17 12.9508 -1.7812 -4.5566 H 1 TRP 0.0541
|
| 118 |
+
106 H18 10.0882 -2.4726 -1.4108 H 1 TRP 0.0510
|
| 119 |
+
107 H19 10.9880 -1.0633 -3.2420 H 1 TRP 0.0530
|
| 120 |
+
108 H20 12.7311 -6.6444 1.4137 H 1 ILE 0.1883
|
| 121 |
+
109 H21 12.2104 -9.4997 1.9526 H 1 ILE 0.0803
|
| 122 |
+
110 H22 12.4127 -9.3719 4.4072 H 1 ILE 0.0345
|
| 123 |
+
111 H23 12.9200 -6.4820 3.8457 H 1 ILE 0.0267
|
| 124 |
+
112 H24 13.8126 -7.2283 5.2143 H 1 ILE 0.0267
|
| 125 |
+
113 H25 14.4422 -10.0549 3.1553 H 1 ILE 0.0235
|
| 126 |
+
114 H26 14.8450 -9.2362 4.7026 H 1 ILE 0.0235
|
| 127 |
+
115 H27 15.0024 -8.3482 3.1491 H 1 ILE 0.0235
|
| 128 |
+
116 H28 11.7213 -6.2635 5.9254 H 1 ILE 0.0230
|
| 129 |
+
117 H29 11.7332 -8.0488 6.1230 H 1 ILE 0.0230
|
| 130 |
+
118 H30 10.8406 -7.3026 4.7544 H 1 ILE 0.0230
|
| 131 |
+
119 H31 10.1170 -9.7970 2.7877 H 1 GLU 0.1883
|
| 132 |
+
120 H32 8.2539 -7.5572 2.3748 H 1 GLU 0.0801
|
| 133 |
+
121 H33 6.8780 -9.6173 3.6585 H 1 GLU 0.0330
|
| 134 |
+
122 H34 8.1402 -10.4865 2.7215 H 1 GLU 0.0330
|
| 135 |
+
123 H35 6.1325 -8.5079 1.5929 H 1 GLU 0.0433
|
| 136 |
+
124 H36 6.0104 -10.2983 1.5138 H 1 GLU 0.0433
|
| 137 |
+
125 H37 7.1363 -6.5634 4.0881 H 1 ASN 0.1885
|
| 138 |
+
126 H38 8.5001 -6.7346 6.7189 H 1 ASN 0.0826
|
| 139 |
+
127 H39 6.5995 -4.6601 5.5203 H 1 ASN 0.0551
|
| 140 |
+
128 H40 8.3880 -4.5391 5.6365 H 1 ASN 0.0551
|
| 141 |
+
129 H41 6.5072 -2.7182 8.3973 H 1 ASN 0.1814
|
| 142 |
+
130 H42 6.2200 -2.8269 6.6927 H 1 ASN 0.1814
|
| 143 |
+
131 H43 7.5433 -8.5378 7.6940 H 1 LYS 0.1883
|
| 144 |
+
132 H44 4.8739 -9.2996 7.6906 H 1 LYS 0.0800
|
| 145 |
+
133 H45 5.4577 -10.1040 10.1507 H 1 LYS 0.0312
|
| 146 |
+
134 H46 7.1108 -9.5637 9.7012 H 1 LYS 0.0312
|
| 147 |
+
135 H47 5.4340 -11.7790 8.4391 H 1 LYS 0.0269
|
| 148 |
+
136 H48 7.0132 -11.9165 9.2840 H 1 LYS 0.0269
|
| 149 |
+
137 H49 8.1151 -11.6392 7.3683 H 1 LYS 0.0317
|
| 150 |
+
138 H50 7.2493 -10.0991 7.0440 H 1 LYS 0.0317
|
| 151 |
+
139 H51 6.2733 -12.9241 6.3770 H 1 LYS 0.0813
|
| 152 |
+
140 H52 6.8760 -11.6970 5.2118 H 1 LYS 0.0813
|
| 153 |
+
141 H53 4.4849 -11.8090 5.2415 H 1 LYS 0.1994
|
| 154 |
+
142 H54 4.9813 -10.3354 5.7814 H 1 LYS 0.1994
|
| 155 |
+
143 H55 4.4290 -11.4599 6.8491 H 1 LYS 0.1994
|
| 156 |
+
144 H56 6.3058 -6.7141 9.6127 H 1 LEU 0.1883
|
| 157 |
+
145 H57 4.1634 -6.3501 11.4716 H 1 LEU 0.0800
|
| 158 |
+
146 H58 5.9835 -4.1475 10.5020 H 1 LEU 0.0315
|
| 159 |
+
147 H59 6.6543 -5.5492 11.4029 H 1 LEU 0.0315
|
| 160 |
+
148 H60 6.4687 -4.1691 13.1328 H 1 LEU 0.0298
|
| 161 |
+
149 H61 4.9488 -2.2344 13.2065 H 1 LEU 0.0232
|
| 162 |
+
150 H62 4.2053 -2.7745 11.6631 H 1 LEU 0.0232
|
| 163 |
+
151 H63 5.9315 -2.2791 11.7035 H 1 LEU 0.0232
|
| 164 |
+
152 H64 4.8224 -5.9439 13.6177 H 1 LEU 0.0232
|
| 165 |
+
153 H65 3.5233 -4.9388 12.8906 H 1 LEU 0.0232
|
| 166 |
+
154 H66 4.3615 -4.3837 14.3792 H 1 LEU 0.0232
|
| 167 |
+
155 H67 3.9959 -6.0568 8.2302 H 1 PTR 0.1885
|
| 168 |
+
156 H68 2.7263 -3.5155 7.9374 H 1 PTR 0.0821
|
| 169 |
+
157 H69 2.5340 -5.9500 6.1163 H 1 PTR 0.0453
|
| 170 |
+
158 H70 3.9049 -4.7894 6.1319 H 1 PTR 0.0453
|
| 171 |
+
159 H71 3.4522 -2.3807 5.6657 H 1 PTR 0.0530
|
| 172 |
+
160 H72 0.5053 -5.4187 4.9766 H 1 PTR 0.0530
|
| 173 |
+
161 H73 2.0587 -0.7499 4.4817 H 1 PTR 0.0525
|
| 174 |
+
162 H74 -0.9104 -3.7767 3.7850 H 1 PTR 0.0525
|
| 175 |
+
163 H75 0.2241 -0.3722 3.5312 H 1 PTR 0.2458
|
| 176 |
+
164 H76 0.8299 -2.9098 8.6411 H 1 GLY 0.1881
|
| 177 |
+
165 H77 -1.4886 -4.5868 8.0024 H 1 GLY 0.0763
|
| 178 |
+
166 H78 -1.5078 -2.8815 8.5665 H 1 GLY 0.0763
|
| 179 |
+
167 H79 0.4328 -4.0123 10.8249 H 1 MET 0.1884
|
| 180 |
+
168 H80 -1.7301 -5.3118 12.4116 H 1 MET 0.0816
|
| 181 |
+
169 H81 -0.0369 -6.1576 13.8688 H 1 MET 0.0321
|
| 182 |
+
170 H82 1.2022 -5.0504 13.1864 H 1 MET 0.0321
|
| 183 |
+
171 H83 1.5731 -6.3578 11.3622 H 1 MET 0.0378
|
| 184 |
+
172 H84 -0.0977 -7.0172 11.3501 H 1 MET 0.0378
|
| 185 |
+
173 H85 3.6034 -8.7741 13.4771 H 1 MET 0.0340
|
| 186 |
+
174 H86 3.3094 -7.0031 13.5390 H 1 MET 0.0340
|
| 187 |
+
175 H87 3.5570 -7.8178 11.9573 H 1 MET 0.0340
|
| 188 |
+
176 H88 0.0558 -3.1349 14.9431 H 1 MET 0.2540
|
| 189 |
+
@<TRIPOS>BOND
|
| 190 |
+
1 2 1 1
|
| 191 |
+
2 2 5 1
|
| 192 |
+
3 3 2 1
|
| 193 |
+
4 3 4 2
|
| 194 |
+
5 5 7 1
|
| 195 |
+
6 5 6 1
|
| 196 |
+
7 9 8 1
|
| 197 |
+
8 9 12 1
|
| 198 |
+
9 10 9 1
|
| 199 |
+
10 10 11 2
|
| 200 |
+
11 12 13 1
|
| 201 |
+
12 13 14 2
|
| 202 |
+
13 13 15 1
|
| 203 |
+
14 15 18 ar
|
| 204 |
+
15 15 17 ar
|
| 205 |
+
16 17 19 ar
|
| 206 |
+
17 17 16 1
|
| 207 |
+
18 14 16 1
|
| 208 |
+
19 19 21 ar
|
| 209 |
+
20 20 21 ar
|
| 210 |
+
21 18 20 ar
|
| 211 |
+
22 8 3 am
|
| 212 |
+
23 23 22 1
|
| 213 |
+
24 23 26 1
|
| 214 |
+
25 24 23 1
|
| 215 |
+
26 24 25 2
|
| 216 |
+
27 26 28 1
|
| 217 |
+
28 26 27 1
|
| 218 |
+
29 27 29 1
|
| 219 |
+
30 22 10 am
|
| 220 |
+
31 31 30 1
|
| 221 |
+
32 31 34 1
|
| 222 |
+
33 32 31 1
|
| 223 |
+
34 32 33 2
|
| 224 |
+
35 34 35 1
|
| 225 |
+
36 35 36 1
|
| 226 |
+
37 36 38 ar
|
| 227 |
+
38 36 37 ar
|
| 228 |
+
39 30 24 am
|
| 229 |
+
40 40 39 1
|
| 230 |
+
41 40 43 1
|
| 231 |
+
42 41 40 1
|
| 232 |
+
43 41 42 2
|
| 233 |
+
44 43 44 1
|
| 234 |
+
45 44 46 am
|
| 235 |
+
46 44 45 2
|
| 236 |
+
47 39 32 am
|
| 237 |
+
48 48 47 1
|
| 238 |
+
49 48 51 1
|
| 239 |
+
50 49 48 1
|
| 240 |
+
51 49 50 2
|
| 241 |
+
52 51 52 1
|
| 242 |
+
53 52 53 1
|
| 243 |
+
54 53 54 1
|
| 244 |
+
55 54 55 1
|
| 245 |
+
56 47 41 am
|
| 246 |
+
57 57 56 1
|
| 247 |
+
58 57 60 1
|
| 248 |
+
59 58 57 1
|
| 249 |
+
60 58 59 2
|
| 250 |
+
61 60 61 1
|
| 251 |
+
62 61 62 1
|
| 252 |
+
63 61 63 1
|
| 253 |
+
64 56 49 am
|
| 254 |
+
65 65 64 1
|
| 255 |
+
66 65 68 1
|
| 256 |
+
67 66 65 1
|
| 257 |
+
68 66 67 2
|
| 258 |
+
69 68 69 1
|
| 259 |
+
70 69 70 ar
|
| 260 |
+
71 69 71 ar
|
| 261 |
+
72 71 73 ar
|
| 262 |
+
73 73 74 ar
|
| 263 |
+
74 74 75 1
|
| 264 |
+
75 72 74 ar
|
| 265 |
+
76 70 72 ar
|
| 266 |
+
77 64 58 am
|
| 267 |
+
78 77 76 1
|
| 268 |
+
79 78 77 1
|
| 269 |
+
80 78 79 2
|
| 270 |
+
81 76 66 am
|
| 271 |
+
82 80 81 1
|
| 272 |
+
83 81 84 1
|
| 273 |
+
84 81 82 1
|
| 274 |
+
85 82 83 2
|
| 275 |
+
86 84 85 1
|
| 276 |
+
87 85 86 1
|
| 277 |
+
88 86 87 1
|
| 278 |
+
89 78 80 am
|
| 279 |
+
90 82 88 1
|
| 280 |
+
91 1 89 1
|
| 281 |
+
92 1 90 1
|
| 282 |
+
93 1 91 1
|
| 283 |
+
94 2 92 1
|
| 284 |
+
95 5 93 1
|
| 285 |
+
96 6 94 1
|
| 286 |
+
97 7 95 1
|
| 287 |
+
98 7 96 1
|
| 288 |
+
99 7 97 1
|
| 289 |
+
100 8 98 1
|
| 290 |
+
101 9 99 1
|
| 291 |
+
102 12 100 1
|
| 292 |
+
103 12 101 1
|
| 293 |
+
104 14 102 1
|
| 294 |
+
105 16 103 1
|
| 295 |
+
106 18 104 1
|
| 296 |
+
107 19 105 1
|
| 297 |
+
108 20 106 1
|
| 298 |
+
109 21 107 1
|
| 299 |
+
110 22 108 1
|
| 300 |
+
111 23 109 1
|
| 301 |
+
112 26 110 1
|
| 302 |
+
113 27 111 1
|
| 303 |
+
114 27 112 1
|
| 304 |
+
115 28 113 1
|
| 305 |
+
116 28 114 1
|
| 306 |
+
117 28 115 1
|
| 307 |
+
118 29 116 1
|
| 308 |
+
119 29 117 1
|
| 309 |
+
120 29 118 1
|
| 310 |
+
121 30 119 1
|
| 311 |
+
122 31 120 1
|
| 312 |
+
123 34 121 1
|
| 313 |
+
124 34 122 1
|
| 314 |
+
125 35 123 1
|
| 315 |
+
126 35 124 1
|
| 316 |
+
127 39 125 1
|
| 317 |
+
128 40 126 1
|
| 318 |
+
129 43 127 1
|
| 319 |
+
130 43 128 1
|
| 320 |
+
131 46 129 1
|
| 321 |
+
132 46 130 1
|
| 322 |
+
133 47 131 1
|
| 323 |
+
134 48 132 1
|
| 324 |
+
135 51 133 1
|
| 325 |
+
136 51 134 1
|
| 326 |
+
137 52 135 1
|
| 327 |
+
138 52 136 1
|
| 328 |
+
139 53 137 1
|
| 329 |
+
140 53 138 1
|
| 330 |
+
141 54 139 1
|
| 331 |
+
142 54 140 1
|
| 332 |
+
143 55 141 1
|
| 333 |
+
144 55 142 1
|
| 334 |
+
145 55 143 1
|
| 335 |
+
146 56 144 1
|
| 336 |
+
147 57 145 1
|
| 337 |
+
148 60 146 1
|
| 338 |
+
149 60 147 1
|
| 339 |
+
150 61 148 1
|
| 340 |
+
151 62 149 1
|
| 341 |
+
152 62 150 1
|
| 342 |
+
153 62 151 1
|
| 343 |
+
154 63 152 1
|
| 344 |
+
155 63 153 1
|
| 345 |
+
156 63 154 1
|
| 346 |
+
157 64 155 1
|
| 347 |
+
158 65 156 1
|
| 348 |
+
159 68 157 1
|
| 349 |
+
160 68 158 1
|
| 350 |
+
161 70 159 1
|
| 351 |
+
162 71 160 1
|
| 352 |
+
163 72 161 1
|
| 353 |
+
164 73 162 1
|
| 354 |
+
165 75 163 1
|
| 355 |
+
166 76 164 1
|
| 356 |
+
167 77 165 1
|
| 357 |
+
168 77 166 1
|
| 358 |
+
169 80 167 1
|
| 359 |
+
170 81 168 1
|
| 360 |
+
171 84 169 1
|
| 361 |
+
172 84 170 1
|
| 362 |
+
173 85 171 1
|
| 363 |
+
174 85 172 1
|
| 364 |
+
175 87 173 1
|
| 365 |
+
176 87 174 1
|
| 366 |
+
177 87 175 1
|
| 367 |
+
178 88 176 1
|
| 368 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 369 |
+
1 THR 1
|
| 370 |
+
|
1uef/1uef_ligand.sdf
ADDED
|
@@ -0,0 +1,360 @@
|
|
|
|
|
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| 1 |
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| 156 |
+
3.5423 -4.9695 12.8795 H 0 0 0 0 0
|
| 157 |
+
4.8370 -5.9226 13.6453 H 0 0 0 0 0
|
| 158 |
+
4.3372 -4.3677 14.3550 H 0 0 0 0 0
|
| 159 |
+
4.0065 -6.0719 8.2224 H 0 0 0 0 0
|
| 160 |
+
2.7104 -3.5413 8.0298 H 0 0 0 0 0
|
| 161 |
+
2.5261 -5.9381 6.1210 H 0 0 0 0 0
|
| 162 |
+
3.8943 -4.7797 6.1365 H 0 0 0 0 0
|
| 163 |
+
3.4575 -2.3790 5.6680 H 0 0 0 0 0
|
| 164 |
+
0.5035 -5.4244 4.9772 H 0 0 0 0 0
|
| 165 |
+
2.0606 -0.7442 4.4811 H 0 0 0 0 0
|
| 166 |
+
-0.9157 -3.7784 3.7827 H 0 0 0 0 0
|
| 167 |
+
0.2291 -0.3635 3.5313 H 0 0 0 0 0
|
| 168 |
+
0.8393 -2.8925 8.6445 H 0 0 0 0 0
|
| 169 |
+
-1.4548 -4.6174 8.0298 H 0 0 0 0 0
|
| 170 |
+
-1.4744 -2.8725 8.6070 H 0 0 0 0 0
|
| 171 |
+
0.4513 -4.0061 10.8203 H 0 0 0 0 0
|
| 172 |
+
-1.7368 -5.2781 12.3806 H 0 0 0 0 0
|
| 173 |
+
-0.0700 -6.1749 13.8331 H 0 0 0 0 0
|
| 174 |
+
1.1966 -5.0431 13.1356 H 0 0 0 0 0
|
| 175 |
+
1.5794 -6.3580 11.3883 H 0 0 0 0 0
|
| 176 |
+
-0.1025 -7.0218 11.3761 H 0 0 0 0 0
|
| 177 |
+
3.5519 -7.8189 11.9659 H 0 0 0 0 0
|
| 178 |
+
3.3064 -7.0113 13.5339 H 0 0 0 0 0
|
| 179 |
+
3.5979 -8.7670 13.4726 H 0 0 0 0 0
|
| 180 |
+
0.9179 -3.5220 13.7016 H 0 0 0 0 0
|
| 181 |
+
2 1 1 0 0 0
|
| 182 |
+
2 5 1 0 0 0
|
| 183 |
+
3 2 1 0 0 0
|
| 184 |
+
3 4 2 0 0 0
|
| 185 |
+
5 7 1 0 0 0
|
| 186 |
+
5 6 1 0 0 0
|
| 187 |
+
9 8 1 0 0 0
|
| 188 |
+
9 12 1 0 0 0
|
| 189 |
+
10 9 1 0 0 0
|
| 190 |
+
10 11 2 0 0 0
|
| 191 |
+
12 13 1 0 0 0
|
| 192 |
+
13 14 4 0 0 0
|
| 193 |
+
13 15 4 0 0 0
|
| 194 |
+
15 18 4 0 0 0
|
| 195 |
+
15 17 4 0 0 0
|
| 196 |
+
17 19 4 0 0 0
|
| 197 |
+
17 16 4 0 0 0
|
| 198 |
+
14 16 4 0 0 0
|
| 199 |
+
19 21 4 0 0 0
|
| 200 |
+
20 21 4 0 0 0
|
| 201 |
+
18 20 4 0 0 0
|
| 202 |
+
8 3 1 0 0 0
|
| 203 |
+
23 22 1 0 0 0
|
| 204 |
+
23 26 1 0 0 0
|
| 205 |
+
24 23 1 0 0 0
|
| 206 |
+
24 25 2 0 0 0
|
| 207 |
+
26 28 1 0 0 0
|
| 208 |
+
26 27 1 0 0 0
|
| 209 |
+
27 29 1 0 0 0
|
| 210 |
+
22 10 1 0 0 0
|
| 211 |
+
31 30 1 0 0 0
|
| 212 |
+
31 34 1 0 0 0
|
| 213 |
+
32 31 1 0 0 0
|
| 214 |
+
32 33 2 0 0 0
|
| 215 |
+
34 35 1 0 0 0
|
| 216 |
+
35 36 1 0 0 0
|
| 217 |
+
36 38 1 0 0 0
|
| 218 |
+
36 37 2 0 0 0
|
| 219 |
+
30 24 1 0 0 0
|
| 220 |
+
40 39 1 0 0 0
|
| 221 |
+
40 43 1 0 0 0
|
| 222 |
+
41 40 1 0 0 0
|
| 223 |
+
41 42 2 0 0 0
|
| 224 |
+
43 44 1 0 0 0
|
| 225 |
+
44 46 1 0 0 0
|
| 226 |
+
44 45 2 0 0 0
|
| 227 |
+
39 32 1 0 0 0
|
| 228 |
+
48 47 1 0 0 0
|
| 229 |
+
48 51 1 0 0 0
|
| 230 |
+
49 48 1 0 0 0
|
| 231 |
+
49 50 2 0 0 0
|
| 232 |
+
51 52 1 0 0 0
|
| 233 |
+
52 53 1 0 0 0
|
| 234 |
+
53 54 1 0 0 0
|
| 235 |
+
54 55 1 0 0 0
|
| 236 |
+
47 41 1 0 0 0
|
| 237 |
+
57 56 1 0 0 0
|
| 238 |
+
57 60 1 0 0 0
|
| 239 |
+
58 57 1 0 0 0
|
| 240 |
+
58 59 2 0 0 0
|
| 241 |
+
60 61 1 0 0 0
|
| 242 |
+
61 62 1 0 0 0
|
| 243 |
+
61 63 1 0 0 0
|
| 244 |
+
56 49 1 0 0 0
|
| 245 |
+
65 64 1 0 0 0
|
| 246 |
+
65 68 1 0 0 0
|
| 247 |
+
66 65 1 0 0 0
|
| 248 |
+
66 67 2 0 0 0
|
| 249 |
+
68 69 1 0 0 0
|
| 250 |
+
69 70 4 0 0 0
|
| 251 |
+
69 71 4 0 0 0
|
| 252 |
+
71 73 4 0 0 0
|
| 253 |
+
73 74 4 0 0 0
|
| 254 |
+
74 75 1 0 0 0
|
| 255 |
+
72 74 4 0 0 0
|
| 256 |
+
70 72 4 0 0 0
|
| 257 |
+
64 58 1 0 0 0
|
| 258 |
+
77 76 1 0 0 0
|
| 259 |
+
78 77 1 0 0 0
|
| 260 |
+
78 79 2 0 0 0
|
| 261 |
+
76 66 1 0 0 0
|
| 262 |
+
80 81 1 0 0 0
|
| 263 |
+
81 84 1 0 0 0
|
| 264 |
+
81 82 1 0 0 0
|
| 265 |
+
82 83 2 0 0 0
|
| 266 |
+
84 85 1 0 0 0
|
| 267 |
+
85 86 1 0 0 0
|
| 268 |
+
86 87 1 0 0 0
|
| 269 |
+
78 80 1 0 0 0
|
| 270 |
+
82 88 1 0 0 0
|
| 271 |
+
1 89 1 0 0 0
|
| 272 |
+
1 90 1 0 0 0
|
| 273 |
+
1 91 1 0 0 0
|
| 274 |
+
2 92 1 0 0 0
|
| 275 |
+
5 93 1 0 0 0
|
| 276 |
+
6 94 1 0 0 0
|
| 277 |
+
7 95 1 0 0 0
|
| 278 |
+
7 96 1 0 0 0
|
| 279 |
+
7 97 1 0 0 0
|
| 280 |
+
8 98 1 0 0 0
|
| 281 |
+
9 99 1 0 0 0
|
| 282 |
+
12100 1 0 0 0
|
| 283 |
+
12101 1 0 0 0
|
| 284 |
+
14102 1 0 0 0
|
| 285 |
+
18103 1 0 0 0
|
| 286 |
+
19104 1 0 0 0
|
| 287 |
+
20105 1 0 0 0
|
| 288 |
+
21106 1 0 0 0
|
| 289 |
+
22107 1 0 0 0
|
| 290 |
+
23108 1 0 0 0
|
| 291 |
+
26109 1 0 0 0
|
| 292 |
+
27110 1 0 0 0
|
| 293 |
+
27111 1 0 0 0
|
| 294 |
+
28112 1 0 0 0
|
| 295 |
+
28113 1 0 0 0
|
| 296 |
+
28114 1 0 0 0
|
| 297 |
+
29115 1 0 0 0
|
| 298 |
+
29116 1 0 0 0
|
| 299 |
+
29117 1 0 0 0
|
| 300 |
+
30118 1 0 0 0
|
| 301 |
+
31119 1 0 0 0
|
| 302 |
+
34120 1 0 0 0
|
| 303 |
+
34121 1 0 0 0
|
| 304 |
+
35122 1 0 0 0
|
| 305 |
+
35123 1 0 0 0
|
| 306 |
+
38124 1 0 0 0
|
| 307 |
+
39125 1 0 0 0
|
| 308 |
+
40126 1 0 0 0
|
| 309 |
+
43127 1 0 0 0
|
| 310 |
+
43128 1 0 0 0
|
| 311 |
+
46129 1 0 0 0
|
| 312 |
+
46130 1 0 0 0
|
| 313 |
+
47131 1 0 0 0
|
| 314 |
+
48132 1 0 0 0
|
| 315 |
+
51133 1 0 0 0
|
| 316 |
+
51134 1 0 0 0
|
| 317 |
+
52135 1 0 0 0
|
| 318 |
+
52136 1 0 0 0
|
| 319 |
+
53137 1 0 0 0
|
| 320 |
+
53138 1 0 0 0
|
| 321 |
+
54139 1 0 0 0
|
| 322 |
+
54140 1 0 0 0
|
| 323 |
+
55141 1 0 0 0
|
| 324 |
+
55142 1 0 0 0
|
| 325 |
+
55143 1 0 0 0
|
| 326 |
+
56144 1 0 0 0
|
| 327 |
+
57145 1 0 0 0
|
| 328 |
+
60146 1 0 0 0
|
| 329 |
+
60147 1 0 0 0
|
| 330 |
+
61148 1 0 0 0
|
| 331 |
+
62149 1 0 0 0
|
| 332 |
+
62150 1 0 0 0
|
| 333 |
+
62151 1 0 0 0
|
| 334 |
+
63152 1 0 0 0
|
| 335 |
+
63153 1 0 0 0
|
| 336 |
+
63154 1 0 0 0
|
| 337 |
+
64155 1 0 0 0
|
| 338 |
+
65156 1 0 0 0
|
| 339 |
+
68157 1 0 0 0
|
| 340 |
+
68158 1 0 0 0
|
| 341 |
+
70159 1 0 0 0
|
| 342 |
+
71160 1 0 0 0
|
| 343 |
+
72161 1 0 0 0
|
| 344 |
+
73162 1 0 0 0
|
| 345 |
+
75163 1 0 0 0
|
| 346 |
+
76164 1 0 0 0
|
| 347 |
+
77165 1 0 0 0
|
| 348 |
+
77166 1 0 0 0
|
| 349 |
+
80167 1 0 0 0
|
| 350 |
+
81168 1 0 0 0
|
| 351 |
+
84169 1 0 0 0
|
| 352 |
+
84170 1 0 0 0
|
| 353 |
+
85171 1 0 0 0
|
| 354 |
+
85172 1 0 0 0
|
| 355 |
+
87173 1 0 0 0
|
| 356 |
+
87174 1 0 0 0
|
| 357 |
+
87175 1 0 0 0
|
| 358 |
+
88176 1 0 0 0
|
| 359 |
+
M END
|
| 360 |
+
$$$$
|
1uef/1uef_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1uef/1uef_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1wss/1wss_ligand.mol2
ADDED
|
@@ -0,0 +1,175 @@
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|
|
|
|
|
|
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|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
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|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
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|
|
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|
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|
|
|
|
|
|
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|
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|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:53 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1wss_ligand
|
| 7 |
+
79 80 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C15 35.6350 6.9440 9.8530 C.2 1 3CB 0.2003
|
| 14 |
+
2 O1 34.8950 7.3560 10.7500 O.2 1 3CB -0.3948
|
| 15 |
+
3 N17 35.4600 7.2150 8.5260 N.am 1 3CB -0.2641
|
| 16 |
+
4 C18 34.3770 8.1620 8.2570 C.3 1 3CB 0.1307
|
| 17 |
+
5 C19 34.3420 8.7070 6.8330 C.3 1 3CB -0.0097
|
| 18 |
+
6 C20 35.7170 9.1260 6.3340 C.3 1 3CB 0.0231
|
| 19 |
+
7 C28 33.0670 7.4660 8.6220 C.2 1 3CB 0.2035
|
| 20 |
+
8 O30 32.9150 6.2610 8.4110 O.2 1 3CB -0.3944
|
| 21 |
+
9 N31 32.1530 8.2830 9.1740 N.am 1 3CB -0.2737
|
| 22 |
+
10 C32 30.7850 7.8120 9.3680 C.3 1 3CB 0.0645
|
| 23 |
+
11 C16 31.2230 6.5300 11.4540 C.ar 1 3CB -0.0584
|
| 24 |
+
12 C17 31.0710 6.3040 12.8190 C.ar 1 3CB -0.0633
|
| 25 |
+
13 C22 30.1680 7.0620 13.5950 C.ar 1 3CB 0.0188
|
| 26 |
+
14 C23 29.3760 8.0410 12.9440 C.ar 1 3CB -0.0633
|
| 27 |
+
15 C24 29.5480 8.2900 11.5610 C.ar 1 3CB -0.0584
|
| 28 |
+
16 C25 30.4880 7.5400 10.8150 C.ar 1 3CB -0.0210
|
| 29 |
+
17 C26 30.0880 6.8150 15.0720 C.cat 1 3CB 0.2318
|
| 30 |
+
18 N1 30.7370 5.7890 15.6480 N.pl3 1 3CB -0.2729
|
| 31 |
+
19 C2 35.7020 9.6530 4.9350 C.cat 1 3CB 0.2046
|
| 32 |
+
20 N5 35.5980 8.8570 3.8740 N.pl3 1 3CB -0.2762
|
| 33 |
+
21 N3 35.8490 10.9690 4.7870 N.pl3 1 3CB -0.2762
|
| 34 |
+
22 C1 37.9540 7.0460 10.7650 C.3 1 3CB -0.0072
|
| 35 |
+
23 C4 39.1810 6.3040 11.2910 C.3 1 3CB -0.0495
|
| 36 |
+
24 N4 36.5420 5.0920 11.2670 N.am 1 3CB -0.2278
|
| 37 |
+
25 C5 36.8590 6.0720 10.2120 C.3 1 3CB 0.1287
|
| 38 |
+
26 C3 38.3460 8.1880 9.7960 C.3 1 3CB -0.0586
|
| 39 |
+
27 S1 35.6830 3.6380 10.8750 S.o2 1 3CB 0.0511
|
| 40 |
+
28 O4 35.8400 2.8040 12.0080 O.2 1 3CB -0.1532
|
| 41 |
+
29 O3 36.2380 3.2460 9.6320 O.2 1 3CB -0.1532
|
| 42 |
+
30 C9 33.9860 4.0530 10.6240 C.3 1 3CB 0.1186
|
| 43 |
+
31 C6 39.8250 5.4620 10.1910 C.3 1 3CB -0.0648
|
| 44 |
+
32 C8 33.1190 2.9000 10.2910 C.ar 1 3CB -0.0169
|
| 45 |
+
33 C7 33.1420 2.3650 8.9960 C.ar 1 3CB -0.0446
|
| 46 |
+
34 C12 32.3720 1.2360 8.6800 C.ar 1 3CB 0.0035
|
| 47 |
+
35 C10 31.5960 0.6220 9.6860 C.ar 1 3CB -0.0545
|
| 48 |
+
36 C11 31.5630 1.1520 10.9870 C.ar 1 3CB -0.0649
|
| 49 |
+
37 C13 32.3150 2.3060 11.2810 C.ar 1 3CB -0.0561
|
| 50 |
+
38 N2 29.3430 7.5940 15.8580 N.pl3 1 3CB -0.2729
|
| 51 |
+
39 C14 32.3730 0.7070 7.3180 C.2 1 3CB 0.0613
|
| 52 |
+
40 O2 31.7120 -0.3020 7.0750 O.co2 1 3CB -0.5607
|
| 53 |
+
41 O5 33.0290 1.2970 6.4610 O.co2 1 3CB -0.5607
|
| 54 |
+
42 H1 36.0194 6.8049 7.8057 H 1 3CB 0.1883
|
| 55 |
+
43 H2 34.5111 9.0242 8.9268 H 1 3CB 0.0800
|
| 56 |
+
44 H3 33.6758 9.5819 6.8067 H 1 3CB 0.0310
|
| 57 |
+
45 H4 33.9480 7.9259 6.1662 H 1 3CB 0.0310
|
| 58 |
+
46 H5 36.3834 8.2516 6.3707 H 1 3CB 0.0284
|
| 59 |
+
47 H6 36.1056 9.9114 6.9989 H 1 3CB 0.0284
|
| 60 |
+
48 H7 32.4092 9.2093 9.4505 H 1 3CB 0.1878
|
| 61 |
+
49 H8 30.6435 6.8837 8.7951 H 1 3CB 0.0683
|
| 62 |
+
50 H9 30.0886 8.5798 9.0000 H 1 3CB 0.0683
|
| 63 |
+
51 H10 31.9136 5.9219 10.8810 H 1 3CB 0.0557
|
| 64 |
+
52 H11 31.6591 5.5287 13.2966 H 1 3CB 0.0599
|
| 65 |
+
53 H12 28.6370 8.6002 13.5064 H 1 3CB 0.0599
|
| 66 |
+
54 H13 28.9582 9.0570 11.0723 H 1 3CB 0.0557
|
| 67 |
+
55 H14 30.6662 5.6405 16.6648 H 1 3CB 0.3180
|
| 68 |
+
56 H15 31.3053 5.1510 15.0727 H 1 3CB 0.3180
|
| 69 |
+
57 H16 35.5914 9.2603 2.9263 H 1 3CB 0.3177
|
| 70 |
+
58 H17 35.5241 7.8375 4.0003 H 1 3CB 0.3177
|
| 71 |
+
59 H18 35.8461 11.3848 3.8447 H 1 3CB 0.3177
|
| 72 |
+
60 H19 35.9656 11.5705 5.6149 H 1 3CB 0.3177
|
| 73 |
+
61 H20 37.4982 7.5385 11.6366 H 1 3CB 0.0341
|
| 74 |
+
62 H21 38.8759 5.6444 12.1167 H 1 3CB 0.0267
|
| 75 |
+
63 H22 39.9143 7.0368 11.6588 H 1 3CB 0.0267
|
| 76 |
+
64 H23 36.8231 5.2664 12.2107 H 1 3CB 0.1704
|
| 77 |
+
65 H24 37.2219 5.5469 9.3161 H 1 3CB 0.0756
|
| 78 |
+
66 H25 39.1159 8.8185 10.2647 H 1 3CB 0.0234
|
| 79 |
+
67 H26 37.4591 8.7986 9.5710 H 1 3CB 0.0234
|
| 80 |
+
68 H27 38.7416 7.7584 8.8638 H 1 3CB 0.0234
|
| 81 |
+
69 H28 33.9271 4.7778 9.7986 H 1 3CB 0.0682
|
| 82 |
+
70 H29 33.6045 4.5156 11.5462 H 1 3CB 0.0682
|
| 83 |
+
71 H30 40.7042 4.9397 10.5963 H 1 3CB 0.0230
|
| 84 |
+
72 H31 40.1365 6.1162 9.3634 H 1 3CB 0.0230
|
| 85 |
+
73 H32 39.0982 4.7238 9.8213 H 1 3CB 0.0230
|
| 86 |
+
74 H33 33.7589 2.8267 8.2335 H 1 3CB 0.0590
|
| 87 |
+
75 H34 31.0202 -0.2664 9.4531 H 1 3CB 0.0593
|
| 88 |
+
76 H35 30.9649 0.6775 11.7565 H 1 3CB 0.0606
|
| 89 |
+
77 H36 32.2741 2.7383 12.2742 H 1 3CB 0.0578
|
| 90 |
+
78 H37 28.8296 8.3910 15.4555 H 1 3CB 0.3180
|
| 91 |
+
79 H38 29.2812 7.3984 16.8674 H 1 3CB 0.3180
|
| 92 |
+
@<TRIPOS>BOND
|
| 93 |
+
1 1 2 2
|
| 94 |
+
2 1 3 am
|
| 95 |
+
3 25 1 1
|
| 96 |
+
4 3 4 1
|
| 97 |
+
5 4 5 1
|
| 98 |
+
6 4 7 1
|
| 99 |
+
7 5 6 1
|
| 100 |
+
8 6 19 1
|
| 101 |
+
9 7 8 2
|
| 102 |
+
10 7 9 am
|
| 103 |
+
11 9 10 1
|
| 104 |
+
12 10 16 1
|
| 105 |
+
13 11 12 ar
|
| 106 |
+
14 16 11 ar
|
| 107 |
+
15 12 13 ar
|
| 108 |
+
16 14 13 ar
|
| 109 |
+
17 13 17 1
|
| 110 |
+
18 15 14 ar
|
| 111 |
+
19 16 15 ar
|
| 112 |
+
20 17 18 ar
|
| 113 |
+
21 17 38 ar
|
| 114 |
+
22 19 20 ar
|
| 115 |
+
23 19 21 ar
|
| 116 |
+
24 22 23 1
|
| 117 |
+
25 22 25 1
|
| 118 |
+
26 22 26 1
|
| 119 |
+
27 23 31 1
|
| 120 |
+
28 25 24 1
|
| 121 |
+
29 24 27 am
|
| 122 |
+
30 27 28 2
|
| 123 |
+
31 27 29 2
|
| 124 |
+
32 27 30 1
|
| 125 |
+
33 30 32 1
|
| 126 |
+
34 32 33 ar
|
| 127 |
+
35 32 37 ar
|
| 128 |
+
36 33 34 ar
|
| 129 |
+
37 34 35 ar
|
| 130 |
+
38 34 39 1
|
| 131 |
+
39 35 36 ar
|
| 132 |
+
40 36 37 ar
|
| 133 |
+
41 39 40 ar
|
| 134 |
+
42 39 41 ar
|
| 135 |
+
43 3 42 1
|
| 136 |
+
44 4 43 1
|
| 137 |
+
45 5 44 1
|
| 138 |
+
46 5 45 1
|
| 139 |
+
47 6 46 1
|
| 140 |
+
48 6 47 1
|
| 141 |
+
49 9 48 1
|
| 142 |
+
50 10 49 1
|
| 143 |
+
51 10 50 1
|
| 144 |
+
52 11 51 1
|
| 145 |
+
53 12 52 1
|
| 146 |
+
54 14 53 1
|
| 147 |
+
55 15 54 1
|
| 148 |
+
56 18 55 1
|
| 149 |
+
57 18 56 1
|
| 150 |
+
58 20 57 1
|
| 151 |
+
59 20 58 1
|
| 152 |
+
60 21 59 1
|
| 153 |
+
61 21 60 1
|
| 154 |
+
62 22 61 1
|
| 155 |
+
63 23 62 1
|
| 156 |
+
64 23 63 1
|
| 157 |
+
65 24 64 1
|
| 158 |
+
66 25 65 1
|
| 159 |
+
67 26 66 1
|
| 160 |
+
68 26 67 1
|
| 161 |
+
69 26 68 1
|
| 162 |
+
70 30 69 1
|
| 163 |
+
71 30 70 1
|
| 164 |
+
72 31 71 1
|
| 165 |
+
73 31 72 1
|
| 166 |
+
74 31 73 1
|
| 167 |
+
75 33 74 1
|
| 168 |
+
76 35 75 1
|
| 169 |
+
77 36 76 1
|
| 170 |
+
78 37 77 1
|
| 171 |
+
79 38 78 1
|
| 172 |
+
80 38 79 1
|
| 173 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 174 |
+
1 3CB 1
|
| 175 |
+
|
1wss/1wss_ligand.sdf
ADDED
|
@@ -0,0 +1,163 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1wss_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
78 79 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
35.6350 6.9440 9.8530 C 0 0 0 0 0
|
| 6 |
+
34.8950 7.3560 10.7500 O 0 0 0 0 0
|
| 7 |
+
35.4600 7.2150 8.5260 N 0 0 0 0 0
|
| 8 |
+
34.3770 8.1620 8.2570 C 0 0 0 0 0
|
| 9 |
+
34.3420 8.7070 6.8330 C 0 0 0 0 0
|
| 10 |
+
35.7170 9.1260 6.3340 C 0 0 0 0 0
|
| 11 |
+
33.0670 7.4660 8.6220 C 0 0 0 0 0
|
| 12 |
+
32.9150 6.2610 8.4110 O 0 0 0 0 0
|
| 13 |
+
32.1530 8.2830 9.1740 N 0 0 0 0 0
|
| 14 |
+
30.7850 7.8120 9.3680 C 0 0 0 0 0
|
| 15 |
+
31.2230 6.5300 11.4540 C 0 0 0 0 0
|
| 16 |
+
31.0710 6.3040 12.8190 C 0 0 0 0 0
|
| 17 |
+
30.1680 7.0620 13.5950 C 0 0 0 0 0
|
| 18 |
+
29.3760 8.0410 12.9440 C 0 0 0 0 0
|
| 19 |
+
29.5480 8.2900 11.5610 C 0 0 0 0 0
|
| 20 |
+
30.4880 7.5400 10.8150 C 0 0 0 0 0
|
| 21 |
+
30.0880 6.8150 15.0720 C 0 0 0 0 0
|
| 22 |
+
30.7370 5.7890 15.6480 N 0 0 0 0 0
|
| 23 |
+
35.7020 9.6530 4.9350 C 0 0 0 0 0
|
| 24 |
+
35.5980 8.8570 3.8740 N 0 0 0 0 0
|
| 25 |
+
35.8490 10.9690 4.7870 N 0 0 0 0 0
|
| 26 |
+
37.9540 7.0460 10.7650 C 0 0 0 0 0
|
| 27 |
+
39.1810 6.3040 11.2910 C 0 0 0 0 0
|
| 28 |
+
36.5420 5.0920 11.2670 N 0 0 0 0 0
|
| 29 |
+
36.8590 6.0720 10.2120 C 0 0 0 0 0
|
| 30 |
+
38.3460 8.1880 9.7960 C 0 0 0 0 0
|
| 31 |
+
35.6830 3.6380 10.8750 S 0 0 0 0 0
|
| 32 |
+
35.8400 2.8040 12.0080 O 0 0 0 0 0
|
| 33 |
+
36.2380 3.2460 9.6320 O 0 0 0 0 0
|
| 34 |
+
33.9860 4.0530 10.6240 C 0 0 0 0 0
|
| 35 |
+
39.8250 5.4620 10.1910 C 0 0 0 0 0
|
| 36 |
+
33.1190 2.9000 10.2910 C 0 0 0 0 0
|
| 37 |
+
33.1420 2.3650 8.9960 C 0 0 0 0 0
|
| 38 |
+
32.3720 1.2360 8.6800 C 0 0 0 0 0
|
| 39 |
+
31.5960 0.6220 9.6860 C 0 0 0 0 0
|
| 40 |
+
31.5630 1.1520 10.9870 C 0 0 0 0 0
|
| 41 |
+
32.3150 2.3060 11.2810 C 0 0 0 0 0
|
| 42 |
+
29.3430 7.5940 15.8580 N 0 0 0 0 0
|
| 43 |
+
32.3730 0.7070 7.3180 C 0 0 0 0 0
|
| 44 |
+
31.7120 -0.3020 7.0750 O 0 0 0 0 0
|
| 45 |
+
33.0290 1.2970 6.4610 O 0 0 0 0 0
|
| 46 |
+
36.0306 6.7967 7.7912 H 0 0 0 0 0
|
| 47 |
+
34.5445 9.0503 8.8660 H 0 0 0 0 0
|
| 48 |
+
33.6996 9.5876 6.8262 H 0 0 0 0 0
|
| 49 |
+
33.9744 7.9158 6.1796 H 0 0 0 0 0
|
| 50 |
+
36.3557 8.2429 6.3469 H 0 0 0 0 0
|
| 51 |
+
36.0742 9.9251 6.9836 H 0 0 0 0 0
|
| 52 |
+
32.4143 9.2278 9.4560 H 0 0 0 0 0
|
| 53 |
+
30.6609 6.8825 8.8124 H 0 0 0 0 0
|
| 54 |
+
30.1032 8.5872 9.0184 H 0 0 0 0 0
|
| 55 |
+
31.9174 5.9185 10.8778 H 0 0 0 0 0
|
| 56 |
+
31.6624 5.5244 13.2993 H 0 0 0 0 0
|
| 57 |
+
28.6329 8.6033 13.5095 H 0 0 0 0 0
|
| 58 |
+
28.9549 9.0613 11.0696 H 0 0 0 0 0
|
| 59 |
+
30.6496 5.6292 16.6516 H 0 0 0 0 0
|
| 60 |
+
31.3170 5.1700 15.0816 H 0 0 0 0 0
|
| 61 |
+
35.6305 9.2527 2.9344 H 0 0 0 0 0
|
| 62 |
+
35.8829 11.3765 3.8525 H 0 0 0 0 0
|
| 63 |
+
35.9277 11.5689 5.6082 H 0 0 0 0 0
|
| 64 |
+
37.4770 7.5397 11.6117 H 0 0 0 0 0
|
| 65 |
+
38.8698 5.6433 12.1001 H 0 0 0 0 0
|
| 66 |
+
39.9084 7.0360 11.6421 H 0 0 0 0 0
|
| 67 |
+
36.8287 5.2699 12.2296 H 0 0 0 0 0
|
| 68 |
+
37.1842 5.5215 9.3292 H 0 0 0 0 0
|
| 69 |
+
38.9822 8.9031 10.3176 H 0 0 0 0 0
|
| 70 |
+
38.8862 7.7719 8.9457 H 0 0 0 0 0
|
| 71 |
+
37.4446 8.6903 9.4449 H 0 0 0 0 0
|
| 72 |
+
33.9456 4.7392 9.7781 H 0 0 0 0 0
|
| 73 |
+
33.6167 4.4719 11.5601 H 0 0 0 0 0
|
| 74 |
+
39.1038 4.7310 9.8255 H 0 0 0 0 0
|
| 75 |
+
40.1331 6.1113 9.3716 H 0 0 0 0 0
|
| 76 |
+
40.6959 4.9450 10.5938 H 0 0 0 0 0
|
| 77 |
+
33.7623 2.8292 8.2293 H 0 0 0 0 0
|
| 78 |
+
31.0170 -0.2713 9.4518 H 0 0 0 0 0
|
| 79 |
+
30.9615 0.6749 11.7608 H 0 0 0 0 0
|
| 80 |
+
32.2739 2.7407 12.2797 H 0 0 0 0 0
|
| 81 |
+
28.8176 8.3704 15.4561 H 0 0 0 0 0
|
| 82 |
+
31.2799 -0.6012 7.8783 H 0 0 0 0 0
|
| 83 |
+
1 2 2 0 0 0
|
| 84 |
+
1 3 1 0 0 0
|
| 85 |
+
25 1 1 0 0 0
|
| 86 |
+
3 4 1 0 0 0
|
| 87 |
+
4 5 1 0 0 0
|
| 88 |
+
4 7 1 0 0 0
|
| 89 |
+
5 6 1 0 0 0
|
| 90 |
+
6 19 1 0 0 0
|
| 91 |
+
7 8 2 0 0 0
|
| 92 |
+
7 9 1 0 0 0
|
| 93 |
+
9 10 1 0 0 0
|
| 94 |
+
10 16 1 0 0 0
|
| 95 |
+
11 12 4 0 0 0
|
| 96 |
+
16 11 4 0 0 0
|
| 97 |
+
12 13 4 0 0 0
|
| 98 |
+
14 13 4 0 0 0
|
| 99 |
+
13 17 1 0 0 0
|
| 100 |
+
15 14 4 0 0 0
|
| 101 |
+
16 15 4 0 0 0
|
| 102 |
+
17 18 1 0 0 0
|
| 103 |
+
17 38 2 0 0 0
|
| 104 |
+
19 20 2 0 0 0
|
| 105 |
+
19 21 1 0 0 0
|
| 106 |
+
22 23 1 0 0 0
|
| 107 |
+
22 25 1 0 0 0
|
| 108 |
+
22 26 1 0 0 0
|
| 109 |
+
23 31 1 0 0 0
|
| 110 |
+
25 24 1 0 0 0
|
| 111 |
+
24 27 1 0 0 0
|
| 112 |
+
27 28 2 0 0 0
|
| 113 |
+
27 29 2 0 0 0
|
| 114 |
+
27 30 1 0 0 0
|
| 115 |
+
30 32 1 0 0 0
|
| 116 |
+
32 33 4 0 0 0
|
| 117 |
+
32 37 4 0 0 0
|
| 118 |
+
33 34 4 0 0 0
|
| 119 |
+
34 35 4 0 0 0
|
| 120 |
+
34 39 1 0 0 0
|
| 121 |
+
35 36 4 0 0 0
|
| 122 |
+
36 37 4 0 0 0
|
| 123 |
+
39 40 1 0 0 0
|
| 124 |
+
39 41 2 0 0 0
|
| 125 |
+
3 42 1 0 0 0
|
| 126 |
+
4 43 1 0 0 0
|
| 127 |
+
5 44 1 0 0 0
|
| 128 |
+
5 45 1 0 0 0
|
| 129 |
+
6 46 1 0 0 0
|
| 130 |
+
6 47 1 0 0 0
|
| 131 |
+
9 48 1 0 0 0
|
| 132 |
+
10 49 1 0 0 0
|
| 133 |
+
10 50 1 0 0 0
|
| 134 |
+
11 51 1 0 0 0
|
| 135 |
+
12 52 1 0 0 0
|
| 136 |
+
14 53 1 0 0 0
|
| 137 |
+
15 54 1 0 0 0
|
| 138 |
+
18 55 1 0 0 0
|
| 139 |
+
18 56 1 0 0 0
|
| 140 |
+
20 57 1 0 0 0
|
| 141 |
+
21 58 1 0 0 0
|
| 142 |
+
21 59 1 0 0 0
|
| 143 |
+
22 60 1 0 0 0
|
| 144 |
+
23 61 1 0 0 0
|
| 145 |
+
23 62 1 0 0 0
|
| 146 |
+
24 63 1 0 0 0
|
| 147 |
+
25 64 1 0 0 0
|
| 148 |
+
26 65 1 0 0 0
|
| 149 |
+
26 66 1 0 0 0
|
| 150 |
+
26 67 1 0 0 0
|
| 151 |
+
30 68 1 0 0 0
|
| 152 |
+
30 69 1 0 0 0
|
| 153 |
+
31 70 1 0 0 0
|
| 154 |
+
31 71 1 0 0 0
|
| 155 |
+
31 72 1 0 0 0
|
| 156 |
+
33 73 1 0 0 0
|
| 157 |
+
35 74 1 0 0 0
|
| 158 |
+
36 75 1 0 0 0
|
| 159 |
+
37 76 1 0 0 0
|
| 160 |
+
38 77 1 0 0 0
|
| 161 |
+
40 78 1 0 0 0
|
| 162 |
+
M END
|
| 163 |
+
$$$$
|
1wss/1wss_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1wss/1wss_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1xur/1xur_ligand.mol2
ADDED
|
@@ -0,0 +1,102 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:52 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1xur_ligand
|
| 7 |
+
42 44 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 -11.8390 27.3620 44.9950 C.ar 1 PB5 0.1460
|
| 14 |
+
2 C2 -11.2640 27.9440 46.1050 C.ar 1 PB5 0.0307
|
| 15 |
+
3 C3 -9.8910 28.0020 46.1830 C.ar 1 PB5 0.1460
|
| 16 |
+
4 N6 -11.0400 26.8450 43.9760 N.ar 1 PB5 -0.2378
|
| 17 |
+
5 C9 -9.2680 28.5980 47.3590 C.2 1 PB5 0.2364
|
| 18 |
+
6 C11 -7.2040 28.8140 48.6930 C.3 1 PB5 0.0705
|
| 19 |
+
7 C12 -7.3710 28.0130 49.9660 C.ar 1 PB5 0.0070
|
| 20 |
+
8 C15 -13.2980 27.2780 44.9040 C.2 1 PB5 0.2364
|
| 21 |
+
9 C21 -16.5660 23.9480 44.0130 C.ar 1 PB5 0.0145
|
| 22 |
+
10 C24 -15.9670 23.6480 46.7810 C.ar 1 PB5 -0.0404
|
| 23 |
+
11 C30 -8.1990 26.8560 49.9990 C.ar 1 PB5 -0.0385
|
| 24 |
+
12 C31 -8.3730 26.1020 51.1730 C.ar 1 PB5 -0.0404
|
| 25 |
+
13 C32 -7.7090 26.5020 52.3400 C.ar 1 PB5 0.0042
|
| 26 |
+
14 C34 -6.7090 28.4050 51.1400 C.ar 1 PB5 0.0145
|
| 27 |
+
15 N4 -9.0910 27.4840 45.1630 N.ar 1 PB5 -0.2378
|
| 28 |
+
16 C5 -9.6630 26.9010 44.0460 C.ar 1 PB5 0.1005
|
| 29 |
+
17 N10 -7.9450 28.2920 47.5220 N.am 1 PB5 -0.2697
|
| 30 |
+
18 N16 -13.8020 26.3210 44.0370 N.am 1 PB5 -0.2697
|
| 31 |
+
19 C17 -15.2520 26.1090 43.8640 C.3 1 PB5 0.0705
|
| 32 |
+
20 C18 -15.7770 24.9150 44.6530 C.ar 1 PB5 0.0070
|
| 33 |
+
21 N22 -17.0470 22.8440 44.7570 N.ar 1 PB5 -0.3043
|
| 34 |
+
22 C23 -16.7560 22.6860 46.1310 C.ar 1 PB5 0.0042
|
| 35 |
+
23 C25 -15.4860 24.7510 46.0390 C.ar 1 PB5 -0.0385
|
| 36 |
+
24 N33 -6.8860 27.6440 52.3100 N.ar 1 PB5 -0.3043
|
| 37 |
+
25 O41 -14.1120 27.9570 45.5400 O.2 1 PB5 -0.3734
|
| 38 |
+
26 O42 -9.8000 29.3030 48.2140 O.2 1 PB5 -0.3734
|
| 39 |
+
27 H1 -11.8807 28.3476 46.8999 H 1 PB5 0.0881
|
| 40 |
+
28 H2 -6.1339 28.8317 48.4391 H 1 PB5 0.0699
|
| 41 |
+
29 H3 -7.5518 29.8393 48.8872 H 1 PB5 0.0699
|
| 42 |
+
30 H4 -16.8048 24.0450 42.9601 H 1 PB5 0.0766
|
| 43 |
+
31 H5 -15.7305 23.5468 47.8341 H 1 PB5 0.0693
|
| 44 |
+
32 H6 -8.7097 26.5475 49.0940 H 1 PB5 0.0679
|
| 45 |
+
33 H7 -9.0106 25.2254 51.1751 H 1 PB5 0.0693
|
| 46 |
+
34 H8 -7.8278 25.9374 53.2577 H 1 PB5 0.0767
|
| 47 |
+
35 H9 -6.0708 29.2812 51.1451 H 1 PB5 0.0766
|
| 48 |
+
36 H10 -9.0473 26.4999 43.2491 H 1 PB5 0.1155
|
| 49 |
+
37 H11 -7.4783 27.7161 46.8508 H 1 PB5 0.1879
|
| 50 |
+
38 H12 -13.1636 25.7572 43.5129 H 1 PB5 0.1879
|
| 51 |
+
39 H13 -15.4570 25.9413 42.7964 H 1 PB5 0.0699
|
| 52 |
+
40 H14 -15.7812 27.0123 44.2015 H 1 PB5 0.0699
|
| 53 |
+
41 H15 -17.1380 21.8310 46.6771 H 1 PB5 0.0767
|
| 54 |
+
42 H16 -14.8770 25.4952 46.5394 H 1 PB5 0.0679
|
| 55 |
+
@<TRIPOS>BOND
|
| 56 |
+
1 1 2 ar
|
| 57 |
+
2 1 4 ar
|
| 58 |
+
3 8 1 1
|
| 59 |
+
4 2 3 ar
|
| 60 |
+
5 3 5 1
|
| 61 |
+
6 3 15 ar
|
| 62 |
+
7 4 16 ar
|
| 63 |
+
8 5 17 am
|
| 64 |
+
9 5 26 2
|
| 65 |
+
10 6 7 1
|
| 66 |
+
11 17 6 1
|
| 67 |
+
12 7 11 ar
|
| 68 |
+
13 7 14 ar
|
| 69 |
+
14 18 8 am
|
| 70 |
+
15 8 25 2
|
| 71 |
+
16 20 9 ar
|
| 72 |
+
17 9 21 ar
|
| 73 |
+
18 10 22 ar
|
| 74 |
+
19 23 10 ar
|
| 75 |
+
20 11 12 ar
|
| 76 |
+
21 12 13 ar
|
| 77 |
+
22 24 13 ar
|
| 78 |
+
23 14 24 ar
|
| 79 |
+
24 16 15 ar
|
| 80 |
+
25 19 18 1
|
| 81 |
+
26 20 19 1
|
| 82 |
+
27 20 23 ar
|
| 83 |
+
28 21 22 ar
|
| 84 |
+
29 2 27 1
|
| 85 |
+
30 6 28 1
|
| 86 |
+
31 6 29 1
|
| 87 |
+
32 9 30 1
|
| 88 |
+
33 10 31 1
|
| 89 |
+
34 11 32 1
|
| 90 |
+
35 12 33 1
|
| 91 |
+
36 13 34 1
|
| 92 |
+
37 14 35 1
|
| 93 |
+
38 16 36 1
|
| 94 |
+
39 17 37 1
|
| 95 |
+
40 18 38 1
|
| 96 |
+
41 19 39 1
|
| 97 |
+
42 19 40 1
|
| 98 |
+
43 22 41 1
|
| 99 |
+
44 23 42 1
|
| 100 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 101 |
+
1 PB5 1
|
| 102 |
+
|
1xur/1xur_ligand.sdf
ADDED
|
@@ -0,0 +1,92 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1xur_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
42 44 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-11.8390 27.3620 44.9950 C 0 0 0 0 0
|
| 6 |
+
-11.2640 27.9440 46.1050 C 0 0 0 0 0
|
| 7 |
+
-9.8910 28.0020 46.1830 C 0 0 0 0 0
|
| 8 |
+
-11.0400 26.8450 43.9760 N 0 0 0 0 0
|
| 9 |
+
-9.2680 28.5980 47.3590 C 0 0 0 0 0
|
| 10 |
+
-7.2040 28.8140 48.6930 C 0 0 0 0 0
|
| 11 |
+
-7.3710 28.0130 49.9660 C 0 0 0 0 0
|
| 12 |
+
-13.2980 27.2780 44.9040 C 0 0 0 0 0
|
| 13 |
+
-16.5660 23.9480 44.0130 C 0 0 0 0 0
|
| 14 |
+
-15.9670 23.6480 46.7810 C 0 0 0 0 0
|
| 15 |
+
-8.1990 26.8560 49.9990 C 0 0 0 0 0
|
| 16 |
+
-8.3730 26.1020 51.1730 C 0 0 0 0 0
|
| 17 |
+
-7.7090 26.5020 52.3400 C 0 0 0 0 0
|
| 18 |
+
-6.7090 28.4050 51.1400 C 0 0 0 0 0
|
| 19 |
+
-9.0910 27.4840 45.1630 N 0 0 0 0 0
|
| 20 |
+
-9.6630 26.9010 44.0460 C 0 0 0 0 0
|
| 21 |
+
-7.9450 28.2920 47.5220 N 0 0 0 0 0
|
| 22 |
+
-13.8020 26.3210 44.0370 N 0 0 0 0 0
|
| 23 |
+
-15.2520 26.1090 43.8640 C 0 0 0 0 0
|
| 24 |
+
-15.7770 24.9150 44.6530 C 0 0 0 0 0
|
| 25 |
+
-17.0470 22.8440 44.7570 N 0 0 0 0 0
|
| 26 |
+
-16.7560 22.6860 46.1310 C 0 0 0 0 0
|
| 27 |
+
-15.4860 24.7510 46.0390 C 0 0 0 0 0
|
| 28 |
+
-6.8860 27.6440 52.3100 N 0 0 0 0 0
|
| 29 |
+
-14.1120 27.9570 45.5400 O 0 0 0 0 0
|
| 30 |
+
-9.8000 29.3030 48.2140 O 0 0 0 0 0
|
| 31 |
+
-11.8841 28.3498 46.9043 H 0 0 0 0 0
|
| 32 |
+
-6.1453 28.7787 48.4361 H 0 0 0 0 0
|
| 33 |
+
-7.5970 29.8104 48.8949 H 0 0 0 0 0
|
| 34 |
+
-16.8062 24.0456 42.9543 H 0 0 0 0 0
|
| 35 |
+
-15.7292 23.5463 47.8399 H 0 0 0 0 0
|
| 36 |
+
-8.7125 26.5457 49.0890 H 0 0 0 0 0
|
| 37 |
+
-9.0141 25.2205 51.1751 H 0 0 0 0 0
|
| 38 |
+
-7.8284 25.9343 53.2628 H 0 0 0 0 0
|
| 39 |
+
-6.0672 29.2860 51.1451 H 0 0 0 0 0
|
| 40 |
+
-9.0439 26.4977 43.2447 H 0 0 0 0 0
|
| 41 |
+
-7.4690 27.7046 46.8374 H 0 0 0 0 0
|
| 42 |
+
-13.1508 25.7460 43.5025 H 0 0 0 0 0
|
| 43 |
+
-15.4358 25.9157 42.8071 H 0 0 0 0 0
|
| 44 |
+
-15.7639 26.9995 44.2289 H 0 0 0 0 0
|
| 45 |
+
-17.1401 21.8263 46.6801 H 0 0 0 0 0
|
| 46 |
+
-14.8736 25.4993 46.5422 H 0 0 0 0 0
|
| 47 |
+
1 2 4 0 0 0
|
| 48 |
+
1 4 4 0 0 0
|
| 49 |
+
8 1 1 0 0 0
|
| 50 |
+
2 3 4 0 0 0
|
| 51 |
+
3 5 1 0 0 0
|
| 52 |
+
3 15 4 0 0 0
|
| 53 |
+
4 16 4 0 0 0
|
| 54 |
+
5 17 1 0 0 0
|
| 55 |
+
5 26 2 0 0 0
|
| 56 |
+
6 7 1 0 0 0
|
| 57 |
+
17 6 1 0 0 0
|
| 58 |
+
7 11 4 0 0 0
|
| 59 |
+
7 14 4 0 0 0
|
| 60 |
+
18 8 1 0 0 0
|
| 61 |
+
8 25 2 0 0 0
|
| 62 |
+
20 9 4 0 0 0
|
| 63 |
+
9 21 4 0 0 0
|
| 64 |
+
10 22 4 0 0 0
|
| 65 |
+
23 10 4 0 0 0
|
| 66 |
+
11 12 4 0 0 0
|
| 67 |
+
12 13 4 0 0 0
|
| 68 |
+
24 13 4 0 0 0
|
| 69 |
+
14 24 4 0 0 0
|
| 70 |
+
16 15 4 0 0 0
|
| 71 |
+
19 18 1 0 0 0
|
| 72 |
+
20 19 1 0 0 0
|
| 73 |
+
20 23 4 0 0 0
|
| 74 |
+
21 22 4 0 0 0
|
| 75 |
+
2 27 1 0 0 0
|
| 76 |
+
6 28 1 0 0 0
|
| 77 |
+
6 29 1 0 0 0
|
| 78 |
+
9 30 1 0 0 0
|
| 79 |
+
10 31 1 0 0 0
|
| 80 |
+
11 32 1 0 0 0
|
| 81 |
+
12 33 1 0 0 0
|
| 82 |
+
13 34 1 0 0 0
|
| 83 |
+
14 35 1 0 0 0
|
| 84 |
+
16 36 1 0 0 0
|
| 85 |
+
17 37 1 0 0 0
|
| 86 |
+
18 38 1 0 0 0
|
| 87 |
+
19 39 1 0 0 0
|
| 88 |
+
19 40 1 0 0 0
|
| 89 |
+
22 41 1 0 0 0
|
| 90 |
+
23 42 1 0 0 0
|
| 91 |
+
M END
|
| 92 |
+
$$$$
|
1xur/1xur_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1xur/1xur_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2buc/2buc_ligand.mol2
ADDED
|
@@ -0,0 +1,116 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:54 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2buc_ligand
|
| 7 |
+
49 51 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 F7 -5.7220 17.7240 4.1630 F 1 008 -0.1891
|
| 14 |
+
2 C1 -7.0390 17.9280 4.0130 C.ar 1 008 0.1333
|
| 15 |
+
3 C2 -7.8220 16.9170 3.4580 C.ar 1 008 -0.0349
|
| 16 |
+
4 C3 -9.1930 17.1080 3.2950 C.ar 1 008 -0.0706
|
| 17 |
+
5 C4 -9.7750 18.3100 3.6910 C.ar 1 008 -0.0726
|
| 18 |
+
6 C5 -8.9910 19.3190 4.2500 C.ar 1 008 -0.0618
|
| 19 |
+
7 C6 -7.6180 19.1290 4.4140 C.ar 1 008 -0.0038
|
| 20 |
+
8 C8 -6.7670 20.2270 5.0190 C.3 1 008 0.0270
|
| 21 |
+
9 C9 -7.1360 20.4440 6.4910 C.3 1 008 0.0015
|
| 22 |
+
10 N10 -6.7370 19.2730 7.2430 N.4 1 008 0.2238
|
| 23 |
+
11 C11 -6.4380 21.6700 7.0810 C.3 1 008 0.0822
|
| 24 |
+
12 C12 -6.9540 23.0040 6.5600 C.2 1 008 0.1882
|
| 25 |
+
13 O13 -7.8810 23.0490 5.7640 O.2 1 008 -0.3963
|
| 26 |
+
14 N14 -6.3070 24.1030 6.9740 N.am 1 008 -0.2396
|
| 27 |
+
15 C19 -5.2060 24.1090 7.9400 C.3 1 008 0.0680
|
| 28 |
+
16 C18 -5.5520 25.0590 9.0600 C.ar 1 008 -0.0184
|
| 29 |
+
17 C20 -5.4210 24.7070 10.4030 C.ar 1 008 -0.0649
|
| 30 |
+
18 C21 -5.7580 25.6400 11.3870 C.ar 1 008 -0.0754
|
| 31 |
+
19 C22 -6.2250 26.9050 11.0200 C.ar 1 008 -0.0755
|
| 32 |
+
20 C17 -6.0160 26.3110 8.6970 C.ar 1 008 -0.0346
|
| 33 |
+
21 C23 -6.3500 27.2500 9.6720 C.ar 1 008 -0.0666
|
| 34 |
+
22 C16 -6.1350 26.6250 7.2210 C.3 1 008 0.0194
|
| 35 |
+
23 C15 -6.6770 25.4280 6.4170 C.3 1 008 0.1436
|
| 36 |
+
24 C24 -6.2100 25.5660 4.9930 C.2 1 008 0.2014
|
| 37 |
+
25 O25 -6.9920 25.9950 4.1640 O.2 1 008 -0.3945
|
| 38 |
+
26 N26 -4.9670 25.2160 4.6620 N.am 1 008 -0.2988
|
| 39 |
+
27 H1 -7.3648 15.9826 3.1533 H 1 008 0.0585
|
| 40 |
+
28 H2 -9.8039 16.3243 2.8618 H 1 008 0.0549
|
| 41 |
+
29 H3 -10.8408 18.4617 3.5643 H 1 008 0.0565
|
| 42 |
+
30 H4 -9.4487 20.2523 4.5576 H 1 008 0.0546
|
| 43 |
+
31 H5 -6.9330 21.1614 4.4629 H 1 008 0.0475
|
| 44 |
+
32 H6 -5.7067 19.9426 4.9500 H 1 008 0.0475
|
| 45 |
+
33 H7 -8.2246 20.5806 6.5705 H 1 008 0.0899
|
| 46 |
+
34 H8 -6.9735 19.4009 8.2145 H 1 008 0.2000
|
| 47 |
+
35 H9 -5.7418 19.1397 7.1543 H 1 008 0.2000
|
| 48 |
+
36 H10 -7.2179 18.4631 6.8840 H 1 008 0.2000
|
| 49 |
+
37 H11 -5.3658 21.6011 6.8453 H 1 008 0.0561
|
| 50 |
+
38 H12 -6.5756 21.6513 8.1722 H 1 008 0.0561
|
| 51 |
+
39 H13 -4.2811 24.4407 7.4455 H 1 008 0.0673
|
| 52 |
+
40 H14 -5.0626 23.0962 8.3445 H 1 008 0.0673
|
| 53 |
+
41 H15 -5.0623 23.7223 10.6800 H 1 008 0.0538
|
| 54 |
+
42 H16 -5.6572 25.3826 12.4352 H 1 008 0.0541
|
| 55 |
+
43 H17 -6.4921 27.6235 11.7865 H 1 008 0.0541
|
| 56 |
+
44 H18 -6.7021 28.2350 9.3878 H 1 008 0.0537
|
| 57 |
+
45 H19 -5.1406 26.8917 6.8336 H 1 008 0.0459
|
| 58 |
+
46 H20 -6.8189 27.4771 7.0934 H 1 008 0.0459
|
| 59 |
+
47 H21 -7.7753 25.4886 6.4276 H 1 008 0.0825
|
| 60 |
+
48 H22 -4.6569 25.3078 3.7157 H 1 008 0.1815
|
| 61 |
+
49 H23 -4.3447 24.8617 5.3600 H 1 008 0.1815
|
| 62 |
+
@<TRIPOS>BOND
|
| 63 |
+
1 1 2 1
|
| 64 |
+
2 2 3 ar
|
| 65 |
+
3 2 7 ar
|
| 66 |
+
4 3 4 ar
|
| 67 |
+
5 4 5 ar
|
| 68 |
+
6 5 6 ar
|
| 69 |
+
7 6 7 ar
|
| 70 |
+
8 7 8 1
|
| 71 |
+
9 8 9 1
|
| 72 |
+
10 9 10 1
|
| 73 |
+
11 9 11 1
|
| 74 |
+
12 11 12 1
|
| 75 |
+
13 12 13 2
|
| 76 |
+
14 12 14 am
|
| 77 |
+
15 14 15 1
|
| 78 |
+
16 14 23 1
|
| 79 |
+
17 15 16 1
|
| 80 |
+
18 16 17 ar
|
| 81 |
+
19 16 20 ar
|
| 82 |
+
20 17 18 ar
|
| 83 |
+
21 18 19 ar
|
| 84 |
+
22 19 21 ar
|
| 85 |
+
23 20 21 ar
|
| 86 |
+
24 20 22 1
|
| 87 |
+
25 22 23 1
|
| 88 |
+
26 23 24 1
|
| 89 |
+
27 24 25 2
|
| 90 |
+
28 24 26 am
|
| 91 |
+
29 3 27 1
|
| 92 |
+
30 4 28 1
|
| 93 |
+
31 5 29 1
|
| 94 |
+
32 6 30 1
|
| 95 |
+
33 8 31 1
|
| 96 |
+
34 8 32 1
|
| 97 |
+
35 9 33 1
|
| 98 |
+
36 10 34 1
|
| 99 |
+
37 10 35 1
|
| 100 |
+
38 10 36 1
|
| 101 |
+
39 11 37 1
|
| 102 |
+
40 11 38 1
|
| 103 |
+
41 15 39 1
|
| 104 |
+
42 15 40 1
|
| 105 |
+
43 17 41 1
|
| 106 |
+
44 18 42 1
|
| 107 |
+
45 19 43 1
|
| 108 |
+
46 21 44 1
|
| 109 |
+
47 22 45 1
|
| 110 |
+
48 22 46 1
|
| 111 |
+
49 23 47 1
|
| 112 |
+
50 26 48 1
|
| 113 |
+
51 26 49 1
|
| 114 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 115 |
+
1 008 1
|
| 116 |
+
|
2buc/2buc_ligand.sdf
ADDED
|
@@ -0,0 +1,106 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2buc_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
49 51 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-5.7220 17.7240 4.1630 F 0 0 0 0 0
|
| 6 |
+
-7.0390 17.9280 4.0130 C 0 0 0 0 0
|
| 7 |
+
-7.8220 16.9170 3.4580 C 0 0 0 0 0
|
| 8 |
+
-9.1930 17.1080 3.2950 C 0 0 0 0 0
|
| 9 |
+
-9.7750 18.3100 3.6910 C 0 0 0 0 0
|
| 10 |
+
-8.9910 19.3190 4.2500 C 0 0 0 0 0
|
| 11 |
+
-7.6180 19.1290 4.4140 C 0 0 0 0 0
|
| 12 |
+
-6.7670 20.2270 5.0190 C 0 0 0 0 0
|
| 13 |
+
-7.1360 20.4440 6.4910 C 0 0 0 0 0
|
| 14 |
+
-6.7370 19.2730 7.2430 N 0 3 0 0 0
|
| 15 |
+
-6.4380 21.6700 7.0810 C 0 0 0 0 0
|
| 16 |
+
-6.9540 23.0040 6.5600 C 0 0 0 0 0
|
| 17 |
+
-7.8810 23.0490 5.7640 O 0 0 0 0 0
|
| 18 |
+
-6.3070 24.1030 6.9740 N 0 0 0 0 0
|
| 19 |
+
-5.2060 24.1090 7.9400 C 0 0 0 0 0
|
| 20 |
+
-5.5520 25.0590 9.0600 C 0 0 0 0 0
|
| 21 |
+
-5.4210 24.7070 10.4030 C 0 0 0 0 0
|
| 22 |
+
-5.7580 25.6400 11.3870 C 0 0 0 0 0
|
| 23 |
+
-6.2250 26.9050 11.0200 C 0 0 0 0 0
|
| 24 |
+
-6.0160 26.3110 8.6970 C 0 0 0 0 0
|
| 25 |
+
-6.3500 27.2500 9.6720 C 0 0 0 0 0
|
| 26 |
+
-6.1350 26.6250 7.2210 C 0 0 0 0 0
|
| 27 |
+
-6.6770 25.4280 6.4170 C 0 0 0 0 0
|
| 28 |
+
-6.2100 25.5660 4.9930 C 0 0 0 0 0
|
| 29 |
+
-6.9920 25.9950 4.1640 O 0 0 0 0 0
|
| 30 |
+
-4.9670 25.2160 4.6620 N 0 0 0 0 0
|
| 31 |
+
-7.3622 15.9774 3.1516 H 0 0 0 0 0
|
| 32 |
+
-9.8073 16.3200 2.8594 H 0 0 0 0 0
|
| 33 |
+
-10.8467 18.4625 3.5636 H 0 0 0 0 0
|
| 34 |
+
-9.4512 20.2574 4.5593 H 0 0 0 0 0
|
| 35 |
+
-6.9413 21.1526 4.4704 H 0 0 0 0 0
|
| 36 |
+
-5.7182 19.9370 4.9562 H 0 0 0 0 0
|
| 37 |
+
-8.2118 20.6084 6.5518 H 0 0 0 0 0
|
| 38 |
+
-6.9768 19.4035 8.2258 H 0 0 0 0 0
|
| 39 |
+
-7.2242 18.4542 6.8788 H 0 0 0 0 0
|
| 40 |
+
-5.7299 19.1391 7.1524 H 0 0 0 0 0
|
| 41 |
+
-5.3868 21.6037 6.8004 H 0 0 0 0 0
|
| 42 |
+
-6.6222 21.6550 8.1552 H 0 0 0 0 0
|
| 43 |
+
-4.2862 24.4308 7.4517 H 0 0 0 0 0
|
| 44 |
+
-5.0566 23.1053 8.3380 H 0 0 0 0 0
|
| 45 |
+
-5.0604 23.7168 10.6815 H 0 0 0 0 0
|
| 46 |
+
-5.6566 25.3812 12.4410 H 0 0 0 0 0
|
| 47 |
+
-6.4936 27.6274 11.7908 H 0 0 0 0 0
|
| 48 |
+
-6.7041 28.2405 9.3862 H 0 0 0 0 0
|
| 49 |
+
-5.1416 26.8670 6.8433 H 0 0 0 0 0
|
| 50 |
+
-6.8306 27.4561 7.1048 H 0 0 0 0 0
|
| 51 |
+
-7.7651 25.4567 6.4755 H 0 0 0 0 0
|
| 52 |
+
-4.6523 25.3050 3.6959 H 0 0 0 0 0
|
| 53 |
+
-4.3307 24.8592 5.3749 H 0 0 0 0 0
|
| 54 |
+
1 2 1 0 0 0
|
| 55 |
+
2 3 4 0 0 0
|
| 56 |
+
2 7 4 0 0 0
|
| 57 |
+
3 4 4 0 0 0
|
| 58 |
+
4 5 4 0 0 0
|
| 59 |
+
5 6 4 0 0 0
|
| 60 |
+
6 7 4 0 0 0
|
| 61 |
+
7 8 1 0 0 0
|
| 62 |
+
8 9 1 0 0 0
|
| 63 |
+
9 10 1 0 0 0
|
| 64 |
+
9 11 1 0 0 0
|
| 65 |
+
11 12 1 0 0 0
|
| 66 |
+
12 13 2 0 0 0
|
| 67 |
+
12 14 1 0 0 0
|
| 68 |
+
14 15 1 0 0 0
|
| 69 |
+
14 23 1 0 0 0
|
| 70 |
+
15 16 1 0 0 0
|
| 71 |
+
16 17 4 0 0 0
|
| 72 |
+
16 20 4 0 0 0
|
| 73 |
+
17 18 4 0 0 0
|
| 74 |
+
18 19 4 0 0 0
|
| 75 |
+
19 21 4 0 0 0
|
| 76 |
+
20 21 4 0 0 0
|
| 77 |
+
20 22 1 0 0 0
|
| 78 |
+
22 23 1 0 0 0
|
| 79 |
+
23 24 1 0 0 0
|
| 80 |
+
24 25 2 0 0 0
|
| 81 |
+
24 26 1 0 0 0
|
| 82 |
+
3 27 1 0 0 0
|
| 83 |
+
4 28 1 0 0 0
|
| 84 |
+
5 29 1 0 0 0
|
| 85 |
+
6 30 1 0 0 0
|
| 86 |
+
8 31 1 0 0 0
|
| 87 |
+
8 32 1 0 0 0
|
| 88 |
+
9 33 1 0 0 0
|
| 89 |
+
10 34 1 0 0 0
|
| 90 |
+
10 35 1 0 0 0
|
| 91 |
+
10 36 1 0 0 0
|
| 92 |
+
11 37 1 0 0 0
|
| 93 |
+
11 38 1 0 0 0
|
| 94 |
+
15 39 1 0 0 0
|
| 95 |
+
15 40 1 0 0 0
|
| 96 |
+
17 41 1 0 0 0
|
| 97 |
+
18 42 1 0 0 0
|
| 98 |
+
19 43 1 0 0 0
|
| 99 |
+
21 44 1 0 0 0
|
| 100 |
+
22 45 1 0 0 0
|
| 101 |
+
22 46 1 0 0 0
|
| 102 |
+
23 47 1 0 0 0
|
| 103 |
+
26 48 1 0 0 0
|
| 104 |
+
26 49 1 0 0 0
|
| 105 |
+
M END
|
| 106 |
+
$$$$
|
2buc/2buc_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2buc/2buc_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2f70/2f70_ligand.mol2
ADDED
|
@@ -0,0 +1,107 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:52 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2f70_ligand
|
| 7 |
+
45 46 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 O7 -20.7290 49.8970 49.0850 O.co2 1 UN6 -0.4630
|
| 14 |
+
2 S1 -20.5930 49.3700 47.7150 S.o2 1 UN6 -0.0947
|
| 15 |
+
3 O5 -21.6840 49.8030 46.8180 O.co2 1 UN6 -0.4630
|
| 16 |
+
4 O6 -19.4170 50.0460 47.1420 O.co2 1 UN6 -0.4630
|
| 17 |
+
5 N1 -20.4840 47.7680 47.6600 N.am 1 UN6 -0.2221
|
| 18 |
+
6 C5 -19.5450 47.0300 48.3060 C.ar 1 UN6 0.0527
|
| 19 |
+
7 C4 -19.2520 45.7920 47.7420 C.ar 1 UN6 -0.0525
|
| 20 |
+
8 C1 -18.3110 44.9450 48.3160 C.ar 1 UN6 -0.0842
|
| 21 |
+
9 C2 -18.9360 47.4710 49.4910 C.ar 1 UN6 -0.0431
|
| 22 |
+
10 C6 -17.9910 46.6420 50.1150 C.ar 1 UN6 -0.0372
|
| 23 |
+
11 C3 -17.7270 45.4190 49.5010 C.ar 1 UN6 -0.0757
|
| 24 |
+
12 C7 -17.3150 47.0880 51.4030 C.3 1 UN6 0.0607
|
| 25 |
+
13 N2 -15.8630 47.1960 51.2690 N.am 1 UN6 -0.2758
|
| 26 |
+
14 C8 -15.0080 46.2830 51.7430 C.2 1 UN6 0.1798
|
| 27 |
+
15 O1 -15.3940 45.2730 52.3370 O.2 1 UN6 -0.3967
|
| 28 |
+
16 C9 -13.5290 46.5180 51.4820 C.3 1 UN6 0.0467
|
| 29 |
+
17 C10 -13.0880 45.5270 50.3780 C.3 1 UN6 -0.0062
|
| 30 |
+
18 C11 -11.5900 45.7680 50.2520 C.ar 1 UN6 -0.0569
|
| 31 |
+
19 C14 -11.0980 46.7000 49.3410 C.ar 1 UN6 -0.0449
|
| 32 |
+
20 C15 -9.7350 46.9760 49.2220 C.ar 1 UN6 0.0526
|
| 33 |
+
21 N3 -9.2960 47.9050 48.3250 N.am 1 UN6 -0.2221
|
| 34 |
+
22 S2 -8.7890 47.6070 46.8320 S.o2 1 UN6 -0.0947
|
| 35 |
+
23 O4 -10.0170 47.0390 46.2150 O.co2 1 UN6 -0.4630
|
| 36 |
+
24 O3 -8.5110 48.9790 46.3740 O.co2 1 UN6 -0.4630
|
| 37 |
+
25 O2 -7.6920 46.6320 46.9610 O.co2 1 UN6 -0.4630
|
| 38 |
+
26 C12 -8.8510 46.3040 50.0680 C.ar 1 UN6 -0.0525
|
| 39 |
+
27 C16 -9.3050 45.3730 50.9920 C.ar 1 UN6 -0.0842
|
| 40 |
+
28 C13 -10.6770 45.1210 51.0820 C.ar 1 UN6 -0.0774
|
| 41 |
+
29 H1 -21.1586 47.2774 47.1084 H 1 UN6 0.2128
|
| 42 |
+
30 H2 -19.7665 45.4828 46.8394 H 1 UN6 0.0427
|
| 43 |
+
31 H3 -18.0474 43.9881 47.8801 H 1 UN6 0.0556
|
| 44 |
+
32 H4 -19.1910 48.4347 49.9167 H 1 UN6 0.0416
|
| 45 |
+
33 H5 -17.0026 44.7732 49.9840 H 1 UN6 0.0415
|
| 46 |
+
34 H6 -17.5422 46.3557 52.1918 H 1 UN6 0.0680
|
| 47 |
+
35 H7 -17.7163 48.0715 51.6890 H 1 UN6 0.0680
|
| 48 |
+
36 H8 -15.4892 47.9950 50.7979 H 1 UN6 0.1878
|
| 49 |
+
37 H9 -12.9521 46.3373 52.4010 H 1 UN6 0.0525
|
| 50 |
+
38 H10 -13.3669 47.5524 51.1447 H 1 UN6 0.0525
|
| 51 |
+
39 H11 -13.6010 45.7434 49.4293 H 1 UN6 0.0447
|
| 52 |
+
40 H12 -13.2941 44.4889 50.6779 H 1 UN6 0.0447
|
| 53 |
+
41 H13 -11.7972 47.2286 48.7032 H 1 UN6 0.0415
|
| 54 |
+
42 H14 -9.2895 48.8589 48.6252 H 1 UN6 0.2128
|
| 55 |
+
43 H15 -7.7894 46.5133 50.0021 H 1 UN6 0.0427
|
| 56 |
+
44 H16 -8.6061 44.8492 51.6341 H 1 UN6 0.0556
|
| 57 |
+
45 H17 -11.0383 44.4069 51.8132 H 1 UN6 0.0415
|
| 58 |
+
@<TRIPOS>BOND
|
| 59 |
+
1 1 2 ar
|
| 60 |
+
2 2 3 ar
|
| 61 |
+
3 2 4 ar
|
| 62 |
+
4 2 5 am
|
| 63 |
+
5 5 6 1
|
| 64 |
+
6 6 7 ar
|
| 65 |
+
7 6 9 ar
|
| 66 |
+
8 7 8 ar
|
| 67 |
+
9 8 11 ar
|
| 68 |
+
10 9 10 ar
|
| 69 |
+
11 10 11 ar
|
| 70 |
+
12 10 12 1
|
| 71 |
+
13 12 13 1
|
| 72 |
+
14 13 14 am
|
| 73 |
+
15 14 15 2
|
| 74 |
+
16 14 16 1
|
| 75 |
+
17 16 17 1
|
| 76 |
+
18 17 18 1
|
| 77 |
+
19 18 19 ar
|
| 78 |
+
20 18 28 ar
|
| 79 |
+
21 19 20 ar
|
| 80 |
+
22 20 21 1
|
| 81 |
+
23 20 26 ar
|
| 82 |
+
24 21 22 am
|
| 83 |
+
25 22 23 ar
|
| 84 |
+
26 22 24 ar
|
| 85 |
+
27 22 25 ar
|
| 86 |
+
28 26 27 ar
|
| 87 |
+
29 27 28 ar
|
| 88 |
+
30 5 29 1
|
| 89 |
+
31 7 30 1
|
| 90 |
+
32 8 31 1
|
| 91 |
+
33 9 32 1
|
| 92 |
+
34 11 33 1
|
| 93 |
+
35 12 34 1
|
| 94 |
+
36 12 35 1
|
| 95 |
+
37 13 36 1
|
| 96 |
+
38 16 37 1
|
| 97 |
+
39 16 38 1
|
| 98 |
+
40 17 39 1
|
| 99 |
+
41 17 40 1
|
| 100 |
+
42 19 41 1
|
| 101 |
+
43 21 42 1
|
| 102 |
+
44 26 43 1
|
| 103 |
+
45 27 44 1
|
| 104 |
+
46 28 45 1
|
| 105 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 106 |
+
1 UN6 1
|
| 107 |
+
|
2f70/2f70_ligand.sdf
ADDED
|
@@ -0,0 +1,101 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2f70_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
47 48 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-20.7290 49.8970 49.0850 O 0 0 0 0 0
|
| 6 |
+
-20.5930 49.3700 47.7150 S 0 0 0 0 0
|
| 7 |
+
-21.6840 49.8030 46.8180 O 0 0 0 0 0
|
| 8 |
+
-19.4170 50.0460 47.1420 O 0 0 0 0 0
|
| 9 |
+
-20.4840 47.7680 47.6600 N 0 0 0 0 0
|
| 10 |
+
-19.5450 47.0300 48.3060 C 0 0 0 0 0
|
| 11 |
+
-19.2520 45.7920 47.7420 C 0 0 0 0 0
|
| 12 |
+
-18.3110 44.9450 48.3160 C 0 0 0 0 0
|
| 13 |
+
-18.9360 47.4710 49.4910 C 0 0 0 0 0
|
| 14 |
+
-17.9910 46.6420 50.1150 C 0 0 0 0 0
|
| 15 |
+
-17.7270 45.4190 49.5010 C 0 0 0 0 0
|
| 16 |
+
-17.3150 47.0880 51.4030 C 0 0 0 0 0
|
| 17 |
+
-15.8630 47.1960 51.2690 N 0 0 0 0 0
|
| 18 |
+
-15.0080 46.2830 51.7430 C 0 0 0 0 0
|
| 19 |
+
-15.3940 45.2730 52.3370 O 0 0 0 0 0
|
| 20 |
+
-13.5290 46.5180 51.4820 C 0 0 0 0 0
|
| 21 |
+
-13.0880 45.5270 50.3780 C 0 0 0 0 0
|
| 22 |
+
-11.5900 45.7680 50.2520 C 0 0 0 0 0
|
| 23 |
+
-11.0980 46.7000 49.3410 C 0 0 0 0 0
|
| 24 |
+
-9.7350 46.9760 49.2220 C 0 0 0 0 0
|
| 25 |
+
-9.2960 47.9050 48.3250 N 0 0 0 0 0
|
| 26 |
+
-8.7890 47.6070 46.8320 S 0 0 0 0 0
|
| 27 |
+
-10.0170 47.0390 46.2150 O 0 0 0 0 0
|
| 28 |
+
-8.5110 48.9790 46.3740 O 0 0 0 0 0
|
| 29 |
+
-7.6920 46.6320 46.9610 O 0 0 0 0 0
|
| 30 |
+
-8.8510 46.3040 50.0680 C 0 0 0 0 0
|
| 31 |
+
-9.3050 45.3730 50.9920 C 0 0 0 0 0
|
| 32 |
+
-10.6770 45.1210 51.0820 C 0 0 0 0 0
|
| 33 |
+
-21.5443 49.4318 45.9438 H 0 0 0 0 0
|
| 34 |
+
-21.1721 47.2676 47.0974 H 0 0 0 0 0
|
| 35 |
+
-19.7693 45.4811 46.8344 H 0 0 0 0 0
|
| 36 |
+
-18.0460 43.9828 47.8777 H 0 0 0 0 0
|
| 37 |
+
-19.1924 48.4401 49.9191 H 0 0 0 0 0
|
| 38 |
+
-16.9986 44.7696 49.9867 H 0 0 0 0 0
|
| 39 |
+
-17.5262 46.3411 52.1682 H 0 0 0 0 0
|
| 40 |
+
-17.7019 48.0740 51.6604 H 0 0 0 0 0
|
| 41 |
+
-15.4818 48.0110 50.7885 H 0 0 0 0 0
|
| 42 |
+
-12.9511 46.3566 52.3920 H 0 0 0 0 0
|
| 43 |
+
-13.3570 47.5458 51.1624 H 0 0 0 0 0
|
| 44 |
+
-13.6154 45.6906 49.4382 H 0 0 0 0 0
|
| 45 |
+
-13.3225 44.4929 50.6304 H 0 0 0 0 0
|
| 46 |
+
-11.8010 47.2315 48.6996 H 0 0 0 0 0
|
| 47 |
+
-9.2894 48.8779 48.6312 H 0 0 0 0 0
|
| 48 |
+
-10.1556 46.1475 46.5431 H 0 0 0 0 0
|
| 49 |
+
-7.7836 46.5145 50.0017 H 0 0 0 0 0
|
| 50 |
+
-8.6023 44.8463 51.6377 H 0 0 0 0 0
|
| 51 |
+
-11.0403 44.4030 51.8172 H 0 0 0 0 0
|
| 52 |
+
1 2 2 0 0 0
|
| 53 |
+
2 3 1 0 0 0
|
| 54 |
+
2 4 2 0 0 0
|
| 55 |
+
2 5 1 0 0 0
|
| 56 |
+
5 6 1 0 0 0
|
| 57 |
+
6 7 4 0 0 0
|
| 58 |
+
6 9 4 0 0 0
|
| 59 |
+
7 8 4 0 0 0
|
| 60 |
+
8 11 4 0 0 0
|
| 61 |
+
9 10 4 0 0 0
|
| 62 |
+
10 11 4 0 0 0
|
| 63 |
+
10 12 1 0 0 0
|
| 64 |
+
12 13 1 0 0 0
|
| 65 |
+
13 14 1 0 0 0
|
| 66 |
+
14 15 2 0 0 0
|
| 67 |
+
14 16 1 0 0 0
|
| 68 |
+
16 17 1 0 0 0
|
| 69 |
+
17 18 1 0 0 0
|
| 70 |
+
18 19 4 0 0 0
|
| 71 |
+
18 28 4 0 0 0
|
| 72 |
+
19 20 4 0 0 0
|
| 73 |
+
20 21 1 0 0 0
|
| 74 |
+
20 26 4 0 0 0
|
| 75 |
+
21 22 1 0 0 0
|
| 76 |
+
22 23 1 0 0 0
|
| 77 |
+
22 24 2 0 0 0
|
| 78 |
+
22 25 2 0 0 0
|
| 79 |
+
26 27 4 0 0 0
|
| 80 |
+
27 28 4 0 0 0
|
| 81 |
+
3 29 1 0 0 0
|
| 82 |
+
5 30 1 0 0 0
|
| 83 |
+
7 31 1 0 0 0
|
| 84 |
+
8 32 1 0 0 0
|
| 85 |
+
9 33 1 0 0 0
|
| 86 |
+
11 34 1 0 0 0
|
| 87 |
+
12 35 1 0 0 0
|
| 88 |
+
12 36 1 0 0 0
|
| 89 |
+
13 37 1 0 0 0
|
| 90 |
+
16 38 1 0 0 0
|
| 91 |
+
16 39 1 0 0 0
|
| 92 |
+
17 40 1 0 0 0
|
| 93 |
+
17 41 1 0 0 0
|
| 94 |
+
19 42 1 0 0 0
|
| 95 |
+
21 43 1 0 0 0
|
| 96 |
+
23 44 1 0 0 0
|
| 97 |
+
26 45 1 0 0 0
|
| 98 |
+
27 46 1 0 0 0
|
| 99 |
+
28 47 1 0 0 0
|
| 100 |
+
M END
|
| 101 |
+
$$$$
|
2f70/2f70_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2f70/2f70_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2iwu/2iwu_ligand.mol2
ADDED
|
@@ -0,0 +1,95 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:55 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2iwu_ligand
|
| 7 |
+
39 40 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 18.5050 -35.2070 -5.6720 C.2 1 NP5 0.2450
|
| 14 |
+
2 O10 19.7720 -35.6510 -6.2310 O.3 1 NP5 -0.2800
|
| 15 |
+
3 C2 18.5160 -34.2160 -4.5470 C.ar 1 NP5 0.0836
|
| 16 |
+
4 C3 17.6240 -33.1570 -4.5310 C.ar 1 NP5 0.0971
|
| 17 |
+
5 C4 17.6450 -32.2430 -3.4850 C.ar 1 NP5 -0.0045
|
| 18 |
+
6 C5 18.5660 -32.3810 -2.4560 C.ar 1 NP5 0.0932
|
| 19 |
+
7 C6 19.4600 -33.4420 -2.4810 C.ar 1 NP5 0.0655
|
| 20 |
+
8 C7 19.4410 -34.3540 -3.5240 C.ar 1 NP5 -0.0054
|
| 21 |
+
9 C8 20.4270 -35.4990 -3.5290 C.3 1 NP5 0.0540
|
| 22 |
+
10 C9 21.7940 -35.0650 -4.0150 C.2 1 NP5 0.1173
|
| 23 |
+
11 C10 22.2030 -33.6060 -4.0360 C.3 1 NP5 0.0247
|
| 24 |
+
12 C11 21.8840 -32.9170 -5.3650 C.3 1 NP5 -0.0304
|
| 25 |
+
13 C12 22.8080 -33.3430 -6.5040 C.3 1 NP5 -0.0343
|
| 26 |
+
14 C13 21.9820 -34.1990 -7.4310 C.2 1 NP5 -0.0984
|
| 27 |
+
15 C14 21.8780 -35.5020 -7.1880 C.2 1 NP5 -0.0962
|
| 28 |
+
16 C15 21.0330 -36.3710 -8.0850 C.3 1 NP5 -0.0086
|
| 29 |
+
17 C16 19.6300 -36.3030 -7.4940 C.3 1 NP5 0.0814
|
| 30 |
+
18 O1 17.4590 -35.6570 -6.1140 O.2 1 NP5 -0.3725
|
| 31 |
+
19 O3 16.7110 -33.0120 -5.5390 O.3 1 NP5 -0.3313
|
| 32 |
+
20 O4 18.5790 -31.4770 -1.4380 O.3 1 NP5 -0.3330
|
| 33 |
+
21 CL1 20.5350 -33.6270 -1.3060 Cl 1 NP5 -0.0932
|
| 34 |
+
22 O5 22.5860 -35.9180 -4.3840 O.2 1 NP5 -0.3883
|
| 35 |
+
23 H1 16.9400 -31.4197 -3.4725 H 1 NP5 0.0425
|
| 36 |
+
24 H2 20.0489 -36.2911 -4.1920 H 1 NP5 0.0663
|
| 37 |
+
25 H3 20.5215 -35.8914 -2.5057 H 1 NP5 0.0663
|
| 38 |
+
26 H4 23.2868 -33.5427 -3.8592 H 1 NP5 0.0497
|
| 39 |
+
27 H5 21.6688 -33.0801 -3.2310 H 1 NP5 0.0497
|
| 40 |
+
28 H6 21.9793 -31.8300 -5.2263 H 1 NP5 0.0310
|
| 41 |
+
29 H7 20.8488 -33.1616 -5.6453 H 1 NP5 0.0310
|
| 42 |
+
30 H8 23.6563 -33.9210 -6.1087 H 1 NP5 0.0390
|
| 43 |
+
31 H9 23.1843 -32.4584 -7.0386 H 1 NP5 0.0390
|
| 44 |
+
32 H10 21.4774 -33.7557 -8.2882 H 1 NP5 0.0450
|
| 45 |
+
33 H11 22.4030 -35.9416 -6.3412 H 1 NP5 0.0451
|
| 46 |
+
34 H12 21.4041 -37.4065 -8.0811 H 1 NP5 0.0414
|
| 47 |
+
35 H13 21.0378 -35.9836 -9.1145 H 1 NP5 0.0414
|
| 48 |
+
36 H14 18.9649 -35.7240 -8.1516 H 1 NP5 0.0631
|
| 49 |
+
37 H15 19.2216 -37.3154 -7.3589 H 1 NP5 0.0631
|
| 50 |
+
38 H16 16.8258 -33.7113 -6.1717 H 1 NP5 0.2508
|
| 51 |
+
39 H17 19.4281 -31.0521 -1.4041 H 1 NP5 0.2502
|
| 52 |
+
@<TRIPOS>BOND
|
| 53 |
+
1 1 2 1
|
| 54 |
+
2 1 3 1
|
| 55 |
+
3 1 18 2
|
| 56 |
+
4 2 17 1
|
| 57 |
+
5 3 4 ar
|
| 58 |
+
6 3 8 ar
|
| 59 |
+
7 4 5 ar
|
| 60 |
+
8 4 19 1
|
| 61 |
+
9 5 6 ar
|
| 62 |
+
10 6 7 ar
|
| 63 |
+
11 6 20 1
|
| 64 |
+
12 7 8 ar
|
| 65 |
+
13 7 21 1
|
| 66 |
+
14 8 9 1
|
| 67 |
+
15 9 10 1
|
| 68 |
+
16 10 11 1
|
| 69 |
+
17 10 22 2
|
| 70 |
+
18 11 12 1
|
| 71 |
+
19 12 13 1
|
| 72 |
+
20 13 14 1
|
| 73 |
+
21 14 15 2
|
| 74 |
+
22 15 16 1
|
| 75 |
+
23 16 17 1
|
| 76 |
+
24 5 23 1
|
| 77 |
+
25 9 24 1
|
| 78 |
+
26 9 25 1
|
| 79 |
+
27 11 26 1
|
| 80 |
+
28 11 27 1
|
| 81 |
+
29 12 28 1
|
| 82 |
+
30 12 29 1
|
| 83 |
+
31 13 30 1
|
| 84 |
+
32 13 31 1
|
| 85 |
+
33 14 32 1
|
| 86 |
+
34 15 33 1
|
| 87 |
+
35 16 34 1
|
| 88 |
+
36 16 35 1
|
| 89 |
+
37 17 36 1
|
| 90 |
+
38 17 37 1
|
| 91 |
+
39 19 38 1
|
| 92 |
+
40 20 39 1
|
| 93 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 94 |
+
1 NP5 1
|
| 95 |
+
|
2iwu/2iwu_ligand.sdf
ADDED
|
@@ -0,0 +1,85 @@
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|
|
|
| 1 |
+
2iwu_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
39 40 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
18.5050 -35.2070 -5.6720 C 0 0 0 0 0
|
| 6 |
+
19.7720 -35.6510 -6.2310 O 0 0 0 0 0
|
| 7 |
+
18.5160 -34.2160 -4.5470 C 0 0 0 0 0
|
| 8 |
+
17.6240 -33.1570 -4.5310 C 0 0 0 0 0
|
| 9 |
+
17.6450 -32.2430 -3.4850 C 0 0 0 0 0
|
| 10 |
+
18.5660 -32.3810 -2.4560 C 0 0 0 0 0
|
| 11 |
+
19.4600 -33.4420 -2.4810 C 0 0 0 0 0
|
| 12 |
+
19.4410 -34.3540 -3.5240 C 0 0 0 0 0
|
| 13 |
+
20.4270 -35.4990 -3.5290 C 0 0 0 0 0
|
| 14 |
+
21.7940 -35.0650 -4.0150 C 0 0 0 0 0
|
| 15 |
+
22.2030 -33.6060 -4.0360 C 0 0 0 0 0
|
| 16 |
+
21.8840 -32.9170 -5.3650 C 0 0 0 0 0
|
| 17 |
+
22.8080 -33.3430 -6.5040 C 0 0 0 0 0
|
| 18 |
+
21.9820 -34.1990 -7.4310 C 0 0 0 0 0
|
| 19 |
+
21.8780 -35.5020 -7.1880 C 0 0 0 0 0
|
| 20 |
+
21.0330 -36.3710 -8.0850 C 0 0 0 0 0
|
| 21 |
+
19.6300 -36.3030 -7.4940 C 0 0 0 0 0
|
| 22 |
+
17.4590 -35.6570 -6.1140 O 0 0 0 0 0
|
| 23 |
+
16.7110 -33.0120 -5.5390 O 0 0 0 0 0
|
| 24 |
+
18.5790 -31.4770 -1.4380 O 0 0 0 0 0
|
| 25 |
+
20.5350 -33.6270 -1.3060 Cl 0 0 0 0 0
|
| 26 |
+
22.5860 -35.9180 -4.3840 O 0 0 0 0 0
|
| 27 |
+
16.9361 -31.4151 -3.4724 H 0 0 0 0 0
|
| 28 |
+
20.0530 -36.2691 -4.2037 H 0 0 0 0 0
|
| 29 |
+
20.5283 -35.8672 -2.5081 H 0 0 0 0 0
|
| 30 |
+
23.2820 -33.5606 -3.8880 H 0 0 0 0 0
|
| 31 |
+
21.6454 -33.0927 -3.2526 H 0 0 0 0 0
|
| 32 |
+
22.0138 -31.8446 -5.2194 H 0 0 0 0 0
|
| 33 |
+
20.8676 -33.1947 -5.6442 H 0 0 0 0 0
|
| 34 |
+
23.6658 -33.8971 -6.1231 H 0 0 0 0 0
|
| 35 |
+
23.2066 -32.4742 -7.0278 H 0 0 0 0 0
|
| 36 |
+
21.4769 -33.7553 -8.2890 H 0 0 0 0 0
|
| 37 |
+
22.4035 -35.9420 -6.3405 H 0 0 0 0 0
|
| 38 |
+
21.4058 -37.3946 -8.1229 H 0 0 0 0 0
|
| 39 |
+
21.0529 -36.0242 -9.1182 H 0 0 0 0 0
|
| 40 |
+
18.9498 -35.7574 -8.1481 H 0 0 0 0 0
|
| 41 |
+
19.1983 -37.2975 -7.3810 H 0 0 0 0 0
|
| 42 |
+
16.1748 -32.2330 -5.3740 H 0 0 0 0 0
|
| 43 |
+
19.2686 -31.7111 -0.8124 H 0 0 0 0 0
|
| 44 |
+
1 2 1 0 0 0
|
| 45 |
+
1 3 1 0 0 0
|
| 46 |
+
1 18 2 0 0 0
|
| 47 |
+
2 17 1 0 0 0
|
| 48 |
+
3 4 4 0 0 0
|
| 49 |
+
3 8 4 0 0 0
|
| 50 |
+
4 5 4 0 0 0
|
| 51 |
+
4 19 1 0 0 0
|
| 52 |
+
5 6 4 0 0 0
|
| 53 |
+
6 7 4 0 0 0
|
| 54 |
+
6 20 1 0 0 0
|
| 55 |
+
7 8 4 0 0 0
|
| 56 |
+
7 21 1 0 0 0
|
| 57 |
+
8 9 1 0 0 0
|
| 58 |
+
9 10 1 0 0 0
|
| 59 |
+
10 11 1 0 0 0
|
| 60 |
+
10 22 2 0 0 0
|
| 61 |
+
11 12 1 0 0 0
|
| 62 |
+
12 13 1 0 0 0
|
| 63 |
+
13 14 1 0 0 0
|
| 64 |
+
14 15 2 0 0 0
|
| 65 |
+
15 16 1 0 0 0
|
| 66 |
+
16 17 1 0 0 0
|
| 67 |
+
5 23 1 0 0 0
|
| 68 |
+
9 24 1 0 0 0
|
| 69 |
+
9 25 1 0 0 0
|
| 70 |
+
11 26 1 0 0 0
|
| 71 |
+
11 27 1 0 0 0
|
| 72 |
+
12 28 1 0 0 0
|
| 73 |
+
12 29 1 0 0 0
|
| 74 |
+
13 30 1 0 0 0
|
| 75 |
+
13 31 1 0 0 0
|
| 76 |
+
14 32 1 0 0 0
|
| 77 |
+
15 33 1 0 0 0
|
| 78 |
+
16 34 1 0 0 0
|
| 79 |
+
16 35 1 0 0 0
|
| 80 |
+
17 36 1 0 0 0
|
| 81 |
+
17 37 1 0 0 0
|
| 82 |
+
19 38 1 0 0 0
|
| 83 |
+
20 39 1 0 0 0
|
| 84 |
+
M END
|
| 85 |
+
$$$$
|