Add batch 185
Browse filesThis view is limited to 50 files because it contains too many changes. See raw diff
- 1bky/1bky_ligand.mol2 +48 -0
- 1bky/1bky_ligand.sdf +38 -0
- 1bky/1bky_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1bky/1bky_protein_processed_fix.pdb +0 -0
- 1elb/1elb_ligand.mol2 +154 -0
- 1elb/1elb_ligand.sdf +144 -0
- 1elb/1elb_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1elb/1elb_protein_processed_fix.pdb +0 -0
- 1fkw/1fkw_ligand.mol2 +78 -0
- 1fkw/1fkw_ligand.sdf +68 -0
- 1fkw/1fkw_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1fkw/1fkw_protein_processed_fix.pdb +0 -0
- 1fo2/1fo2_ligand.mol2 +66 -0
- 1fo2/1fo2_ligand.sdf +56 -0
- 1fo2/1fo2_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1fo2/1fo2_protein_processed_fix.pdb +0 -0
- 1jmi/1jmi_ligand.mol2 +79 -0
- 1jmi/1jmi_ligand.sdf +73 -0
- 1jmi/1jmi_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1jmi/1jmi_protein_processed_fix.pdb +0 -0
- 1o86/1o86_ligand.mol2 +137 -0
- 1o86/1o86_ligand.sdf +131 -0
- 1o86/1o86_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1o86/1o86_protein_processed_fix.pdb +0 -0
- 2cnh/2cnh_ligand.mol2 +155 -0
- 2cnh/2cnh_ligand.sdf +143 -0
- 2cnh/2cnh_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2cnh/2cnh_protein_processed_fix.pdb +0 -0
- 2dq7/2dq7_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2dq7/2dq7_protein_processed_fix.pdb +0 -0
- 2fah/2fah_ligand.mol2 +33 -0
- 2fah/2fah_ligand.sdf +27 -0
- 2fah/2fah_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2fah/2fah_protein_processed_fix.pdb +0 -0
- 2o1v/2o1v_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2o1v/2o1v_protein_processed_fix.pdb +0 -0
- 2pqc/2pqc_ligand.mol2 +86 -0
- 2pqc/2pqc_ligand.sdf +88 -0
- 2pqc/2pqc_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2pqc/2pqc_protein_processed_fix.pdb +0 -0
- 2qaf/2qaf_ligand.mol2 +81 -0
- 2qaf/2qaf_ligand.sdf +75 -0
- 2qaf/2qaf_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2qaf/2qaf_protein_processed_fix.pdb +0 -0
- 2qnp/2qnp_ligand.mol2 +162 -0
- 2qnp/2qnp_ligand.sdf +152 -0
- 2qnp/2qnp_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2qnp/2qnp_protein_processed_fix.pdb +0 -0
- 2r3t/2r3t_ligand.mol2 +178 -0
- 2r3t/2r3t_ligand.sdf +168 -0
1bky/1bky_ligand.mol2
ADDED
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###
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### Created by X-TOOL on Mon Sep 10 21:12:47 2018
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###
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@<TRIPOS>MOLECULE
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1bky_ligand
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16 16 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 N3 18.4620 14.3930 19.9330 N.2 1 1MC -0.2775
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2 C4 18.5980 13.0500 19.9160 C.2 1 1MC 0.0850
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| 15 |
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3 N1 16.7750 14.4510 21.6720 N.am 1 1MC -0.1982
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| 16 |
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4 CN1 15.8510 15.1680 22.5430 C.3 1 1MC 0.0610
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| 17 |
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5 C2 17.5970 14.9970 20.7610 C.2 1 1MC 0.2487
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| 18 |
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6 O2 17.5310 16.3820 20.6740 O.2 1 1MC -0.4067
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| 19 |
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7 N4 19.4340 12.4620 19.0680 N.pl3 1 1MC -0.3156
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8 C5 17.7940 12.3450 20.8290 C.2 1 1MC 0.0082
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9 C6 16.9210 13.1190 21.6630 C.2 1 1MC 0.0764
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10 H1 15.3144 14.4490 23.1794 H 1 1MC 0.0607
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11 H2 15.1279 15.7262 21.9303 H 1 1MC 0.0607
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12 H3 16.4137 15.8695 23.1764 H 1 1MC 0.0607
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13 H4 19.5282 11.4363 19.0655 H 1 1MC 0.1833
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14 H5 19.9882 13.0317 18.4128 H 1 1MC 0.1833
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15 H6 17.8325 11.2590 20.8997 H 1 1MC 0.0373
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16 H7 16.3073 12.5611 22.3688 H 1 1MC 0.1327
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@<TRIPOS>BOND
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1 5 1 1
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2 1 2 2
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3 2 8 1
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4 2 7 1
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5 8 9 2
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6 9 3 am
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7 3 5 am
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8 3 4 1
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9 5 6 2
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10 4 10 1
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11 4 11 1
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12 4 12 1
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13 7 13 1
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14 7 14 1
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15 8 15 1
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16 9 16 1
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@<TRIPOS>SUBSTRUCTURE
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1 1MC 1
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1bky/1bky_ligand.sdf
ADDED
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1bky_ligand
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-I-interpret-
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16 16 0 0 0 0 0 0 0 0999 V2000
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18.4620 14.3930 19.9330 N 0 0 0 0 0
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| 6 |
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18.5980 13.0500 19.9160 C 0 0 0 0 0
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| 7 |
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16.7750 14.4510 21.6720 N 0 0 0 0 0
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| 8 |
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15.8510 15.1680 22.5430 C 0 0 0 0 0
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| 9 |
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17.5970 14.9970 20.7610 C 0 0 0 0 0
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17.5310 16.3820 20.6740 O 0 0 0 0 0
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19.4340 12.4620 19.0680 N 0 0 0 0 0
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| 12 |
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17.7940 12.3450 20.8290 C 0 0 0 0 0
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| 13 |
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16.9210 13.1190 21.6630 C 0 0 0 0 0
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| 14 |
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14.8326 14.8345 22.3434 H 0 0 0 0 0
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16.1035 14.9654 23.5838 H 0 0 0 0 0
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15.9286 16.2381 22.3506 H 0 0 0 0 0
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19.9828 13.0261 18.4192 H 0 0 0 0 0
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| 18 |
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19.5273 11.4463 19.0655 H 0 0 0 0 0
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17.8325 11.2580 20.8998 H 0 0 0 0 0
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16.3068 12.5606 22.3694 H 0 0 0 0 0
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5 1 1 0 0 0
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1 2 2 0 0 0
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2 8 1 0 0 0
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2 7 1 0 0 0
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8 9 2 0 0 0
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9 3 1 0 0 0
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3 5 1 0 0 0
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3 4 1 0 0 0
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5 6 2 0 0 0
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4 10 1 0 0 0
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4 11 1 0 0 0
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4 12 1 0 0 0
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7 13 1 0 0 0
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7 14 1 0 0 0
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8 15 1 0 0 0
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9 16 1 0 0 0
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M END
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$$$$
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1bky/1bky_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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1bky/1bky_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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1elb/1elb_ligand.mol2
ADDED
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###
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### Created by X-TOOL on Mon Sep 10 21:12:45 2018
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###
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@<TRIPOS>MOLECULE
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1elb_ligand
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69 69 1 0 0
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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
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| 13 |
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1 C 43.2350 20.8140 35.7780 C.2 1 0Z4 0.3031
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| 14 |
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2 O 42.9080 19.9720 34.9160 O.2 1 0Z4 -0.3349
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| 15 |
+
3 CT 44.0100 22.1540 35.4490 C.3 1 0Z4 0.4751
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| 16 |
+
4 F1 45.1590 22.3250 36.0450 F 1 0Z4 -0.1699
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| 17 |
+
5 F2 44.2650 22.4010 34.1750 F 1 0Z4 -0.1699
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| 18 |
+
6 F3 43.2850 23.1710 35.8590 F 1 0Z4 -0.1699
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| 19 |
+
7 N 43.0130 20.5400 37.0850 N.am 1 0Z4 -0.2576
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| 20 |
+
8 CA 42.0630 19.5230 37.5010 C.3 1 0Z4 0.1313
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| 21 |
+
9 C 41.0600 20.3810 38.2600 C.2 1 0Z4 0.2041
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| 22 |
+
10 O 40.6280 20.0570 39.3690 O.2 1 0Z4 -0.3944
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| 23 |
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11 CB 42.6420 18.4860 38.4520 C.3 1 0Z4 -0.0121
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| 24 |
+
12 CG 42.4980 17.0670 37.9460 C.3 1 0Z4 -0.0440
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| 25 |
+
13 CD 41.0750 16.5680 38.1170 C.3 1 0Z4 -0.0124
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| 26 |
+
14 CE 40.9830 15.0620 37.8910 C.3 1 0Z4 -0.0354
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| 27 |
+
15 NZ 39.6060 14.6180 38.0590 N.4 1 0Z4 0.2185
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| 28 |
+
16 N 40.7660 21.5380 37.6270 N.am 1 0Z4 -0.2632
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| 29 |
+
17 CA 39.7140 22.4420 38.0170 C.3 1 0Z4 0.1366
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| 30 |
+
18 C 38.5900 21.6150 37.3970 C.2 1 0Z4 0.2275
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| 31 |
+
19 O 38.1910 21.7400 36.2420 O.2 1 0Z4 -0.3832
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| 32 |
+
20 CB 39.9830 23.8480 37.3740 C.3 1 0Z4 -0.0096
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| 33 |
+
21 CG 41.0410 24.8200 37.9770 C.3 1 0Z4 -0.0425
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| 34 |
+
22 CD1 40.4360 26.1060 38.4180 C.3 1 0Z4 -0.0625
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| 35 |
+
23 CD2 41.4610 24.4040 39.3330 C.3 1 0Z4 -0.0625
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| 36 |
+
24 N1 38.0760 20.8720 38.3950 N.am 1 0Z4 -0.2359
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| 37 |
+
25 C1 37.5070 19.6690 38.1880 C.ar 1 0Z4 0.0597
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| 38 |
+
26 C2 36.7500 19.3150 37.0760 C.ar 1 0Z4 -0.0473
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| 39 |
+
27 C3 36.3940 17.9830 36.8960 C.ar 1 0Z4 -0.0730
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| 40 |
+
28 C4 36.7790 17.0180 37.8240 C.ar 1 0Z4 -0.0550
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| 41 |
+
29 C5 37.5040 17.3890 38.9220 C.ar 1 0Z4 -0.0730
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| 42 |
+
30 C6 37.8600 18.6990 39.0980 C.ar 1 0Z4 -0.0473
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| 43 |
+
31 C1' 36.4700 15.5280 37.6480 C.3 1 0Z4 -0.0199
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| 44 |
+
32 C2' 36.6970 15.1050 36.1960 C.3 1 0Z4 -0.0548
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| 45 |
+
33 C3' 35.0870 15.2850 38.2240 C.3 1 0Z4 -0.0548
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| 46 |
+
34 H1 43.5160 21.0509 37.7821 H 1 0Z4 0.1891
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| 47 |
+
35 H2 41.6121 19.0187 36.6336 H 1 0Z4 0.0802
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| 48 |
+
36 H3 42.1211 18.5674 39.4174 H 1 0Z4 0.0313
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| 49 |
+
37 H4 43.7117 18.6999 38.5933 H 1 0Z4 0.0313
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| 50 |
+
38 H5 43.1784 16.4131 38.5113 H 1 0Z4 0.0269
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| 51 |
+
39 H6 42.7633 17.0374 36.8789 H 1 0Z4 0.0269
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| 52 |
+
40 H7 40.4265 17.0793 37.3903 H 1 0Z4 0.0317
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| 53 |
+
41 H8 40.7350 16.7983 39.1375 H 1 0Z4 0.0317
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| 54 |
+
42 H9 41.6244 14.5442 38.6193 H 1 0Z4 0.0813
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| 55 |
+
43 H10 41.3206 14.8250 36.8713 H 1 0Z4 0.0813
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| 56 |
+
44 H11 39.5531 13.6227 37.9083 H 1 0Z4 0.1994
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| 57 |
+
45 H12 39.0167 15.0906 37.3916 H 1 0Z4 0.1994
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| 58 |
+
46 H13 39.2952 14.8332 38.9934 H 1 0Z4 0.1994
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| 59 |
+
47 H14 41.3182 21.7846 36.8306 H 1 0Z4 0.1884
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| 60 |
+
48 H15 39.5999 22.5497 39.1057 H 1 0Z4 0.0805
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| 61 |
+
49 H16 39.0232 24.3853 37.3854 H 1 0Z4 0.0315
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| 62 |
+
50 H17 40.2870 23.6624 36.3333 H 1 0Z4 0.0315
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| 63 |
+
51 H18 41.8801 24.9483 37.2774 H 1 0Z4 0.0298
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| 64 |
+
52 H19 41.2195 26.7559 38.8347 H 1 0Z4 0.0232
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| 65 |
+
53 H20 39.6756 25.9086 39.1879 H 1 0Z4 0.0232
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| 66 |
+
54 H21 39.9658 26.6042 37.5574 H 1 0Z4 0.0232
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| 67 |
+
55 H22 41.9627 23.4266 39.2777 H 1 0Z4 0.0232
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| 68 |
+
56 H23 40.5770 24.3261 39.9829 H 1 0Z4 0.0232
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| 69 |
+
57 H24 42.1557 25.1498 39.7467 H 1 0Z4 0.0232
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| 70 |
+
58 H25 38.1184 21.2280 39.3285 H 1 0Z4 0.2234
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| 71 |
+
59 H26 36.4417 20.0676 36.3593 H 1 0Z4 0.0487
|
| 72 |
+
60 H27 35.8130 17.6936 36.0278 H 1 0Z4 0.0520
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| 73 |
+
61 H28 37.7972 16.6451 39.6539 H 1 0Z4 0.0520
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| 74 |
+
62 H29 38.4332 18.9787 39.9745 H 1 0Z4 0.0487
|
| 75 |
+
63 H30 37.1810 14.9506 38.2572 H 1 0Z4 0.0428
|
| 76 |
+
64 H31 36.4711 14.0340 36.0865 H 1 0Z4 0.0251
|
| 77 |
+
65 H32 37.7460 15.2885 35.9203 H 1 0Z4 0.0251
|
| 78 |
+
66 H33 36.0372 15.6881 35.5368 H 1 0Z4 0.0251
|
| 79 |
+
67 H34 35.0583 15.6317 39.2675 H 1 0Z4 0.0251
|
| 80 |
+
68 H35 34.8588 14.2095 38.1886 H 1 0Z4 0.0251
|
| 81 |
+
69 H36 34.3415 15.8377 37.6334 H 1 0Z4 0.0251
|
| 82 |
+
@<TRIPOS>BOND
|
| 83 |
+
1 1 3 1
|
| 84 |
+
2 1 2 2
|
| 85 |
+
3 3 6 1
|
| 86 |
+
4 3 5 1
|
| 87 |
+
5 3 4 1
|
| 88 |
+
6 9 8 1
|
| 89 |
+
7 8 11 1
|
| 90 |
+
8 8 7 1
|
| 91 |
+
9 11 12 1
|
| 92 |
+
10 12 13 1
|
| 93 |
+
11 13 14 1
|
| 94 |
+
12 14 15 1
|
| 95 |
+
13 9 10 2
|
| 96 |
+
14 18 17 1
|
| 97 |
+
15 17 20 1
|
| 98 |
+
16 17 16 1
|
| 99 |
+
17 20 21 1
|
| 100 |
+
18 21 23 1
|
| 101 |
+
19 21 22 1
|
| 102 |
+
20 18 19 2
|
| 103 |
+
21 24 25 1
|
| 104 |
+
22 25 30 ar
|
| 105 |
+
23 25 26 ar
|
| 106 |
+
24 26 27 ar
|
| 107 |
+
25 27 28 ar
|
| 108 |
+
26 28 31 1
|
| 109 |
+
27 29 28 ar
|
| 110 |
+
28 30 29 ar
|
| 111 |
+
29 31 33 1
|
| 112 |
+
30 31 32 1
|
| 113 |
+
31 16 9 am
|
| 114 |
+
32 7 1 am
|
| 115 |
+
33 18 24 am
|
| 116 |
+
34 7 34 1
|
| 117 |
+
35 8 35 1
|
| 118 |
+
36 11 36 1
|
| 119 |
+
37 11 37 1
|
| 120 |
+
38 12 38 1
|
| 121 |
+
39 12 39 1
|
| 122 |
+
40 13 40 1
|
| 123 |
+
41 13 41 1
|
| 124 |
+
42 14 42 1
|
| 125 |
+
43 14 43 1
|
| 126 |
+
44 15 44 1
|
| 127 |
+
45 15 45 1
|
| 128 |
+
46 15 46 1
|
| 129 |
+
47 16 47 1
|
| 130 |
+
48 17 48 1
|
| 131 |
+
49 20 49 1
|
| 132 |
+
50 20 50 1
|
| 133 |
+
51 21 51 1
|
| 134 |
+
52 22 52 1
|
| 135 |
+
53 22 53 1
|
| 136 |
+
54 22 54 1
|
| 137 |
+
55 23 55 1
|
| 138 |
+
56 23 56 1
|
| 139 |
+
57 23 57 1
|
| 140 |
+
58 24 58 1
|
| 141 |
+
59 26 59 1
|
| 142 |
+
60 27 60 1
|
| 143 |
+
61 29 61 1
|
| 144 |
+
62 30 62 1
|
| 145 |
+
63 31 63 1
|
| 146 |
+
64 32 64 1
|
| 147 |
+
65 32 65 1
|
| 148 |
+
66 32 66 1
|
| 149 |
+
67 33 67 1
|
| 150 |
+
68 33 68 1
|
| 151 |
+
69 33 69 1
|
| 152 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 153 |
+
1 0Z4 1
|
| 154 |
+
|
1elb/1elb_ligand.sdf
ADDED
|
@@ -0,0 +1,144 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1elb_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
69 69 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
43.2350 20.8140 35.7780 C 0 0 0 0 0
|
| 6 |
+
42.9080 19.9720 34.9160 O 0 0 0 0 0
|
| 7 |
+
44.0100 22.1540 35.4490 C 0 0 0 0 0
|
| 8 |
+
45.1590 22.3250 36.0450 F 0 0 0 0 0
|
| 9 |
+
44.2650 22.4010 34.1750 F 0 0 0 0 0
|
| 10 |
+
43.2850 23.1710 35.8590 F 0 0 0 0 0
|
| 11 |
+
43.0130 20.5400 37.0850 N 0 0 0 0 0
|
| 12 |
+
42.0630 19.5230 37.5010 C 0 0 0 0 0
|
| 13 |
+
41.0600 20.3810 38.2600 C 0 0 0 0 0
|
| 14 |
+
40.6280 20.0570 39.3690 O 0 0 0 0 0
|
| 15 |
+
42.6420 18.4860 38.4520 C 0 0 0 0 0
|
| 16 |
+
42.4980 17.0670 37.9460 C 0 0 0 0 0
|
| 17 |
+
41.0750 16.5680 38.1170 C 0 0 0 0 0
|
| 18 |
+
40.9830 15.0620 37.8910 C 0 0 0 0 0
|
| 19 |
+
39.6060 14.6180 38.0590 N 0 3 0 0 0
|
| 20 |
+
40.7660 21.5380 37.6270 N 0 0 0 0 0
|
| 21 |
+
39.7140 22.4420 38.0170 C 0 0 0 0 0
|
| 22 |
+
38.5900 21.6150 37.3970 C 0 0 0 0 0
|
| 23 |
+
38.1910 21.7400 36.2420 O 0 0 0 0 0
|
| 24 |
+
39.9830 23.8480 37.3740 C 0 0 0 0 0
|
| 25 |
+
41.0410 24.8200 37.9770 C 0 0 0 0 0
|
| 26 |
+
40.4360 26.1060 38.4180 C 0 0 0 0 0
|
| 27 |
+
41.4610 24.4040 39.3330 C 0 0 0 0 0
|
| 28 |
+
38.0760 20.8720 38.3950 N 0 0 0 0 0
|
| 29 |
+
37.5070 19.6690 38.1880 C 0 0 0 0 0
|
| 30 |
+
36.7500 19.3150 37.0760 C 0 0 0 0 0
|
| 31 |
+
36.3940 17.9830 36.8960 C 0 0 0 0 0
|
| 32 |
+
36.7790 17.0180 37.8240 C 0 0 0 0 0
|
| 33 |
+
37.5040 17.3890 38.9220 C 0 0 0 0 0
|
| 34 |
+
37.8600 18.6990 39.0980 C 0 0 0 0 0
|
| 35 |
+
36.4700 15.5280 37.6480 C 0 0 0 0 0
|
| 36 |
+
36.6970 15.1050 36.1960 C 0 0 0 0 0
|
| 37 |
+
35.0870 15.2850 38.2240 C 0 0 0 0 0
|
| 38 |
+
43.5261 21.0612 37.7960 H 0 0 0 0 0
|
| 39 |
+
41.6860 18.9391 36.6613 H 0 0 0 0 0
|
| 40 |
+
42.0955 18.5585 39.3923 H 0 0 0 0 0
|
| 41 |
+
43.7070 18.6926 38.5574 H 0 0 0 0 0
|
| 42 |
+
43.1648 16.4229 38.5192 H 0 0 0 0 0
|
| 43 |
+
42.7495 17.0475 36.8856 H 0 0 0 0 0
|
| 44 |
+
40.4422 17.0676 37.3835 H 0 0 0 0 0
|
| 45 |
+
40.7515 16.7859 39.1348 H 0 0 0 0 0
|
| 46 |
+
41.6163 14.5506 38.6159 H 0 0 0 0 0
|
| 47 |
+
41.3144 14.8297 36.8789 H 0 0 0 0 0
|
| 48 |
+
39.5537 13.6109 37.9063 H 0 0 0 0 0
|
| 49 |
+
39.2926 14.8364 39.0048 H 0 0 0 0 0
|
| 50 |
+
39.0107 15.0969 37.3832 H 0 0 0 0 0
|
| 51 |
+
41.3293 21.7895 36.8147 H 0 0 0 0 0
|
| 52 |
+
39.5547 22.7048 39.0628 H 0 0 0 0 0
|
| 53 |
+
39.0385 24.3783 37.4957 H 0 0 0 0 0
|
| 54 |
+
40.3742 23.6143 36.3838 H 0 0 0 0 0
|
| 55 |
+
41.7996 24.8586 37.1953 H 0 0 0 0 0
|
| 56 |
+
39.9704 26.5986 37.5644 H 0 0 0 0 0
|
| 57 |
+
39.6827 25.9090 39.1808 H 0 0 0 0 0
|
| 58 |
+
41.2133 26.7491 38.8307 H 0 0 0 0 0
|
| 59 |
+
40.5933 24.3904 39.9926 H 0 0 0 0 0
|
| 60 |
+
41.8992 23.4071 39.2864 H 0 0 0 0 0
|
| 61 |
+
42.1989 25.1091 39.7157 H 0 0 0 0 0
|
| 62 |
+
38.1193 21.2351 39.3472 H 0 0 0 0 0
|
| 63 |
+
36.4400 20.0717 36.3553 H 0 0 0 0 0
|
| 64 |
+
35.8098 17.6920 36.0230 H 0 0 0 0 0
|
| 65 |
+
37.7989 16.6410 39.6580 H 0 0 0 0 0
|
| 66 |
+
38.4364 18.9803 39.9793 H 0 0 0 0 0
|
| 67 |
+
37.1499 14.8785 38.1994 H 0 0 0 0 0
|
| 68 |
+
36.0427 15.6835 35.5438 H 0 0 0 0 0
|
| 69 |
+
37.7367 15.2873 35.9241 H 0 0 0 0 0
|
| 70 |
+
36.4728 14.0437 36.0888 H 0 0 0 0 0
|
| 71 |
+
35.0818 15.5560 39.2797 H 0 0 0 0 0
|
| 72 |
+
34.3593 15.8939 37.6876 H 0 0 0 0 0
|
| 73 |
+
34.8302 14.2311 38.1169 H 0 0 0 0 0
|
| 74 |
+
1 3 1 0 0 0
|
| 75 |
+
1 2 2 0 0 0
|
| 76 |
+
3 6 1 0 0 0
|
| 77 |
+
3 5 1 0 0 0
|
| 78 |
+
3 4 1 0 0 0
|
| 79 |
+
9 8 1 0 0 0
|
| 80 |
+
8 11 1 0 0 0
|
| 81 |
+
8 7 1 0 0 0
|
| 82 |
+
11 12 1 0 0 0
|
| 83 |
+
12 13 1 0 0 0
|
| 84 |
+
13 14 1 0 0 0
|
| 85 |
+
14 15 1 0 0 0
|
| 86 |
+
9 10 2 0 0 0
|
| 87 |
+
18 17 1 0 0 0
|
| 88 |
+
17 20 1 0 0 0
|
| 89 |
+
17 16 1 0 0 0
|
| 90 |
+
20 21 1 0 0 0
|
| 91 |
+
21 23 1 0 0 0
|
| 92 |
+
21 22 1 0 0 0
|
| 93 |
+
18 19 2 0 0 0
|
| 94 |
+
24 25 1 0 0 0
|
| 95 |
+
25 30 4 0 0 0
|
| 96 |
+
25 26 4 0 0 0
|
| 97 |
+
26 27 4 0 0 0
|
| 98 |
+
27 28 4 0 0 0
|
| 99 |
+
28 31 1 0 0 0
|
| 100 |
+
29 28 4 0 0 0
|
| 101 |
+
30 29 4 0 0 0
|
| 102 |
+
31 33 1 0 0 0
|
| 103 |
+
31 32 1 0 0 0
|
| 104 |
+
16 9 1 0 0 0
|
| 105 |
+
7 1 1 0 0 0
|
| 106 |
+
18 24 1 0 0 0
|
| 107 |
+
7 34 1 0 0 0
|
| 108 |
+
8 35 1 0 0 0
|
| 109 |
+
11 36 1 0 0 0
|
| 110 |
+
11 37 1 0 0 0
|
| 111 |
+
12 38 1 0 0 0
|
| 112 |
+
12 39 1 0 0 0
|
| 113 |
+
13 40 1 0 0 0
|
| 114 |
+
13 41 1 0 0 0
|
| 115 |
+
14 42 1 0 0 0
|
| 116 |
+
14 43 1 0 0 0
|
| 117 |
+
15 44 1 0 0 0
|
| 118 |
+
15 45 1 0 0 0
|
| 119 |
+
15 46 1 0 0 0
|
| 120 |
+
16 47 1 0 0 0
|
| 121 |
+
17 48 1 0 0 0
|
| 122 |
+
20 49 1 0 0 0
|
| 123 |
+
20 50 1 0 0 0
|
| 124 |
+
21 51 1 0 0 0
|
| 125 |
+
22 52 1 0 0 0
|
| 126 |
+
22 53 1 0 0 0
|
| 127 |
+
22 54 1 0 0 0
|
| 128 |
+
23 55 1 0 0 0
|
| 129 |
+
23 56 1 0 0 0
|
| 130 |
+
23 57 1 0 0 0
|
| 131 |
+
24 58 1 0 0 0
|
| 132 |
+
26 59 1 0 0 0
|
| 133 |
+
27 60 1 0 0 0
|
| 134 |
+
29 61 1 0 0 0
|
| 135 |
+
30 62 1 0 0 0
|
| 136 |
+
31 63 1 0 0 0
|
| 137 |
+
32 64 1 0 0 0
|
| 138 |
+
32 65 1 0 0 0
|
| 139 |
+
32 66 1 0 0 0
|
| 140 |
+
33 67 1 0 0 0
|
| 141 |
+
33 68 1 0 0 0
|
| 142 |
+
33 69 1 0 0 0
|
| 143 |
+
M END
|
| 144 |
+
$$$$
|
1elb/1elb_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1elb/1elb_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1fkw/1fkw_ligand.mol2
ADDED
|
@@ -0,0 +1,78 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:45 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1fkw_ligand
|
| 7 |
+
30 32 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N1 1.4170 20.5820 39.0430 N.ar 1 PUR -0.2803
|
| 14 |
+
2 C2 2.4140 20.2810 39.8730 C.ar 1 PUR 0.0725
|
| 15 |
+
3 N3 3.5980 19.8370 39.4450 N.ar 1 PUR -0.2493
|
| 16 |
+
4 C4 3.8150 19.6690 38.1140 C.ar 1 PUR 0.1772
|
| 17 |
+
5 C5 2.8430 19.9510 37.2150 C.ar 1 PUR 0.0862
|
| 18 |
+
6 C6 1.5720 20.4330 37.6710 C.ar 1 PUR 0.0294
|
| 19 |
+
7 N7 3.3330 19.6990 35.9880 N.2 1 PUR -0.2894
|
| 20 |
+
8 C8 4.5840 19.2630 36.1240 C.2 1 PUR 0.1181
|
| 21 |
+
9 N9 4.8960 19.2380 37.4140 N.pl3 1 PUR -0.1845
|
| 22 |
+
10 C1' 6.1190 18.7400 37.9560 C.3 1 PUR 0.2022
|
| 23 |
+
11 C2' 6.5240 17.5220 37.1330 C.3 1 PUR 0.1386
|
| 24 |
+
12 O2' 6.7250 16.4000 37.9960 O.3 1 PUR -0.3836
|
| 25 |
+
13 C3' 7.7910 17.8350 36.2810 C.3 1 PUR 0.1146
|
| 26 |
+
14 O3' 8.7170 16.7430 36.3000 O.3 1 PUR -0.3864
|
| 27 |
+
15 C4' 8.2370 19.0170 37.2670 C.3 1 PUR 0.1135
|
| 28 |
+
16 O4' 7.1410 19.6880 37.7680 O.3 1 PUR -0.3367
|
| 29 |
+
17 C5' 9.2070 20.0290 36.5950 C.3 1 PUR 0.0730
|
| 30 |
+
18 O5' 8.6900 20.5750 35.3590 O.3 1 PUR -0.3924
|
| 31 |
+
19 H1 2.2579 20.4014 40.9389 H 1 PUR 0.1044
|
| 32 |
+
20 H2 0.7717 20.6694 36.9791 H 1 PUR 0.0898
|
| 33 |
+
21 H3 5.2447 18.9735 35.3082 H 1 PUR 0.1399
|
| 34 |
+
22 H4 6.0014 18.4886 39.0204 H 1 PUR 0.0997
|
| 35 |
+
23 H5 5.7021 17.2801 36.4431 H 1 PUR 0.0676
|
| 36 |
+
24 H6 6.9299 15.6331 37.4740 H 1 PUR 0.2101
|
| 37 |
+
25 H7 7.5837 18.1539 35.2489 H 1 PUR 0.0648
|
| 38 |
+
26 H8 8.7716 16.3909 37.1806 H 1 PUR 0.2100
|
| 39 |
+
27 H9 8.7688 18.5561 38.1125 H 1 PUR 0.0647
|
| 40 |
+
28 H10 10.1559 19.5153 36.3810 H 1 PUR 0.0584
|
| 41 |
+
29 H11 9.3885 20.8578 37.2950 H 1 PUR 0.0584
|
| 42 |
+
30 H12 7.8736 21.0291 35.5317 H 1 PUR 0.2095
|
| 43 |
+
@<TRIPOS>BOND
|
| 44 |
+
1 1 6 ar
|
| 45 |
+
2 1 2 ar
|
| 46 |
+
3 2 3 ar
|
| 47 |
+
4 3 4 ar
|
| 48 |
+
5 4 9 1
|
| 49 |
+
6 4 5 ar
|
| 50 |
+
7 5 7 1
|
| 51 |
+
8 5 6 ar
|
| 52 |
+
9 7 8 2
|
| 53 |
+
10 8 9 1
|
| 54 |
+
11 9 10 1
|
| 55 |
+
12 10 16 1
|
| 56 |
+
13 10 11 1
|
| 57 |
+
14 11 13 1
|
| 58 |
+
15 11 12 1
|
| 59 |
+
16 13 15 1
|
| 60 |
+
17 13 14 1
|
| 61 |
+
18 15 17 1
|
| 62 |
+
19 15 16 1
|
| 63 |
+
20 17 18 1
|
| 64 |
+
21 2 19 1
|
| 65 |
+
22 6 20 1
|
| 66 |
+
23 8 21 1
|
| 67 |
+
24 10 22 1
|
| 68 |
+
25 11 23 1
|
| 69 |
+
26 12 24 1
|
| 70 |
+
27 13 25 1
|
| 71 |
+
28 14 26 1
|
| 72 |
+
29 15 27 1
|
| 73 |
+
30 17 28 1
|
| 74 |
+
31 17 29 1
|
| 75 |
+
32 18 30 1
|
| 76 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 77 |
+
1 PUR 1
|
| 78 |
+
|
1fkw/1fkw_ligand.sdf
ADDED
|
@@ -0,0 +1,68 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1fkw_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
30 32 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
1.4170 20.5820 39.0430 N 0 0 0 0 0
|
| 6 |
+
2.4140 20.2810 39.8730 C 0 0 0 0 0
|
| 7 |
+
3.5980 19.8370 39.4450 N 0 0 0 0 0
|
| 8 |
+
3.8150 19.6690 38.1140 C 0 0 0 0 0
|
| 9 |
+
2.8430 19.9510 37.2150 C 0 0 0 0 0
|
| 10 |
+
1.5720 20.4330 37.6710 C 0 0 0 0 0
|
| 11 |
+
3.3330 19.6990 35.9880 N 0 0 0 0 0
|
| 12 |
+
4.5840 19.2630 36.1240 C 0 0 0 0 0
|
| 13 |
+
4.8960 19.2380 37.4140 N 0 0 0 0 0
|
| 14 |
+
6.1190 18.7400 37.9560 C 0 0 0 0 0
|
| 15 |
+
6.5240 17.5220 37.1330 C 0 0 0 0 0
|
| 16 |
+
6.7250 16.4000 37.9960 O 0 0 0 0 0
|
| 17 |
+
7.7910 17.8350 36.2810 C 0 0 0 0 0
|
| 18 |
+
8.7170 16.7430 36.3000 O 0 0 0 0 0
|
| 19 |
+
8.2370 19.0170 37.2670 C 0 0 0 0 0
|
| 20 |
+
7.1410 19.6880 37.7680 O 0 0 0 0 0
|
| 21 |
+
9.2070 20.0290 36.5950 C 0 0 0 0 0
|
| 22 |
+
8.6900 20.5750 35.3590 O 0 0 0 0 0
|
| 23 |
+
2.2570 20.4020 40.9448 H 0 0 0 0 0
|
| 24 |
+
0.7673 20.6707 36.9753 H 0 0 0 0 0
|
| 25 |
+
5.2453 18.9733 35.3074 H 0 0 0 0 0
|
| 26 |
+
5.9830 18.5150 39.0138 H 0 0 0 0 0
|
| 27 |
+
5.7226 17.2717 36.4378 H 0 0 0 0 0
|
| 28 |
+
6.9796 15.6366 37.4725 H 0 0 0 0 0
|
| 29 |
+
7.6894 18.0399 35.2153 H 0 0 0 0 0
|
| 30 |
+
9.4842 16.9662 35.7678 H 0 0 0 0 0
|
| 31 |
+
8.7742 18.5385 38.0859 H 0 0 0 0 0
|
| 32 |
+
10.1303 19.4985 36.3623 H 0 0 0 0 0
|
| 33 |
+
9.3533 20.8577 37.2877 H 0 0 0 0 0
|
| 34 |
+
9.3281 21.1905 34.9907 H 0 0 0 0 0
|
| 35 |
+
1 6 4 0 0 0
|
| 36 |
+
1 2 4 0 0 0
|
| 37 |
+
2 3 4 0 0 0
|
| 38 |
+
3 4 4 0 0 0
|
| 39 |
+
4 9 4 0 0 0
|
| 40 |
+
4 5 4 0 0 0
|
| 41 |
+
5 7 4 0 0 0
|
| 42 |
+
5 6 4 0 0 0
|
| 43 |
+
7 8 4 0 0 0
|
| 44 |
+
8 9 4 0 0 0
|
| 45 |
+
9 10 1 0 0 0
|
| 46 |
+
10 16 1 0 0 0
|
| 47 |
+
10 11 1 0 0 0
|
| 48 |
+
11 13 1 0 0 0
|
| 49 |
+
11 12 1 0 0 0
|
| 50 |
+
13 15 1 0 0 0
|
| 51 |
+
13 14 1 0 0 0
|
| 52 |
+
15 17 1 0 0 0
|
| 53 |
+
15 16 1 0 0 0
|
| 54 |
+
17 18 1 0 0 0
|
| 55 |
+
2 19 1 0 0 0
|
| 56 |
+
6 20 1 0 0 0
|
| 57 |
+
8 21 1 0 0 0
|
| 58 |
+
10 22 1 0 0 0
|
| 59 |
+
11 23 1 0 0 0
|
| 60 |
+
12 24 1 0 0 0
|
| 61 |
+
13 25 1 0 0 0
|
| 62 |
+
14 26 1 0 0 0
|
| 63 |
+
15 27 1 0 0 0
|
| 64 |
+
17 28 1 0 0 0
|
| 65 |
+
17 29 1 0 0 0
|
| 66 |
+
18 30 1 0 0 0
|
| 67 |
+
M END
|
| 68 |
+
$$$$
|
1fkw/1fkw_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1fkw/1fkw_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1fo2/1fo2_ligand.mol2
ADDED
|
@@ -0,0 +1,66 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:48 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1fo2_ligand
|
| 7 |
+
25 25 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C4 39.0090 40.2680 25.5130 C.3 1 DMJ 0.1280
|
| 14 |
+
2 O4 39.2170 40.5810 26.8980 O.3 1 DMJ -0.3835
|
| 15 |
+
3 C3 37.8240 39.1900 25.5270 C.3 1 DMJ 0.1171
|
| 16 |
+
4 O3 37.4510 38.7100 24.2400 O.3 1 DMJ -0.3862
|
| 17 |
+
5 C2 36.5330 39.8070 26.2310 C.3 1 DMJ 0.1231
|
| 18 |
+
6 O2 35.4780 38.8590 26.2210 O.3 1 DMJ -0.3838
|
| 19 |
+
7 C1 36.1110 41.1420 25.4880 C.3 1 DMJ -0.0040
|
| 20 |
+
8 N5 37.2720 42.0180 25.5830 N.4 1 DMJ 0.2346
|
| 21 |
+
9 C5 38.5930 41.6400 24.8470 C.3 1 DMJ 0.0301
|
| 22 |
+
10 C6 38.3690 41.5450 23.3070 C.3 1 DMJ 0.0893
|
| 23 |
+
11 O6 38.1770 42.3670 22.1460 O.3 1 DMJ -0.3894
|
| 24 |
+
12 H1 39.9086 39.8568 25.0317 H 1 DMJ 0.0678
|
| 25 |
+
13 H2 39.4587 39.7911 27.3672 H 1 DMJ 0.2102
|
| 26 |
+
14 H3 38.1686 38.3290 26.1186 H 1 DMJ 0.0649
|
| 27 |
+
15 H4 38.2119 38.3391 23.8088 H 1 DMJ 0.2100
|
| 28 |
+
16 H5 36.7776 40.0481 27.2760 H 1 DMJ 0.0674
|
| 29 |
+
17 H6 34.7204 39.2254 26.6618 H 1 DMJ 0.2101
|
| 30 |
+
18 H7 35.2414 41.5998 25.9822 H 1 DMJ 0.0840
|
| 31 |
+
19 H8 35.8683 40.9368 24.4349 H 1 DMJ 0.0840
|
| 32 |
+
20 H9 37.4969 42.0986 26.5623 H 1 DMJ 0.2019
|
| 33 |
+
21 H10 36.9880 42.9177 25.2282 H 1 DMJ 0.2019
|
| 34 |
+
22 H11 39.3676 42.3972 25.0383 H 1 DMJ 0.0900
|
| 35 |
+
23 H12 37.4711 40.9109 23.2650 H 1 DMJ 0.0614
|
| 36 |
+
24 H13 39.2477 40.9569 23.0038 H 1 DMJ 0.0614
|
| 37 |
+
25 H14 38.0787 41.8134 21.3802 H 1 DMJ 0.2097
|
| 38 |
+
@<TRIPOS>BOND
|
| 39 |
+
1 1 9 1
|
| 40 |
+
2 1 3 1
|
| 41 |
+
3 1 2 1
|
| 42 |
+
4 3 5 1
|
| 43 |
+
5 3 4 1
|
| 44 |
+
6 5 7 1
|
| 45 |
+
7 5 6 1
|
| 46 |
+
8 7 8 1
|
| 47 |
+
9 8 9 1
|
| 48 |
+
10 9 10 1
|
| 49 |
+
11 10 11 1
|
| 50 |
+
12 1 12 1
|
| 51 |
+
13 2 13 1
|
| 52 |
+
14 3 14 1
|
| 53 |
+
15 4 15 1
|
| 54 |
+
16 5 16 1
|
| 55 |
+
17 6 17 1
|
| 56 |
+
18 7 18 1
|
| 57 |
+
19 7 19 1
|
| 58 |
+
20 8 20 1
|
| 59 |
+
21 8 21 1
|
| 60 |
+
22 9 22 1
|
| 61 |
+
23 10 23 1
|
| 62 |
+
24 10 24 1
|
| 63 |
+
25 11 25 1
|
| 64 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 65 |
+
1 DMJ 1
|
| 66 |
+
|
1fo2/1fo2_ligand.sdf
ADDED
|
@@ -0,0 +1,56 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1fo2_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
25 25 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
39.0090 40.2680 25.5130 C 0 0 0 0 0
|
| 6 |
+
39.2170 40.5810 26.8980 O 0 0 0 0 0
|
| 7 |
+
37.8240 39.1900 25.5270 C 0 0 0 0 0
|
| 8 |
+
37.4510 38.7100 24.2400 O 0 0 0 0 0
|
| 9 |
+
36.5330 39.8070 26.2310 C 0 0 0 0 0
|
| 10 |
+
35.4780 38.8590 26.2210 O 0 0 0 0 0
|
| 11 |
+
36.1110 41.1420 25.4880 C 0 0 0 0 0
|
| 12 |
+
37.2720 42.0180 25.5830 N 0 3 0 0 0
|
| 13 |
+
38.5930 41.6400 24.8470 C 0 0 0 0 0
|
| 14 |
+
38.3690 41.5450 23.3070 C 0 0 0 0 0
|
| 15 |
+
38.1770 42.3670 22.1460 O 0 0 0 0 0
|
| 16 |
+
39.8584 39.8590 24.9659 H 0 0 0 0 0
|
| 17 |
+
39.4750 39.7855 27.3694 H 0 0 0 0 0
|
| 18 |
+
38.2154 38.3380 26.0829 H 0 0 0 0 0
|
| 19 |
+
38.2200 38.3352 23.8043 H 0 0 0 0 0
|
| 20 |
+
36.7600 40.0482 27.2695 H 0 0 0 0 0
|
| 21 |
+
35.7606 38.0626 26.6765 H 0 0 0 0 0
|
| 22 |
+
35.2294 41.5932 25.9433 H 0 0 0 0 0
|
| 23 |
+
35.8341 40.9537 24.4507 H 0 0 0 0 0
|
| 24 |
+
37.5190 42.0088 26.5726 H 0 0 0 0 0
|
| 25 |
+
36.9731 42.8876 25.1415 H 0 0 0 0 0
|
| 26 |
+
39.3826 42.3844 24.9492 H 0 0 0 0 0
|
| 27 |
+
37.3456 41.1734 23.3592 H 0 0 0 0 0
|
| 28 |
+
39.3815 41.2260 23.0598 H 0 0 0 0 0
|
| 29 |
+
38.0777 41.8076 21.3721 H 0 0 0 0 0
|
| 30 |
+
1 9 1 0 0 0
|
| 31 |
+
1 3 1 0 0 0
|
| 32 |
+
1 2 1 0 0 0
|
| 33 |
+
3 5 1 0 0 0
|
| 34 |
+
3 4 1 0 0 0
|
| 35 |
+
5 7 1 0 0 0
|
| 36 |
+
5 6 1 0 0 0
|
| 37 |
+
7 8 1 0 0 0
|
| 38 |
+
8 9 1 0 0 0
|
| 39 |
+
9 10 1 0 0 0
|
| 40 |
+
10 11 1 0 0 0
|
| 41 |
+
1 12 1 0 0 0
|
| 42 |
+
2 13 1 0 0 0
|
| 43 |
+
3 14 1 0 0 0
|
| 44 |
+
4 15 1 0 0 0
|
| 45 |
+
5 16 1 0 0 0
|
| 46 |
+
6 17 1 0 0 0
|
| 47 |
+
7 18 1 0 0 0
|
| 48 |
+
7 19 1 0 0 0
|
| 49 |
+
8 20 1 0 0 0
|
| 50 |
+
8 21 1 0 0 0
|
| 51 |
+
9 22 1 0 0 0
|
| 52 |
+
10 23 1 0 0 0
|
| 53 |
+
10 24 1 0 0 0
|
| 54 |
+
11 25 1 0 0 0
|
| 55 |
+
M END
|
| 56 |
+
$$$$
|
1fo2/1fo2_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1fo2/1fo2_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1jmi/1jmi_ligand.mol2
ADDED
|
@@ -0,0 +1,79 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:46 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1jmi_ligand
|
| 7 |
+
31 32 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N1 14.8600 48.3380 -53.4820 N.am 1 UMP -0.1618
|
| 14 |
+
2 C2 14.0410 47.2650 -53.1280 C.2 1 UMP 0.3327
|
| 15 |
+
3 N3 13.1860 47.4460 -52.0390 N.am 1 UMP -0.1865
|
| 16 |
+
4 C4 13.0820 48.6310 -51.2710 C.2 1 UMP 0.1822
|
| 17 |
+
5 C5 13.9870 49.7100 -51.7270 C.2 1 UMP 0.0062
|
| 18 |
+
6 C6 14.8520 49.5050 -52.8300 C.2 1 UMP 0.0590
|
| 19 |
+
7 O2 14.0330 46.1960 -53.7230 O.2 1 UMP -0.3815
|
| 20 |
+
8 O4 12.2980 48.6870 -50.3110 O.2 1 UMP -0.4124
|
| 21 |
+
9 C1 15.7730 48.1980 -54.6410 C.3 1 UMP 0.1800
|
| 22 |
+
10 C2 15.0830 47.9110 -55.9750 C.3 1 UMP 0.0316
|
| 23 |
+
11 C3 16.2260 48.0430 -56.9720 C.3 1 UMP 0.0890
|
| 24 |
+
12 C4 16.9760 49.3170 -56.5820 C.3 1 UMP 0.1156
|
| 25 |
+
13 O3 17.1100 46.9480 -56.7710 O.3 1 UMP -0.3890
|
| 26 |
+
14 O4 16.7550 49.2890 -55.0750 O.3 1 UMP -0.3387
|
| 27 |
+
15 C5 16.3040 50.5400 -57.2200 C.3 1 UMP 0.1071
|
| 28 |
+
16 O5 16.6210 50.4450 -58.6500 O.3 1 UMP -0.2734
|
| 29 |
+
17 P 15.8220 51.0300 -59.8540 P.3 1 UMP 0.2008
|
| 30 |
+
18 O1P 16.6910 51.4420 -60.9390 O.co2 1 UMP -0.5537
|
| 31 |
+
19 O2P 15.0160 49.9170 -60.3630 O.co2 1 UMP -0.5537
|
| 32 |
+
20 O3P 15.0070 52.2210 -59.4490 O.co2 1 UMP -0.5537
|
| 33 |
+
21 H1 12.6005 46.6775 -51.7809 H 1 UMP 0.2259
|
| 34 |
+
22 H2 13.9878 50.6688 -51.2106 H 1 UMP 0.0258
|
| 35 |
+
23 H3 15.5169 50.3059 -53.1499 H 1 UMP 0.1178
|
| 36 |
+
24 H4 16.3847 47.3216 -54.3807 H 1 UMP 0.0970
|
| 37 |
+
25 H5 14.2906 48.6462 -56.1790 H 1 UMP 0.0345
|
| 38 |
+
26 H6 14.6560 46.8974 -55.9918 H 1 UMP 0.0345
|
| 39 |
+
27 H7 15.8618 48.0821 -58.0092 H 1 UMP 0.0622
|
| 40 |
+
28 H8 18.0420 49.2816 -56.8511 H 1 UMP 0.0649
|
| 41 |
+
29 H9 16.6696 46.1397 -57.0060 H 1 UMP 0.2099
|
| 42 |
+
30 H10 16.7100 51.4698 -56.7950 H 1 UMP 0.0639
|
| 43 |
+
31 H11 15.2158 50.5093 -57.0624 H 1 UMP 0.0639
|
| 44 |
+
@<TRIPOS>BOND
|
| 45 |
+
1 1 2 am
|
| 46 |
+
2 1 6 1
|
| 47 |
+
3 1 9 1
|
| 48 |
+
4 2 3 am
|
| 49 |
+
5 2 7 2
|
| 50 |
+
6 3 4 am
|
| 51 |
+
7 4 5 1
|
| 52 |
+
8 4 8 2
|
| 53 |
+
9 5 6 2
|
| 54 |
+
10 9 10 1
|
| 55 |
+
11 9 14 1
|
| 56 |
+
12 10 11 1
|
| 57 |
+
13 11 12 1
|
| 58 |
+
14 11 13 1
|
| 59 |
+
15 12 14 1
|
| 60 |
+
16 12 15 1
|
| 61 |
+
17 15 16 1
|
| 62 |
+
18 16 17 1
|
| 63 |
+
19 17 18 ar
|
| 64 |
+
20 17 19 ar
|
| 65 |
+
21 17 20 ar
|
| 66 |
+
22 3 21 1
|
| 67 |
+
23 5 22 1
|
| 68 |
+
24 6 23 1
|
| 69 |
+
25 9 24 1
|
| 70 |
+
26 10 25 1
|
| 71 |
+
27 10 26 1
|
| 72 |
+
28 11 27 1
|
| 73 |
+
29 12 28 1
|
| 74 |
+
30 13 29 1
|
| 75 |
+
31 15 30 1
|
| 76 |
+
32 15 31 1
|
| 77 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 78 |
+
1 UMP 1
|
| 79 |
+
|
1jmi/1jmi_ligand.sdf
ADDED
|
@@ -0,0 +1,73 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1jmi_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
33 34 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
14.8600 48.3380 -53.4820 N 0 0 0 0 0
|
| 6 |
+
14.0410 47.2650 -53.1280 C 0 0 0 0 0
|
| 7 |
+
13.1860 47.4460 -52.0390 N 0 0 0 0 0
|
| 8 |
+
13.0820 48.6310 -51.2710 C 0 0 0 0 0
|
| 9 |
+
13.9870 49.7100 -51.7270 C 0 0 0 0 0
|
| 10 |
+
14.8520 49.5050 -52.8300 C 0 0 0 0 0
|
| 11 |
+
14.0330 46.1960 -53.7230 O 0 0 0 0 0
|
| 12 |
+
12.2980 48.6870 -50.3110 O 0 0 0 0 0
|
| 13 |
+
15.7730 48.1980 -54.6410 C 0 0 0 0 0
|
| 14 |
+
15.0830 47.9110 -55.9750 C 0 0 0 0 0
|
| 15 |
+
16.2260 48.0430 -56.9720 C 0 0 0 0 0
|
| 16 |
+
16.9760 49.3170 -56.5820 C 0 0 0 0 0
|
| 17 |
+
17.1100 46.9480 -56.7710 O 0 0 0 0 0
|
| 18 |
+
16.7550 49.2890 -55.0750 O 0 0 0 0 0
|
| 19 |
+
16.3040 50.5400 -57.2200 C 0 0 0 0 0
|
| 20 |
+
16.6210 50.4450 -58.6500 O 0 0 0 0 0
|
| 21 |
+
15.8220 51.0300 -59.8540 P 0 0 0 0 0
|
| 22 |
+
16.6910 51.4420 -60.9390 O 0 0 0 0 0
|
| 23 |
+
15.0160 49.9170 -60.3630 O 0 0 0 0 0
|
| 24 |
+
15.0070 52.2210 -59.4490 O 0 0 0 0 0
|
| 25 |
+
12.5888 46.6621 -51.7758 H 0 0 0 0 0
|
| 26 |
+
13.9878 50.6697 -51.2101 H 0 0 0 0 0
|
| 27 |
+
15.5175 50.3066 -53.1502 H 0 0 0 0 0
|
| 28 |
+
16.3257 47.3937 -54.1555 H 0 0 0 0 0
|
| 29 |
+
14.2550 48.5890 -56.1822 H 0 0 0 0 0
|
| 30 |
+
14.6008 46.9339 -56.0050 H 0 0 0 0 0
|
| 31 |
+
15.8715 48.0662 -58.0025 H 0 0 0 0 0
|
| 32 |
+
18.0198 49.3701 -56.8915 H 0 0 0 0 0
|
| 33 |
+
17.8408 47.0103 -57.3904 H 0 0 0 0 0
|
| 34 |
+
16.6670 51.4721 -56.7869 H 0 0 0 0 0
|
| 35 |
+
15.2283 50.5473 -57.0444 H 0 0 0 0 0
|
| 36 |
+
14.4227 49.6112 -59.6730 H 0 0 0 0 0
|
| 37 |
+
14.4204 51.9763 -58.7296 H 0 0 0 0 0
|
| 38 |
+
1 2 1 0 0 0
|
| 39 |
+
1 6 1 0 0 0
|
| 40 |
+
1 9 1 0 0 0
|
| 41 |
+
2 3 1 0 0 0
|
| 42 |
+
2 7 2 0 0 0
|
| 43 |
+
3 4 1 0 0 0
|
| 44 |
+
4 5 1 0 0 0
|
| 45 |
+
4 8 2 0 0 0
|
| 46 |
+
5 6 2 0 0 0
|
| 47 |
+
9 10 1 0 0 0
|
| 48 |
+
9 14 1 0 0 0
|
| 49 |
+
10 11 1 0 0 0
|
| 50 |
+
11 12 1 0 0 0
|
| 51 |
+
11 13 1 0 0 0
|
| 52 |
+
12 14 1 0 0 0
|
| 53 |
+
12 15 1 0 0 0
|
| 54 |
+
15 16 1 0 0 0
|
| 55 |
+
16 17 1 0 0 0
|
| 56 |
+
17 18 2 0 0 0
|
| 57 |
+
17 19 1 0 0 0
|
| 58 |
+
17 20 1 0 0 0
|
| 59 |
+
3 21 1 0 0 0
|
| 60 |
+
5 22 1 0 0 0
|
| 61 |
+
6 23 1 0 0 0
|
| 62 |
+
9 24 1 0 0 0
|
| 63 |
+
10 25 1 0 0 0
|
| 64 |
+
10 26 1 0 0 0
|
| 65 |
+
11 27 1 0 0 0
|
| 66 |
+
12 28 1 0 0 0
|
| 67 |
+
13 29 1 0 0 0
|
| 68 |
+
15 30 1 0 0 0
|
| 69 |
+
15 31 1 0 0 0
|
| 70 |
+
19 32 1 0 0 0
|
| 71 |
+
20 33 1 0 0 0
|
| 72 |
+
M END
|
| 73 |
+
$$$$
|
1jmi/1jmi_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1jmi/1jmi_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1o86/1o86_ligand.mol2
ADDED
|
@@ -0,0 +1,137 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:50 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1o86_ligand
|
| 7 |
+
60 61 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 O1 40.2910 33.7430 45.1200 O.2 1 LPR -0.3906
|
| 14 |
+
2 O2 43.3690 36.2010 48.2690 O.co2 1 LPR -0.5643
|
| 15 |
+
3 O3 41.9390 37.2830 47.0690 O.co2 1 LPR -0.5643
|
| 16 |
+
4 O4 38.8430 33.3680 41.8670 O.co2 1 LPR -0.5666
|
| 17 |
+
5 O5 40.7030 32.2720 42.3260 O.co2 1 LPR -0.5666
|
| 18 |
+
6 N1 41.8970 34.0630 47.2660 N.4 1 LPR 0.2599
|
| 19 |
+
7 N2 41.8100 34.5330 43.5990 N.am 1 LPR -0.2529
|
| 20 |
+
8 N3 43.3290 27.7740 44.0870 N.4 1 LPR 0.2185
|
| 21 |
+
9 C1 41.5020 34.0520 44.8400 C.2 1 LPR 0.2288
|
| 22 |
+
10 C2 42.6120 33.8520 45.9430 C.3 1 LPR 0.0685
|
| 23 |
+
11 C3 42.2590 36.2670 47.6540 C.2 1 LPR 0.0847
|
| 24 |
+
12 C4 41.3150 35.0650 47.6820 C.3 1 LPR 0.0340
|
| 25 |
+
13 C5 40.7150 34.6850 42.5590 C.3 1 LPR 0.0973
|
| 26 |
+
14 C6 41.5050 35.2370 41.3530 C.3 1 LPR -0.0159
|
| 27 |
+
15 C7 42.8260 35.3690 41.6800 C.3 1 LPR -0.0288
|
| 28 |
+
16 C8 43.1380 34.9560 43.0620 C.3 1 LPR 0.0363
|
| 29 |
+
17 C9 40.0810 33.2840 42.2240 C.2 1 LPR 0.0603
|
| 30 |
+
18 C10 43.2520 32.4730 45.7840 C.3 1 LPR 0.0082
|
| 31 |
+
19 C11 42.4840 31.2480 45.5360 C.3 1 LPR -0.0410
|
| 32 |
+
20 C12 43.2960 30.0620 44.8420 C.3 1 LPR -0.0123
|
| 33 |
+
21 C13 42.4870 28.8950 44.6290 C.3 1 LPR -0.0354
|
| 34 |
+
22 C14 40.5860 35.3650 48.9320 C.3 1 LPR 0.0122
|
| 35 |
+
23 C15 39.4080 36.2990 49.1630 C.3 1 LPR -0.0125
|
| 36 |
+
24 C16 38.8470 36.4010 50.5490 C.ar 1 LPR -0.0427
|
| 37 |
+
25 C17 38.5660 35.2060 51.3310 C.ar 1 LPR -0.0603
|
| 38 |
+
26 C18 38.0160 35.3190 52.6560 C.ar 1 LPR -0.0686
|
| 39 |
+
27 C19 37.7370 36.6270 53.2180 C.ar 1 LPR -0.0687
|
| 40 |
+
28 C20 38.0140 37.8220 52.4430 C.ar 1 LPR -0.0686
|
| 41 |
+
29 C21 38.5680 37.7100 51.1120 C.ar 1 LPR -0.0603
|
| 42 |
+
30 H1 41.1966 33.3385 47.2903 H 1 LPR 0.2052
|
| 43 |
+
31 H2 42.6000 33.8743 47.9633 H 1 LPR 0.2052
|
| 44 |
+
32 H3 42.7519 26.9605 43.9413 H 1 LPR 0.1994
|
| 45 |
+
33 H4 44.0597 27.5539 44.7455 H 1 LPR 0.1994
|
| 46 |
+
34 H5 43.7399 28.0557 43.2108 H 1 LPR 0.1994
|
| 47 |
+
35 H6 43.3986 34.6129 45.8319 H 1 LPR 0.1099
|
| 48 |
+
36 H7 40.5513 35.2112 46.9040 H 1 LPR 0.1027
|
| 49 |
+
37 H8 39.9318 35.3841 42.8875 H 1 LPR 0.0728
|
| 50 |
+
38 H9 41.0996 36.2199 41.0711 H 1 LPR 0.0306
|
| 51 |
+
39 H10 41.4073 34.5431 40.5051 H 1 LPR 0.0306
|
| 52 |
+
40 H11 43.1097 36.4250 41.5605 H 1 LPR 0.0286
|
| 53 |
+
41 H12 43.4183 34.7498 40.9902 H 1 LPR 0.0286
|
| 54 |
+
42 H13 43.5486 35.7959 43.6417 H 1 LPR 0.0524
|
| 55 |
+
43 H14 43.8523 34.1195 43.0721 H 1 LPR 0.0524
|
| 56 |
+
44 H15 43.8133 32.2931 46.7128 H 1 LPR 0.0346
|
| 57 |
+
45 H16 43.9547 32.5628 44.9425 H 1 LPR 0.0346
|
| 58 |
+
46 H17 41.6353 31.5050 44.8851 H 1 LPR 0.0270
|
| 59 |
+
47 H18 42.1072 30.8817 46.5024 H 1 LPR 0.0270
|
| 60 |
+
48 H19 44.1446 29.7904 45.4870 H 1 LPR 0.0317
|
| 61 |
+
49 H20 43.6720 30.4132 43.8698 H 1 LPR 0.0317
|
| 62 |
+
50 H21 41.6895 29.1316 43.9093 H 1 LPR 0.0813
|
| 63 |
+
51 H22 42.0385 28.5840 45.5841 H 1 LPR 0.0813
|
| 64 |
+
52 H23 40.2269 34.3847 49.2785 H 1 LPR 0.0361
|
| 65 |
+
53 H24 41.3632 35.7340 49.6173 H 1 LPR 0.0361
|
| 66 |
+
54 H25 38.5925 35.9647 48.5048 H 1 LPR 0.0429
|
| 67 |
+
55 H26 39.7287 37.3083 48.8658 H 1 LPR 0.0429
|
| 68 |
+
56 H27 38.7718 34.2270 50.9136 H 1 LPR 0.0557
|
| 69 |
+
57 H28 37.8100 34.4259 53.2347 H 1 LPR 0.0599
|
| 70 |
+
58 H29 37.3220 36.7115 54.2159 H 1 LPR 0.0559
|
| 71 |
+
59 H30 37.8054 38.7997 52.8622 H 1 LPR 0.0599
|
| 72 |
+
60 H31 38.7751 38.6036 50.5344 H 1 LPR 0.0557
|
| 73 |
+
@<TRIPOS>BOND
|
| 74 |
+
1 9 1 2
|
| 75 |
+
2 9 10 1
|
| 76 |
+
3 10 18 1
|
| 77 |
+
4 12 11 1
|
| 78 |
+
5 13 14 1
|
| 79 |
+
6 13 17 1
|
| 80 |
+
7 14 15 1
|
| 81 |
+
8 16 15 1
|
| 82 |
+
9 18 19 1
|
| 83 |
+
10 19 20 1
|
| 84 |
+
11 20 21 1
|
| 85 |
+
12 22 23 1
|
| 86 |
+
13 23 24 1
|
| 87 |
+
14 24 25 ar
|
| 88 |
+
15 24 29 ar
|
| 89 |
+
16 25 26 ar
|
| 90 |
+
17 26 27 ar
|
| 91 |
+
18 28 27 ar
|
| 92 |
+
19 29 28 ar
|
| 93 |
+
20 12 22 1
|
| 94 |
+
21 21 8 1
|
| 95 |
+
22 17 5 ar
|
| 96 |
+
23 17 4 ar
|
| 97 |
+
24 7 16 1
|
| 98 |
+
25 7 13 1
|
| 99 |
+
26 6 12 1
|
| 100 |
+
27 11 3 ar
|
| 101 |
+
28 11 2 ar
|
| 102 |
+
29 10 6 1
|
| 103 |
+
30 9 7 am
|
| 104 |
+
31 6 30 1
|
| 105 |
+
32 6 31 1
|
| 106 |
+
33 8 32 1
|
| 107 |
+
34 8 33 1
|
| 108 |
+
35 8 34 1
|
| 109 |
+
36 10 35 1
|
| 110 |
+
37 12 36 1
|
| 111 |
+
38 13 37 1
|
| 112 |
+
39 14 38 1
|
| 113 |
+
40 14 39 1
|
| 114 |
+
41 15 40 1
|
| 115 |
+
42 15 41 1
|
| 116 |
+
43 16 42 1
|
| 117 |
+
44 16 43 1
|
| 118 |
+
45 18 44 1
|
| 119 |
+
46 18 45 1
|
| 120 |
+
47 19 46 1
|
| 121 |
+
48 19 47 1
|
| 122 |
+
49 20 48 1
|
| 123 |
+
50 20 49 1
|
| 124 |
+
51 21 50 1
|
| 125 |
+
52 21 51 1
|
| 126 |
+
53 22 52 1
|
| 127 |
+
54 22 53 1
|
| 128 |
+
55 23 54 1
|
| 129 |
+
56 23 55 1
|
| 130 |
+
57 25 56 1
|
| 131 |
+
58 26 57 1
|
| 132 |
+
59 27 58 1
|
| 133 |
+
60 28 59 1
|
| 134 |
+
61 29 60 1
|
| 135 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 136 |
+
1 LPR 1
|
| 137 |
+
|
1o86/1o86_ligand.sdf
ADDED
|
@@ -0,0 +1,131 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1o86_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
62 63 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
40.2910 33.7430 45.1200 O 0 0 0 0 0
|
| 6 |
+
43.3690 36.2010 48.2690 O 0 0 0 0 0
|
| 7 |
+
41.9390 37.2830 47.0690 O 0 0 0 0 0
|
| 8 |
+
38.8430 33.3680 41.8670 O 0 0 0 0 0
|
| 9 |
+
40.7030 32.2720 42.3260 O 0 0 0 0 0
|
| 10 |
+
41.8970 34.0630 47.2660 N 0 3 0 0 0
|
| 11 |
+
41.8100 34.5330 43.5990 N 0 0 0 0 0
|
| 12 |
+
43.3290 27.7740 44.0870 N 0 3 0 0 0
|
| 13 |
+
41.5020 34.0520 44.8400 C 0 0 0 0 0
|
| 14 |
+
42.6120 33.8520 45.9430 C 0 0 0 0 0
|
| 15 |
+
42.2590 36.2670 47.6540 C 0 0 0 0 0
|
| 16 |
+
41.3150 35.0650 47.6820 C 0 0 0 0 0
|
| 17 |
+
40.7150 34.6850 42.5590 C 0 0 0 0 0
|
| 18 |
+
41.5050 35.2370 41.3530 C 0 0 0 0 0
|
| 19 |
+
42.8260 35.3690 41.6800 C 0 0 0 0 0
|
| 20 |
+
43.1380 34.9560 43.0620 C 0 0 0 0 0
|
| 21 |
+
40.0810 33.2840 42.2240 C 0 0 0 0 0
|
| 22 |
+
43.2520 32.4730 45.7840 C 0 0 0 0 0
|
| 23 |
+
42.4840 31.2480 45.5360 C 0 0 0 0 0
|
| 24 |
+
43.2960 30.0620 44.8420 C 0 0 0 0 0
|
| 25 |
+
42.4870 28.8950 44.6290 C 0 0 0 0 0
|
| 26 |
+
40.5860 35.3650 48.9320 C 0 0 0 0 0
|
| 27 |
+
39.4080 36.2990 49.1630 C 0 0 0 0 0
|
| 28 |
+
38.8470 36.4010 50.5490 C 0 0 0 0 0
|
| 29 |
+
38.5660 35.2060 51.3310 C 0 0 0 0 0
|
| 30 |
+
38.0160 35.3190 52.6560 C 0 0 0 0 0
|
| 31 |
+
37.7370 36.6270 53.2180 C 0 0 0 0 0
|
| 32 |
+
38.0140 37.8220 52.4430 C 0 0 0 0 0
|
| 33 |
+
38.5680 37.7100 51.1120 C 0 0 0 0 0
|
| 34 |
+
43.4595 35.3341 48.6714 H 0 0 0 0 0
|
| 35 |
+
38.5745 34.2897 41.8616 H 0 0 0 0 0
|
| 36 |
+
41.1129 33.4191 47.1615 H 0 0 0 0 0
|
| 37 |
+
42.6831 34.0185 47.9145 H 0 0 0 0 0
|
| 38 |
+
42.7440 26.9514 43.9399 H 0 0 0 0 0
|
| 39 |
+
43.7443 28.0603 43.2004 H 0 0 0 0 0
|
| 40 |
+
44.0680 27.5523 44.7541 H 0 0 0 0 0
|
| 41 |
+
43.4438 34.5524 45.8681 H 0 0 0 0 0
|
| 42 |
+
40.4932 34.8234 47.0079 H 0 0 0 0 0
|
| 43 |
+
39.8837 35.3185 42.8682 H 0 0 0 0 0
|
| 44 |
+
41.1044 36.2128 41.0782 H 0 0 0 0 0
|
| 45 |
+
41.4103 34.5457 40.5156 H 0 0 0 0 0
|
| 46 |
+
43.0806 36.4250 41.5896 H 0 0 0 0 0
|
| 47 |
+
43.3941 34.7233 41.0103 H 0 0 0 0 0
|
| 48 |
+
43.5934 35.7549 43.6472 H 0 0 0 0 0
|
| 49 |
+
43.8822 34.1608 43.1056 H 0 0 0 0 0
|
| 50 |
+
43.6899 32.2923 46.7657 H 0 0 0 0 0
|
| 51 |
+
43.8411 32.5806 44.8732 H 0 0 0 0 0
|
| 52 |
+
41.6795 31.5174 44.8517 H 0 0 0 0 0
|
| 53 |
+
42.1633 30.8783 46.5100 H 0 0 0 0 0
|
| 54 |
+
44.1187 29.7859 45.5016 H 0 0 0 0 0
|
| 55 |
+
43.6420 30.4141 43.8702 H 0 0 0 0 0
|
| 56 |
+
41.7010 29.1309 43.9116 H 0 0 0 0 0
|
| 57 |
+
42.0483 28.5861 45.5778 H 0 0 0 0 0
|
| 58 |
+
40.1158 34.4006 49.1243 H 0 0 0 0 0
|
| 59 |
+
41.3627 35.8813 49.4961 H 0 0 0 0 0
|
| 60 |
+
38.5984 35.8970 48.5538 H 0 0 0 0 0
|
| 61 |
+
39.7814 37.2961 48.9297 H 0 0 0 0 0
|
| 62 |
+
38.7730 34.2216 50.9113 H 0 0 0 0 0
|
| 63 |
+
37.8088 34.4209 53.2379 H 0 0 0 0 0
|
| 64 |
+
37.3197 36.7120 54.2214 H 0 0 0 0 0
|
| 65 |
+
37.8043 38.8051 52.8645 H 0 0 0 0 0
|
| 66 |
+
38.7762 38.6085 50.5312 H 0 0 0 0 0
|
| 67 |
+
9 1 2 0 0 0
|
| 68 |
+
9 10 1 0 0 0
|
| 69 |
+
10 18 1 0 0 0
|
| 70 |
+
12 11 1 0 0 0
|
| 71 |
+
13 14 1 0 0 0
|
| 72 |
+
13 17 1 0 0 0
|
| 73 |
+
14 15 1 0 0 0
|
| 74 |
+
16 15 1 0 0 0
|
| 75 |
+
18 19 1 0 0 0
|
| 76 |
+
19 20 1 0 0 0
|
| 77 |
+
20 21 1 0 0 0
|
| 78 |
+
22 23 1 0 0 0
|
| 79 |
+
23 24 1 0 0 0
|
| 80 |
+
24 25 4 0 0 0
|
| 81 |
+
24 29 4 0 0 0
|
| 82 |
+
25 26 4 0 0 0
|
| 83 |
+
26 27 4 0 0 0
|
| 84 |
+
28 27 4 0 0 0
|
| 85 |
+
29 28 4 0 0 0
|
| 86 |
+
12 22 1 0 0 0
|
| 87 |
+
21 8 1 0 0 0
|
| 88 |
+
17 5 2 0 0 0
|
| 89 |
+
17 4 1 0 0 0
|
| 90 |
+
7 16 1 0 0 0
|
| 91 |
+
7 13 1 0 0 0
|
| 92 |
+
6 12 1 0 0 0
|
| 93 |
+
11 3 2 0 0 0
|
| 94 |
+
11 2 1 0 0 0
|
| 95 |
+
10 6 1 0 0 0
|
| 96 |
+
9 7 1 0 0 0
|
| 97 |
+
2 30 1 0 0 0
|
| 98 |
+
4 31 1 0 0 0
|
| 99 |
+
6 32 1 0 0 0
|
| 100 |
+
6 33 1 0 0 0
|
| 101 |
+
8 34 1 0 0 0
|
| 102 |
+
8 35 1 0 0 0
|
| 103 |
+
8 36 1 0 0 0
|
| 104 |
+
10 37 1 0 0 0
|
| 105 |
+
12 38 1 0 0 0
|
| 106 |
+
13 39 1 0 0 0
|
| 107 |
+
14 40 1 0 0 0
|
| 108 |
+
14 41 1 0 0 0
|
| 109 |
+
15 42 1 0 0 0
|
| 110 |
+
15 43 1 0 0 0
|
| 111 |
+
16 44 1 0 0 0
|
| 112 |
+
16 45 1 0 0 0
|
| 113 |
+
18 46 1 0 0 0
|
| 114 |
+
18 47 1 0 0 0
|
| 115 |
+
19 48 1 0 0 0
|
| 116 |
+
19 49 1 0 0 0
|
| 117 |
+
20 50 1 0 0 0
|
| 118 |
+
20 51 1 0 0 0
|
| 119 |
+
21 52 1 0 0 0
|
| 120 |
+
21 53 1 0 0 0
|
| 121 |
+
22 54 1 0 0 0
|
| 122 |
+
22 55 1 0 0 0
|
| 123 |
+
23 56 1 0 0 0
|
| 124 |
+
23 57 1 0 0 0
|
| 125 |
+
25 58 1 0 0 0
|
| 126 |
+
26 59 1 0 0 0
|
| 127 |
+
27 60 1 0 0 0
|
| 128 |
+
28 61 1 0 0 0
|
| 129 |
+
29 62 1 0 0 0
|
| 130 |
+
M END
|
| 131 |
+
$$$$
|
1o86/1o86_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1o86/1o86_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2cnh/2cnh_ligand.mol2
ADDED
|
@@ -0,0 +1,155 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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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 21:12:54 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2cnh_ligand
|
| 7 |
+
67 72 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 19.4890 16.6620 81.4060 C.3 1 IZB 0.1471
|
| 14 |
+
2 C2 20.8210 17.1900 80.9500 C.3 1 IZB 0.0721
|
| 15 |
+
3 C3 21.8930 16.3940 81.6000 C.2 1 IZB 0.1996
|
| 16 |
+
4 N4 21.5010 15.1850 82.0170 N.am 1 IZB -0.1561
|
| 17 |
+
5 S5 19.7760 14.9170 81.6510 S.o2 1 IZB 0.0754
|
| 18 |
+
6 O6 18.9720 14.4430 82.9620 O.2 1 IZB -0.1483
|
| 19 |
+
7 O7 19.6420 14.0860 80.2520 O.2 1 IZB -0.1483
|
| 20 |
+
8 O9 23.0440 16.7680 81.7700 O.2 1 IZB -0.3952
|
| 21 |
+
9 C11 18.2840 16.9220 80.5280 C.ar 1 IZB -0.0214
|
| 22 |
+
10 C12 18.4170 16.8970 79.0690 C.ar 1 IZB -0.0648
|
| 23 |
+
11 C13 17.2350 17.1070 78.2290 C.ar 1 IZB -0.0665
|
| 24 |
+
12 C14 15.9240 17.3440 78.8560 C.ar 1 IZB -0.0451
|
| 25 |
+
13 C15 15.7990 17.3710 80.3120 C.ar 1 IZB -0.0665
|
| 26 |
+
14 C16 16.9720 17.1610 81.1470 C.ar 1 IZB -0.0648
|
| 27 |
+
15 C21 14.7130 17.5900 77.9990 C.3 1 IZB 0.0157
|
| 28 |
+
16 C22 14.1330 18.9900 78.2310 C.3 1 IZB 0.1275
|
| 29 |
+
17 N45 12.8100 19.0650 77.5950 N.am 1 IZB -0.2238
|
| 30 |
+
18 S1 11.7160 20.3830 78.0110 S.o2 1 IZB 0.0627
|
| 31 |
+
19 O1 10.2450 19.7860 77.5090 O.2 1 IZB -0.1519
|
| 32 |
+
20 O2 11.8340 20.6580 79.6590 O.2 1 IZB -0.1519
|
| 33 |
+
21 C17 17.9850 23.5440 76.3940 C.ar 1 IZB -0.0786
|
| 34 |
+
22 C19 17.4790 22.8450 77.5990 C.ar 1 IZB -0.0656
|
| 35 |
+
23 C23 16.5060 21.7390 77.4550 C.ar 1 IZB 0.0208
|
| 36 |
+
24 C4 16.0420 21.3370 76.1210 C.ar 1 IZB 0.0783
|
| 37 |
+
25 C5 16.5420 22.0310 74.9170 C.ar 1 IZB -0.0422
|
| 38 |
+
26 C6 17.5160 23.1380 75.0540 C.ar 1 IZB -0.0766
|
| 39 |
+
27 N11 15.8760 20.9260 78.4170 N.2 1 IZB -0.3163
|
| 40 |
+
28 C25 15.0580 20.0610 77.6580 C.2 1 IZB 0.1447
|
| 41 |
+
29 N13 15.1290 20.2730 76.2620 N.pl3 1 IZB -0.2447
|
| 42 |
+
30 C18 15.2120 25.6060 77.1330 C.3 1 IZB 0.0866
|
| 43 |
+
31 O3 14.2070 24.8990 77.8540 O.3 1 IZB -0.3218
|
| 44 |
+
32 C24 13.5820 23.9570 77.1360 C.ar 1 IZB 0.1109
|
| 45 |
+
33 C26 13.4300 24.0590 75.6800 C.ar 1 IZB 0.0706
|
| 46 |
+
34 N5 14.0660 25.1090 74.9920 N.pl3 1 IZB -0.3126
|
| 47 |
+
35 C27 14.7030 26.1560 75.8070 C.3 1 IZB 0.0516
|
| 48 |
+
36 C7 13.0460 22.8010 77.8440 C.ar 1 IZB -0.0180
|
| 49 |
+
37 C8 12.3010 21.7820 77.1110 C.ar 1 IZB 0.0862
|
| 50 |
+
38 C9 12.0750 21.9270 75.6680 C.ar 1 IZB -0.0585
|
| 51 |
+
39 C10 12.6300 23.0730 74.9560 C.ar 1 IZB -0.0507
|
| 52 |
+
40 C20 14.2300 25.0330 73.5380 C.3 1 IZB 0.0134
|
| 53 |
+
41 H1 19.2631 17.1244 82.3782 H 1 IZB 0.0735
|
| 54 |
+
42 H2 20.9186 18.2474 81.2370 H 1 IZB 0.0544
|
| 55 |
+
43 H3 20.9018 17.0978 79.8569 H 1 IZB 0.0544
|
| 56 |
+
44 H4 22.0946 14.5214 82.4722 H 1 IZB 0.2143
|
| 57 |
+
45 H5 19.3852 16.7240 78.6133 H 1 IZB 0.0540
|
| 58 |
+
46 H6 17.3254 17.0879 77.1489 H 1 IZB 0.0540
|
| 59 |
+
47 H7 14.8324 17.5475 80.7698 H 1 IZB 0.0540
|
| 60 |
+
48 H8 16.8784 17.1808 82.2268 H 1 IZB 0.0540
|
| 61 |
+
49 H9 13.9453 16.8407 78.2422 H 1 IZB 0.0463
|
| 62 |
+
50 H10 14.9984 17.4926 76.9412 H 1 IZB 0.0463
|
| 63 |
+
51 H11 14.0237 19.1589 79.3124 H 1 IZB 0.0805
|
| 64 |
+
52 H12 12.5320 18.3720 76.9298 H 1 IZB 0.1714
|
| 65 |
+
53 H13 18.6992 24.3530 76.4964 H 1 IZB 0.0516
|
| 66 |
+
54 H14 17.8208 23.1431 78.5836 H 1 IZB 0.0535
|
| 67 |
+
55 H15 16.1965 21.7305 73.9345 H 1 IZB 0.0541
|
| 68 |
+
56 H16 17.8841 23.6495 74.1720 H 1 IZB 0.0528
|
| 69 |
+
57 H17 14.6281 19.7659 75.5184 H 1 IZB 0.2323
|
| 70 |
+
58 H18 16.0493 24.9214 76.9324 H 1 IZB 0.0628
|
| 71 |
+
59 H19 15.5644 26.4453 77.7506 H 1 IZB 0.0628
|
| 72 |
+
60 H20 15.5507 26.5773 75.2468 H 1 IZB 0.0535
|
| 73 |
+
61 H21 13.9668 26.9480 76.0086 H 1 IZB 0.0535
|
| 74 |
+
62 H22 13.2003 22.6984 78.9121 H 1 IZB 0.0521
|
| 75 |
+
63 H23 11.4964 21.1834 75.1320 H 1 IZB 0.0508
|
| 76 |
+
64 H24 12.4497 23.1928 73.8938 H 1 IZB 0.0481
|
| 77 |
+
65 H25 13.6645 24.1731 73.1497 H 1 IZB 0.0473
|
| 78 |
+
66 H26 15.2958 24.9107 73.2951 H 1 IZB 0.0473
|
| 79 |
+
67 H27 13.8527 25.9580 73.0776 H 1 IZB 0.0473
|
| 80 |
+
@<TRIPOS>BOND
|
| 81 |
+
1 1 2 1
|
| 82 |
+
2 1 5 1
|
| 83 |
+
3 9 1 1
|
| 84 |
+
4 2 3 1
|
| 85 |
+
5 4 3 am
|
| 86 |
+
6 3 8 2
|
| 87 |
+
7 5 4 am
|
| 88 |
+
8 5 6 2
|
| 89 |
+
9 5 7 2
|
| 90 |
+
10 10 9 ar
|
| 91 |
+
11 14 9 ar
|
| 92 |
+
12 11 10 ar
|
| 93 |
+
13 12 11 ar
|
| 94 |
+
14 12 13 ar
|
| 95 |
+
15 15 12 1
|
| 96 |
+
16 13 14 ar
|
| 97 |
+
17 16 15 1
|
| 98 |
+
18 17 16 1
|
| 99 |
+
19 16 28 1
|
| 100 |
+
20 18 17 am
|
| 101 |
+
21 18 19 2
|
| 102 |
+
22 18 20 2
|
| 103 |
+
23 37 18 1
|
| 104 |
+
24 22 21 ar
|
| 105 |
+
25 26 21 ar
|
| 106 |
+
26 23 22 ar
|
| 107 |
+
27 24 23 ar
|
| 108 |
+
28 27 23 1
|
| 109 |
+
29 24 25 ar
|
| 110 |
+
30 29 24 1
|
| 111 |
+
31 25 26 ar
|
| 112 |
+
32 28 27 2
|
| 113 |
+
33 28 29 1
|
| 114 |
+
34 31 30 1
|
| 115 |
+
35 30 35 1
|
| 116 |
+
36 32 31 1
|
| 117 |
+
37 32 33 ar
|
| 118 |
+
38 36 32 ar
|
| 119 |
+
39 33 34 1
|
| 120 |
+
40 33 39 ar
|
| 121 |
+
41 34 35 1
|
| 122 |
+
42 34 40 1
|
| 123 |
+
43 36 37 ar
|
| 124 |
+
44 37 38 ar
|
| 125 |
+
45 38 39 ar
|
| 126 |
+
46 1 41 1
|
| 127 |
+
47 2 42 1
|
| 128 |
+
48 2 43 1
|
| 129 |
+
49 4 44 1
|
| 130 |
+
50 10 45 1
|
| 131 |
+
51 11 46 1
|
| 132 |
+
52 13 47 1
|
| 133 |
+
53 14 48 1
|
| 134 |
+
54 15 49 1
|
| 135 |
+
55 15 50 1
|
| 136 |
+
56 16 51 1
|
| 137 |
+
57 17 52 1
|
| 138 |
+
58 21 53 1
|
| 139 |
+
59 22 54 1
|
| 140 |
+
60 25 55 1
|
| 141 |
+
61 26 56 1
|
| 142 |
+
62 29 57 1
|
| 143 |
+
63 30 58 1
|
| 144 |
+
64 30 59 1
|
| 145 |
+
65 35 60 1
|
| 146 |
+
66 35 61 1
|
| 147 |
+
67 36 62 1
|
| 148 |
+
68 38 63 1
|
| 149 |
+
69 39 64 1
|
| 150 |
+
70 40 65 1
|
| 151 |
+
71 40 66 1
|
| 152 |
+
72 40 67 1
|
| 153 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 154 |
+
1 IZB 1
|
| 155 |
+
|
2cnh/2cnh_ligand.sdf
ADDED
|
@@ -0,0 +1,143 @@
|
|
|
|
|
|
|
|
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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 |
+
2cnh_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
66 71 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
19.4890 16.6620 81.4060 C 0 0 0 0 0
|
| 6 |
+
20.8210 17.1900 80.9500 C 0 0 0 0 0
|
| 7 |
+
21.8930 16.3940 81.6000 C 0 0 0 0 0
|
| 8 |
+
21.5010 15.1850 82.0170 N 0 0 0 0 0
|
| 9 |
+
19.7760 14.9170 81.6510 S 0 0 0 0 0
|
| 10 |
+
18.9720 14.4430 82.9620 O 0 0 0 0 0
|
| 11 |
+
19.6420 14.0860 80.2520 O 0 0 0 0 0
|
| 12 |
+
23.0440 16.7680 81.7700 O 0 0 0 0 0
|
| 13 |
+
18.2840 16.9220 80.5280 C 0 0 0 0 0
|
| 14 |
+
18.4170 16.8970 79.0690 C 0 0 0 0 0
|
| 15 |
+
17.2350 17.1070 78.2290 C 0 0 0 0 0
|
| 16 |
+
15.9240 17.3440 78.8560 C 0 0 0 0 0
|
| 17 |
+
15.7990 17.3710 80.3120 C 0 0 0 0 0
|
| 18 |
+
16.9720 17.1610 81.1470 C 0 0 0 0 0
|
| 19 |
+
14.7130 17.5900 77.9990 C 0 0 0 0 0
|
| 20 |
+
14.1330 18.9900 78.2310 C 0 0 0 0 0
|
| 21 |
+
12.8100 19.0650 77.5950 N 0 0 0 0 0
|
| 22 |
+
11.7160 20.3830 78.0110 S 0 0 0 0 0
|
| 23 |
+
10.2450 19.7860 77.5090 O 0 0 0 0 0
|
| 24 |
+
11.8340 20.6580 79.6590 O 0 0 0 0 0
|
| 25 |
+
17.9850 23.5440 76.3940 C 0 0 0 0 0
|
| 26 |
+
17.4790 22.8450 77.5990 C 0 0 0 0 0
|
| 27 |
+
16.5060 21.7390 77.4550 C 0 0 0 0 0
|
| 28 |
+
16.0420 21.3370 76.1210 C 0 0 0 0 0
|
| 29 |
+
16.5420 22.0310 74.9170 C 0 0 0 0 0
|
| 30 |
+
17.5160 23.1380 75.0540 C 0 0 0 0 0
|
| 31 |
+
15.8760 20.9260 78.4170 N 0 0 0 0 0
|
| 32 |
+
15.0580 20.0610 77.6580 C 0 0 0 0 0
|
| 33 |
+
15.1290 20.2730 76.2620 N 0 0 0 0 0
|
| 34 |
+
15.2120 25.6060 77.1330 C 0 0 0 0 0
|
| 35 |
+
14.2070 24.8990 77.8540 O 0 0 0 0 0
|
| 36 |
+
13.5820 23.9570 77.1360 C 0 0 0 0 0
|
| 37 |
+
13.4300 24.0590 75.6800 C 0 0 0 0 0
|
| 38 |
+
14.0660 25.1090 74.9920 N 0 0 0 0 0
|
| 39 |
+
14.7030 26.1560 75.8070 C 0 0 0 0 0
|
| 40 |
+
13.0460 22.8010 77.8440 C 0 0 0 0 0
|
| 41 |
+
12.3010 21.7820 77.1110 C 0 0 0 0 0
|
| 42 |
+
12.0750 21.9270 75.6680 C 0 0 0 0 0
|
| 43 |
+
12.6300 23.0730 74.9560 C 0 0 0 0 0
|
| 44 |
+
14.2300 25.0330 73.5380 C 0 0 0 0 0
|
| 45 |
+
19.1887 17.2070 82.3009 H 0 0 0 0 0
|
| 46 |
+
20.9186 18.2399 81.2262 H 0 0 0 0 0
|
| 47 |
+
20.9021 17.1071 79.8662 H 0 0 0 0 0
|
| 48 |
+
22.1065 14.5081 82.4813 H 0 0 0 0 0
|
| 49 |
+
19.3906 16.7230 78.6108 H 0 0 0 0 0
|
| 50 |
+
17.3259 17.0878 77.1430 H 0 0 0 0 0
|
| 51 |
+
14.8270 17.5485 80.7723 H 0 0 0 0 0
|
| 52 |
+
16.8779 17.1809 82.2327 H 0 0 0 0 0
|
| 53 |
+
13.9518 16.8543 78.2588 H 0 0 0 0 0
|
| 54 |
+
15.0088 17.5086 76.9531 H 0 0 0 0 0
|
| 55 |
+
14.0391 19.1694 79.3020 H 0 0 0 0 0
|
| 56 |
+
12.5265 18.3581 76.9165 H 0 0 0 0 0
|
| 57 |
+
18.7031 24.3575 76.4969 H 0 0 0 0 0
|
| 58 |
+
17.8227 23.1448 78.5890 H 0 0 0 0 0
|
| 59 |
+
16.1946 21.7288 73.9290 H 0 0 0 0 0
|
| 60 |
+
17.8861 23.6523 74.1671 H 0 0 0 0 0
|
| 61 |
+
16.0234 24.9105 76.9186 H 0 0 0 0 0
|
| 62 |
+
15.5338 26.4489 77.7447 H 0 0 0 0 0
|
| 63 |
+
15.5522 26.5543 75.2518 H 0 0 0 0 0
|
| 64 |
+
13.9613 26.9267 76.0169 H 0 0 0 0 0
|
| 65 |
+
13.2011 22.6978 78.9180 H 0 0 0 0 0
|
| 66 |
+
11.4932 21.1793 75.1290 H 0 0 0 0 0
|
| 67 |
+
12.4487 23.1935 73.8880 H 0 0 0 0 0
|
| 68 |
+
14.8215 24.1529 73.2859 H 0 0 0 0 0
|
| 69 |
+
13.2500 24.9610 73.0664 H 0 0 0 0 0
|
| 70 |
+
14.7401 25.9288 73.1839 H 0 0 0 0 0
|
| 71 |
+
1 2 1 0 0 0
|
| 72 |
+
1 5 1 0 0 0
|
| 73 |
+
9 1 1 0 0 0
|
| 74 |
+
2 3 1 0 0 0
|
| 75 |
+
4 3 1 0 0 0
|
| 76 |
+
3 8 2 0 0 0
|
| 77 |
+
5 4 1 0 0 0
|
| 78 |
+
5 6 2 0 0 0
|
| 79 |
+
5 7 2 0 0 0
|
| 80 |
+
10 9 4 0 0 0
|
| 81 |
+
14 9 4 0 0 0
|
| 82 |
+
11 10 4 0 0 0
|
| 83 |
+
12 11 4 0 0 0
|
| 84 |
+
12 13 4 0 0 0
|
| 85 |
+
15 12 1 0 0 0
|
| 86 |
+
13 14 4 0 0 0
|
| 87 |
+
16 15 1 0 0 0
|
| 88 |
+
17 16 1 0 0 0
|
| 89 |
+
16 28 1 0 0 0
|
| 90 |
+
18 17 1 0 0 0
|
| 91 |
+
18 19 2 0 0 0
|
| 92 |
+
18 20 2 0 0 0
|
| 93 |
+
37 18 1 0 0 0
|
| 94 |
+
22 21 4 0 0 0
|
| 95 |
+
26 21 4 0 0 0
|
| 96 |
+
23 22 4 0 0 0
|
| 97 |
+
24 23 4 0 0 0
|
| 98 |
+
27 23 4 0 0 0
|
| 99 |
+
24 25 4 0 0 0
|
| 100 |
+
29 24 4 0 0 0
|
| 101 |
+
25 26 4 0 0 0
|
| 102 |
+
28 27 4 0 0 0
|
| 103 |
+
28 29 4 0 0 0
|
| 104 |
+
31 30 1 0 0 0
|
| 105 |
+
30 35 1 0 0 0
|
| 106 |
+
32 31 1 0 0 0
|
| 107 |
+
32 33 4 0 0 0
|
| 108 |
+
36 32 4 0 0 0
|
| 109 |
+
33 34 1 0 0 0
|
| 110 |
+
33 39 4 0 0 0
|
| 111 |
+
34 35 1 0 0 0
|
| 112 |
+
34 40 1 0 0 0
|
| 113 |
+
36 37 4 0 0 0
|
| 114 |
+
37 38 4 0 0 0
|
| 115 |
+
38 39 4 0 0 0
|
| 116 |
+
1 41 1 0 0 0
|
| 117 |
+
2 42 1 0 0 0
|
| 118 |
+
2 43 1 0 0 0
|
| 119 |
+
4 44 1 0 0 0
|
| 120 |
+
10 45 1 0 0 0
|
| 121 |
+
11 46 1 0 0 0
|
| 122 |
+
13 47 1 0 0 0
|
| 123 |
+
14 48 1 0 0 0
|
| 124 |
+
15 49 1 0 0 0
|
| 125 |
+
15 50 1 0 0 0
|
| 126 |
+
16 51 1 0 0 0
|
| 127 |
+
17 52 1 0 0 0
|
| 128 |
+
21 53 1 0 0 0
|
| 129 |
+
22 54 1 0 0 0
|
| 130 |
+
25 55 1 0 0 0
|
| 131 |
+
26 56 1 0 0 0
|
| 132 |
+
30 57 1 0 0 0
|
| 133 |
+
30 58 1 0 0 0
|
| 134 |
+
35 59 1 0 0 0
|
| 135 |
+
35 60 1 0 0 0
|
| 136 |
+
36 61 1 0 0 0
|
| 137 |
+
38 62 1 0 0 0
|
| 138 |
+
39 63 1 0 0 0
|
| 139 |
+
40 64 1 0 0 0
|
| 140 |
+
40 65 1 0 0 0
|
| 141 |
+
40 66 1 0 0 0
|
| 142 |
+
M END
|
| 143 |
+
$$$$
|
2cnh/2cnh_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2cnh/2cnh_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2dq7/2dq7_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2dq7/2dq7_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2fah/2fah_ligand.mol2
ADDED
|
@@ -0,0 +1,33 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Sun Sep 9 21:50:23 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2fah_ligand
|
| 7 |
+
9 8 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 20.6440 47.5890 2.4790 C.2 1 NON 0.0480
|
| 14 |
+
2 O1A 21.1060 48.0250 1.4000 O.co2 1 NON -0.5669
|
| 15 |
+
3 O1B 19.4400 47.3110 2.6570 O.co2 1 NON -0.5669
|
| 16 |
+
4 C2 21.5890 47.3790 3.6350 C.3 1 NON 0.0528
|
| 17 |
+
5 C3 22.6750 46.4360 3.1960 C.2 1 NON 0.0480
|
| 18 |
+
6 O3A 22.3550 45.2520 2.9600 O.co2 1 NON -0.5669
|
| 19 |
+
7 O3B 23.8420 46.8740 3.0830 O.co2 1 NON -0.5669
|
| 20 |
+
8 H1 21.0436 46.9465 4.4867 H 1 NON 0.0595
|
| 21 |
+
9 H2 22.0309 48.3413 3.9330 H 1 NON 0.0595
|
| 22 |
+
@<TRIPOS>BOND
|
| 23 |
+
1 1 2 ar
|
| 24 |
+
2 1 3 ar
|
| 25 |
+
3 1 4 1
|
| 26 |
+
4 4 5 1
|
| 27 |
+
5 5 6 ar
|
| 28 |
+
6 5 7 ar
|
| 29 |
+
7 4 8 1
|
| 30 |
+
8 4 9 1
|
| 31 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 32 |
+
1 NON 1
|
| 33 |
+
|
2fah/2fah_ligand.sdf
ADDED
|
@@ -0,0 +1,27 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2fah_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
11 10 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
20.6440 47.5890 2.4790 C 0 0 0 0 0
|
| 6 |
+
21.1060 48.0250 1.4000 O 0 0 0 0 0
|
| 7 |
+
19.4400 47.3110 2.6570 O 0 0 0 0 0
|
| 8 |
+
21.5890 47.3790 3.6350 C 0 0 0 0 0
|
| 9 |
+
22.6750 46.4360 3.1960 C 0 0 0 0 0
|
| 10 |
+
22.3550 45.2520 2.9600 O 0 0 0 0 0
|
| 11 |
+
23.8420 46.8740 3.0830 O 0 0 0 0 0
|
| 12 |
+
22.0509 48.1676 1.4922 H 0 0 0 0 0
|
| 13 |
+
21.0510 46.9583 4.4845 H 0 0 0 0 0
|
| 14 |
+
22.0230 48.3314 3.9394 H 0 0 0 0 0
|
| 15 |
+
23.8567 47.8057 3.3140 H 0 0 0 0 0
|
| 16 |
+
1 2 1 0 0 0
|
| 17 |
+
1 3 2 0 0 0
|
| 18 |
+
1 4 1 0 0 0
|
| 19 |
+
4 5 1 0 0 0
|
| 20 |
+
5 6 2 0 0 0
|
| 21 |
+
5 7 1 0 0 0
|
| 22 |
+
2 8 1 0 0 0
|
| 23 |
+
4 9 1 0 0 0
|
| 24 |
+
4 10 1 0 0 0
|
| 25 |
+
7 11 1 0 0 0
|
| 26 |
+
M END
|
| 27 |
+
$$$$
|
2fah/2fah_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2fah/2fah_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2o1v/2o1v_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2o1v/2o1v_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2pqc/2pqc_ligand.mol2
ADDED
|
@@ -0,0 +1,86 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:57 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2pqc_ligand
|
| 7 |
+
35 35 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 -127.4420 32.1270 127.3300 C.2 1 RC1 -0.0206
|
| 14 |
+
2 C2 -127.1060 32.5990 125.9920 C.2 1 RC1 -0.0423
|
| 15 |
+
3 C3 -128.1620 32.5360 124.8600 C.3 1 RC1 0.1415
|
| 16 |
+
4 C4 -129.5960 32.5890 125.4260 C.3 1 RC1 0.1215
|
| 17 |
+
5 C5 -129.7950 31.4570 126.4680 C.3 1 RC1 0.0970
|
| 18 |
+
6 C6 -128.7560 31.5780 127.6310 C.3 1 RC1 0.0036
|
| 19 |
+
7 C7 -126.3830 32.2050 128.4020 C.2 1 RC1 0.0477
|
| 20 |
+
8 O1 -127.9790 31.3100 124.0410 O.3 1 RC1 -0.2592
|
| 21 |
+
9 O2 -130.5180 32.4700 124.3250 O.3 1 RC1 -0.3840
|
| 22 |
+
10 O3 -131.1530 31.4620 127.0060 O.3 1 RC1 -0.3472
|
| 23 |
+
11 O4 -125.2190 32.1160 128.0350 O.co2 1 RC1 -0.5666
|
| 24 |
+
12 O5 -126.7150 32.2950 129.5800 O.co2 1 RC1 -0.5666
|
| 25 |
+
13 P1 -127.1220 31.2190 122.7270 P.3 1 RC1 0.2044
|
| 26 |
+
14 O6 -125.6880 31.1760 123.1160 O.co2 1 RC1 -0.5536
|
| 27 |
+
15 O7 -127.4050 32.4290 121.9230 O.co2 1 RC1 -0.5536
|
| 28 |
+
16 O8 -127.4670 29.9840 121.9820 O.co2 1 RC1 -0.5536
|
| 29 |
+
17 C8 -131.7990 30.1520 126.6990 C.3 1 RC1 0.1809
|
| 30 |
+
18 C9 -132.0900 29.8260 125.2230 C.3 1 RC1 -0.0150
|
| 31 |
+
19 C10 -130.9950 28.9580 127.3080 C.2 1 RC1 0.0931
|
| 32 |
+
20 O9 -130.6980 27.9760 126.5770 O.co2 1 RC1 -0.5436
|
| 33 |
+
21 O10 -130.6680 29.0240 128.4990 O.co2 1 RC1 -0.5436
|
| 34 |
+
22 P2 -133.3300 30.3460 127.6500 P.3 1 RC1 0.0960
|
| 35 |
+
23 O11 -134.4510 30.8250 126.7170 O.co2 1 RC1 -0.5608
|
| 36 |
+
24 O12 -133.1450 31.3290 128.7990 O.co2 1 RC1 -0.5608
|
| 37 |
+
25 O13 -133.6140 28.9120 128.1030 O.co2 1 RC1 -0.5608
|
| 38 |
+
26 H1 -126.1126 32.9959 125.7883 H 1 RC1 0.0595
|
| 39 |
+
27 H2 -128.0175 33.4110 124.2093 H 1 RC1 0.0831
|
| 40 |
+
28 H3 -129.7560 33.5569 125.9236 H 1 RC1 0.0674
|
| 41 |
+
29 H4 -129.6317 30.4953 125.9596 H 1 RC1 0.0643
|
| 42 |
+
30 H5 -129.2064 32.2175 128.4044 H 1 RC1 0.0411
|
| 43 |
+
31 H6 -128.6013 30.5669 128.0355 H 1 RC1 0.0411
|
| 44 |
+
32 H7 -131.4084 32.5181 124.6525 H 1 RC1 0.2103
|
| 45 |
+
33 H8 -131.1410 29.7155 124.6779 H 1 RC1 0.0264
|
| 46 |
+
34 H9 -132.6766 30.6421 124.7760 H 1 RC1 0.0264
|
| 47 |
+
35 H10 -132.6603 28.8875 125.1603 H 1 RC1 0.0264
|
| 48 |
+
@<TRIPOS>BOND
|
| 49 |
+
1 1 2 2
|
| 50 |
+
2 1 6 1
|
| 51 |
+
3 1 7 1
|
| 52 |
+
4 2 3 1
|
| 53 |
+
5 3 4 1
|
| 54 |
+
6 3 8 1
|
| 55 |
+
7 4 5 1
|
| 56 |
+
8 4 9 1
|
| 57 |
+
9 5 6 1
|
| 58 |
+
10 5 10 1
|
| 59 |
+
11 7 11 ar
|
| 60 |
+
12 7 12 ar
|
| 61 |
+
13 8 13 1
|
| 62 |
+
14 10 17 1
|
| 63 |
+
15 13 14 ar
|
| 64 |
+
16 13 15 ar
|
| 65 |
+
17 13 16 ar
|
| 66 |
+
18 17 18 1
|
| 67 |
+
19 17 19 1
|
| 68 |
+
20 17 22 1
|
| 69 |
+
21 19 20 ar
|
| 70 |
+
22 19 21 ar
|
| 71 |
+
23 22 23 ar
|
| 72 |
+
24 22 24 ar
|
| 73 |
+
25 22 25 ar
|
| 74 |
+
26 2 26 1
|
| 75 |
+
27 3 27 1
|
| 76 |
+
28 4 28 1
|
| 77 |
+
29 5 29 1
|
| 78 |
+
30 6 30 1
|
| 79 |
+
31 6 31 1
|
| 80 |
+
32 9 32 1
|
| 81 |
+
33 18 33 1
|
| 82 |
+
34 18 34 1
|
| 83 |
+
35 18 35 1
|
| 84 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 85 |
+
1 RC1 1
|
| 86 |
+
|
2pqc/2pqc_ligand.sdf
ADDED
|
@@ -0,0 +1,88 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2pqc_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
41 41 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-127.4420 32.1270 127.3300 C 0 0 0 0 0
|
| 6 |
+
-127.1060 32.5990 125.9920 C 0 0 0 0 0
|
| 7 |
+
-128.1620 32.5360 124.8600 C 0 0 0 0 0
|
| 8 |
+
-129.5960 32.5890 125.4260 C 0 0 0 0 0
|
| 9 |
+
-129.7950 31.4570 126.4680 C 0 0 0 0 0
|
| 10 |
+
-128.7560 31.5780 127.6310 C 0 0 0 0 0
|
| 11 |
+
-126.3830 32.2050 128.4020 C 0 0 0 0 0
|
| 12 |
+
-127.9790 31.3100 124.0410 O 0 0 0 0 0
|
| 13 |
+
-130.5180 32.4700 124.3250 O 0 0 0 0 0
|
| 14 |
+
-131.1530 31.4620 127.0060 O 0 0 0 0 0
|
| 15 |
+
-125.2190 32.1160 128.0350 O 0 0 0 0 0
|
| 16 |
+
-126.7150 32.2950 129.5800 O 0 0 0 0 0
|
| 17 |
+
-127.1220 31.2190 122.7270 P 0 0 0 0 0
|
| 18 |
+
-125.6880 31.1760 123.1160 O 0 0 0 0 0
|
| 19 |
+
-127.4050 32.4290 121.9230 O 0 0 0 0 0
|
| 20 |
+
-127.4670 29.9840 121.9820 O 0 0 0 0 0
|
| 21 |
+
-131.7990 30.1520 126.6990 C 0 0 0 0 0
|
| 22 |
+
-132.0900 29.8260 125.2230 C 0 0 0 0 0
|
| 23 |
+
-130.9950 28.9580 127.3080 C 0 0 0 0 0
|
| 24 |
+
-130.6980 27.9760 126.5770 O 0 0 0 0 0
|
| 25 |
+
-130.6680 29.0240 128.4990 O 0 0 0 0 0
|
| 26 |
+
-133.3300 30.3460 127.6500 P 0 0 0 0 0
|
| 27 |
+
-134.4510 30.8250 126.7170 O 0 0 0 0 0
|
| 28 |
+
-133.1450 31.3290 128.7990 O 0 0 0 0 0
|
| 29 |
+
-133.6140 28.9120 128.1030 O 0 0 0 0 0
|
| 30 |
+
-126.1117 32.9963 125.7881 H 0 0 0 0 0
|
| 31 |
+
-128.0166 33.4093 124.2241 H 0 0 0 0 0
|
| 32 |
+
-129.7763 33.5339 125.9386 H 0 0 0 0 0
|
| 33 |
+
-129.6346 30.5096 125.9534 H 0 0 0 0 0
|
| 34 |
+
-129.2013 32.2748 128.3411 H 0 0 0 0 0
|
| 35 |
+
-128.5706 30.5544 127.9567 H 0 0 0 0 0
|
| 36 |
+
-130.3656 33.1850 123.7028 H 0 0 0 0 0
|
| 37 |
+
-127.6715 32.3535 129.6382 H 0 0 0 0 0
|
| 38 |
+
-125.5222 30.3862 123.6360 H 0 0 0 0 0
|
| 39 |
+
-127.2732 29.2180 122.5273 H 0 0 0 0 0
|
| 40 |
+
-132.6551 28.8959 125.1622 H 0 0 0 0 0
|
| 41 |
+
-132.6713 30.6353 124.7813 H 0 0 0 0 0
|
| 42 |
+
-131.1489 29.7167 124.6840 H 0 0 0 0 0
|
| 43 |
+
-131.0431 28.1207 125.6929 H 0 0 0 0 0
|
| 44 |
+
-134.5574 30.1977 125.9981 H 0 0 0 0 0
|
| 45 |
+
-133.7192 28.3491 127.3325 H 0 0 0 0 0
|
| 46 |
+
1 2 2 0 0 0
|
| 47 |
+
1 6 1 0 0 0
|
| 48 |
+
1 7 1 0 0 0
|
| 49 |
+
2 3 1 0 0 0
|
| 50 |
+
3 4 1 0 0 0
|
| 51 |
+
3 8 1 0 0 0
|
| 52 |
+
4 5 1 0 0 0
|
| 53 |
+
4 9 1 0 0 0
|
| 54 |
+
5 6 1 0 0 0
|
| 55 |
+
5 10 1 0 0 0
|
| 56 |
+
7 11 2 0 0 0
|
| 57 |
+
7 12 1 0 0 0
|
| 58 |
+
8 13 1 0 0 0
|
| 59 |
+
10 17 1 0 0 0
|
| 60 |
+
13 14 1 0 0 0
|
| 61 |
+
13 15 2 0 0 0
|
| 62 |
+
13 16 1 0 0 0
|
| 63 |
+
17 18 1 0 0 0
|
| 64 |
+
17 19 1 0 0 0
|
| 65 |
+
17 22 1 0 0 0
|
| 66 |
+
19 20 1 0 0 0
|
| 67 |
+
19 21 2 0 0 0
|
| 68 |
+
22 23 1 0 0 0
|
| 69 |
+
22 24 2 0 0 0
|
| 70 |
+
22 25 1 0 0 0
|
| 71 |
+
2 26 1 0 0 0
|
| 72 |
+
3 27 1 0 0 0
|
| 73 |
+
4 28 1 0 0 0
|
| 74 |
+
5 29 1 0 0 0
|
| 75 |
+
6 30 1 0 0 0
|
| 76 |
+
6 31 1 0 0 0
|
| 77 |
+
9 32 1 0 0 0
|
| 78 |
+
12 33 1 0 0 0
|
| 79 |
+
14 34 1 0 0 0
|
| 80 |
+
16 35 1 0 0 0
|
| 81 |
+
18 36 1 0 0 0
|
| 82 |
+
18 37 1 0 0 0
|
| 83 |
+
18 38 1 0 0 0
|
| 84 |
+
20 39 1 0 0 0
|
| 85 |
+
23 40 1 0 0 0
|
| 86 |
+
25 41 1 0 0 0
|
| 87 |
+
M END
|
| 88 |
+
$$$$
|
2pqc/2pqc_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2pqc/2pqc_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2qaf/2qaf_ligand.mol2
ADDED
|
@@ -0,0 +1,81 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Sun Sep 9 21:50:43 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2qaf_ligand
|
| 7 |
+
32 33 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N1 23.8020 -31.9150 -31.3760 N.am 1 NON -0.1592
|
| 14 |
+
2 C2 23.7300 -33.1870 -31.7920 C.2 1 NON 0.3328
|
| 15 |
+
3 N3 22.6930 -33.6280 -32.5120 N.am 1 NON -0.1865
|
| 16 |
+
4 C4 21.7190 -32.7760 -32.8460 C.2 1 NON 0.1822
|
| 17 |
+
5 C5 21.7050 -31.4650 -32.4190 C.2 1 NON 0.0062
|
| 18 |
+
6 C6 22.7990 -31.0610 -31.6700 C.2 1 NON 0.0591
|
| 19 |
+
7 O2 24.5970 -34.0320 -31.5010 O.2 1 NON -0.3815
|
| 20 |
+
8 O4 20.7890 -33.1930 -33.5190 O.2 1 NON -0.4124
|
| 21 |
+
9 C1' 24.9990 -31.4630 -30.6650 C.3 1 NON 0.2059
|
| 22 |
+
10 C2' 25.5080 -32.0950 -29.3890 C.3 1 NON 0.1387
|
| 23 |
+
11 O2' 24.9780 -31.1900 -28.4020 O.3 1 NON -0.3836
|
| 24 |
+
12 C3' 27.0030 -31.8810 -29.5780 C.3 1 NON 0.1149
|
| 25 |
+
13 C4' 27.2580 -32.0670 -31.0660 C.3 1 NON 0.1182
|
| 26 |
+
14 O3' 27.3500 -30.5020 -29.3350 O.3 1 NON -0.3864
|
| 27 |
+
15 O4' 26.0310 -31.6040 -31.6510 O.3 1 NON -0.3363
|
| 28 |
+
16 C5' 27.5930 -33.5280 -31.3950 C.3 1 NON 0.1072
|
| 29 |
+
17 O5' 28.9420 -33.7680 -30.9910 O.3 1 NON -0.2734
|
| 30 |
+
18 P 29.6440 -35.2220 -30.9500 P.3 1 NON 0.2008
|
| 31 |
+
19 O1P 30.5380 -35.1180 -29.7520 O.co2 1 NON -0.5537
|
| 32 |
+
20 O2P 28.6010 -36.2660 -30.7780 O.co2 1 NON -0.5537
|
| 33 |
+
21 O3P 30.4060 -35.3400 -32.2500 O.co2 1 NON -0.5537
|
| 34 |
+
22 H1 22.6468 -34.5853 -32.7975 H 1 NON 0.2259
|
| 35 |
+
23 H2 20.8849 -30.7887 -32.6557 H 1 NON 0.0258
|
| 36 |
+
24 H3 22.8503 -30.0340 -31.3115 H 1 NON 0.1178
|
| 37 |
+
25 H4 24.8432 -30.3994 -30.4316 H 1 NON 0.0997
|
| 38 |
+
26 H5 25.2249 -33.1448 -29.2225 H 1 NON 0.0676
|
| 39 |
+
27 H6 24.0303 -31.1738 -28.4653 H 1 NON 0.2101
|
| 40 |
+
28 H7 27.5922 -32.5684 -28.9533 H 1 NON 0.0648
|
| 41 |
+
29 H8 28.0959 -31.4362 -31.3976 H 1 NON 0.0650
|
| 42 |
+
30 H9 28.2614 -30.3610 -29.5631 H 1 NON 0.2100
|
| 43 |
+
31 H10 27.4898 -33.7013 -32.4763 H 1 NON 0.0639
|
| 44 |
+
32 H11 26.9139 -34.1997 -30.8495 H 1 NON 0.0639
|
| 45 |
+
@<TRIPOS>BOND
|
| 46 |
+
1 1 2 am
|
| 47 |
+
2 1 6 1
|
| 48 |
+
3 1 9 1
|
| 49 |
+
4 2 3 am
|
| 50 |
+
5 2 7 2
|
| 51 |
+
6 3 4 am
|
| 52 |
+
7 4 5 1
|
| 53 |
+
8 4 8 2
|
| 54 |
+
9 5 6 2
|
| 55 |
+
10 9 10 1
|
| 56 |
+
11 9 15 1
|
| 57 |
+
12 10 11 1
|
| 58 |
+
13 10 12 1
|
| 59 |
+
14 12 13 1
|
| 60 |
+
15 12 14 1
|
| 61 |
+
16 13 15 1
|
| 62 |
+
17 13 16 1
|
| 63 |
+
18 16 17 1
|
| 64 |
+
19 17 18 1
|
| 65 |
+
20 18 19 ar
|
| 66 |
+
21 18 20 ar
|
| 67 |
+
22 18 21 ar
|
| 68 |
+
23 3 22 1
|
| 69 |
+
24 5 23 1
|
| 70 |
+
25 6 24 1
|
| 71 |
+
26 9 25 1
|
| 72 |
+
27 10 26 1
|
| 73 |
+
28 11 27 1
|
| 74 |
+
29 12 28 1
|
| 75 |
+
30 13 29 1
|
| 76 |
+
31 14 30 1
|
| 77 |
+
32 16 31 1
|
| 78 |
+
33 16 32 1
|
| 79 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 80 |
+
1 NON 1
|
| 81 |
+
|
2qaf/2qaf_ligand.sdf
ADDED
|
@@ -0,0 +1,75 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2qaf_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
34 35 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
23.8020 -31.9150 -31.3760 N 0 0 0 0 0
|
| 6 |
+
23.7300 -33.1870 -31.7920 C 0 0 0 0 0
|
| 7 |
+
22.6930 -33.6280 -32.5120 N 0 0 0 0 0
|
| 8 |
+
21.7190 -32.7760 -32.8460 C 0 0 0 0 0
|
| 9 |
+
21.7050 -31.4650 -32.4190 C 0 0 0 0 0
|
| 10 |
+
22.7990 -31.0610 -31.6700 C 0 0 0 0 0
|
| 11 |
+
24.5970 -34.0320 -31.5010 O 0 0 0 0 0
|
| 12 |
+
20.7890 -33.1930 -33.5190 O 0 0 0 0 0
|
| 13 |
+
24.9990 -31.4630 -30.6650 C 0 0 0 0 0
|
| 14 |
+
25.5080 -32.0950 -29.3890 C 0 0 0 0 0
|
| 15 |
+
24.9780 -31.1900 -28.4020 O 0 0 0 0 0
|
| 16 |
+
27.0030 -31.8810 -29.5780 C 0 0 0 0 0
|
| 17 |
+
27.2580 -32.0670 -31.0660 C 0 0 0 0 0
|
| 18 |
+
27.3500 -30.5020 -29.3350 O 0 0 0 0 0
|
| 19 |
+
26.0310 -31.6040 -31.6510 O 0 0 0 0 0
|
| 20 |
+
27.5930 -33.5280 -31.3950 C 0 0 0 0 0
|
| 21 |
+
28.9420 -33.7680 -30.9910 O 0 0 0 0 0
|
| 22 |
+
29.6440 -35.2220 -30.9500 P 0 0 0 0 0
|
| 23 |
+
30.5380 -35.1180 -29.7520 O 0 0 0 0 0
|
| 24 |
+
28.6010 -36.2660 -30.7780 O 0 0 0 0 0
|
| 25 |
+
30.4060 -35.3400 -32.2500 O 0 0 0 0 0
|
| 26 |
+
22.6459 -34.6044 -32.8032 H 0 0 0 0 0
|
| 27 |
+
20.8842 -30.7881 -32.6559 H 0 0 0 0 0
|
| 28 |
+
22.8504 -30.0330 -31.3112 H 0 0 0 0 0
|
| 29 |
+
24.7165 -30.4853 -30.2747 H 0 0 0 0 0
|
| 30 |
+
25.2662 -33.1289 -29.1428 H 0 0 0 0 0
|
| 31 |
+
25.2363 -31.4864 -27.5262 H 0 0 0 0 0
|
| 32 |
+
27.5561 -32.5487 -28.9174 H 0 0 0 0 0
|
| 33 |
+
28.1211 -31.5223 -31.4487 H 0 0 0 0 0
|
| 34 |
+
28.2948 -30.3844 -29.4583 H 0 0 0 0 0
|
| 35 |
+
27.4796 -33.7110 -32.4635 H 0 0 0 0 0
|
| 36 |
+
26.9150 -34.1996 -30.8684 H 0 0 0 0 0
|
| 37 |
+
31.1954 -34.4349 -29.9030 H 0 0 0 0 0
|
| 38 |
+
31.0615 -34.6404 -32.3001 H 0 0 0 0 0
|
| 39 |
+
1 2 1 0 0 0
|
| 40 |
+
1 6 1 0 0 0
|
| 41 |
+
1 9 1 0 0 0
|
| 42 |
+
2 3 1 0 0 0
|
| 43 |
+
2 7 2 0 0 0
|
| 44 |
+
3 4 1 0 0 0
|
| 45 |
+
4 5 1 0 0 0
|
| 46 |
+
4 8 2 0 0 0
|
| 47 |
+
5 6 2 0 0 0
|
| 48 |
+
9 10 1 0 0 0
|
| 49 |
+
9 15 1 0 0 0
|
| 50 |
+
10 11 1 0 0 0
|
| 51 |
+
10 12 1 0 0 0
|
| 52 |
+
12 13 1 0 0 0
|
| 53 |
+
12 14 1 0 0 0
|
| 54 |
+
13 15 1 0 0 0
|
| 55 |
+
13 16 1 0 0 0
|
| 56 |
+
16 17 1 0 0 0
|
| 57 |
+
17 18 1 0 0 0
|
| 58 |
+
18 19 1 0 0 0
|
| 59 |
+
18 20 2 0 0 0
|
| 60 |
+
18 21 1 0 0 0
|
| 61 |
+
3 22 1 0 0 0
|
| 62 |
+
5 23 1 0 0 0
|
| 63 |
+
6 24 1 0 0 0
|
| 64 |
+
9 25 1 0 0 0
|
| 65 |
+
10 26 1 0 0 0
|
| 66 |
+
11 27 1 0 0 0
|
| 67 |
+
12 28 1 0 0 0
|
| 68 |
+
13 29 1 0 0 0
|
| 69 |
+
14 30 1 0 0 0
|
| 70 |
+
16 31 1 0 0 0
|
| 71 |
+
16 32 1 0 0 0
|
| 72 |
+
19 33 1 0 0 0
|
| 73 |
+
21 34 1 0 0 0
|
| 74 |
+
M END
|
| 75 |
+
$$$$
|
2qaf/2qaf_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2qaf/2qaf_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2qnp/2qnp_ligand.mol2
ADDED
|
@@ -0,0 +1,162 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:57 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2qnp_ligand
|
| 7 |
+
71 75 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 15.2980 19.1990 -1.7390 C.ar 1 QN2 -0.0599
|
| 14 |
+
2 C17 16.3380 19.6680 -2.5470 C.ar 1 QN2 -0.0351
|
| 15 |
+
3 C26 16.1210 19.9560 -3.8860 C.ar 1 QN2 0.1085
|
| 16 |
+
4 C19 14.8980 19.7400 -4.5270 C.ar 1 QN2 -0.0351
|
| 17 |
+
5 C3 13.8700 19.2120 -3.7140 C.ar 1 QN2 -0.0599
|
| 18 |
+
6 C4 14.0730 18.9590 -2.3690 C.ar 1 QN2 -0.0616
|
| 19 |
+
7 S8 17.4690 20.6260 -4.8430 S.o2 1 QN2 0.0728
|
| 20 |
+
8 N28 17.1950 22.3030 -4.5200 N.am 1 QN2 -0.2123
|
| 21 |
+
9 C7 17.6520 22.9060 -3.2900 C.3 1 QN2 0.0650
|
| 22 |
+
10 C12 19.0420 23.4980 -3.1970 C.ar 1 QN2 -0.0218
|
| 23 |
+
11 C14 19.2430 24.4300 -2.1670 C.ar 1 QN2 -0.0559
|
| 24 |
+
12 C30 20.4790 25.0270 -1.9590 C.ar 1 QN2 -0.0575
|
| 25 |
+
13 C31 21.5030 24.7170 -2.8430 C.ar 1 QN2 0.0023
|
| 26 |
+
14 I2 23.3480 25.5540 -2.5420 I 1 QN2 -0.0552
|
| 27 |
+
15 C29 21.3250 23.8270 -3.8880 C.ar 1 QN2 -0.0575
|
| 28 |
+
16 C13 20.0870 23.2010 -4.0600 C.ar 1 QN2 -0.0559
|
| 29 |
+
17 C23 16.4020 23.0880 -5.4550 C.3 1 QN2 0.1076
|
| 30 |
+
18 C24 16.9870 24.4730 -5.8650 C.3 1 QN2 0.1076
|
| 31 |
+
19 N32 16.9530 24.6100 -7.3240 N.am 1 QN2 -0.2123
|
| 32 |
+
20 S9 18.3990 24.4210 -8.1760 S.o2 1 QN2 0.0728
|
| 33 |
+
21 O11 19.1390 23.3670 -7.4750 O.2 1 QN2 -0.1499
|
| 34 |
+
22 C27 19.4050 25.8510 -8.2430 C.ar 1 QN2 0.1085
|
| 35 |
+
23 C18 20.7360 25.7180 -7.7900 C.ar 1 QN2 -0.0351
|
| 36 |
+
24 C2 21.5910 26.8250 -7.8290 C.ar 1 QN2 -0.0599
|
| 37 |
+
25 C6 21.1310 28.0640 -8.2980 C.ar 1 QN2 -0.0616
|
| 38 |
+
26 C5 19.8130 28.2030 -8.7580 C.ar 1 QN2 -0.0599
|
| 39 |
+
27 C20 18.9830 27.0750 -8.7480 C.ar 1 QN2 -0.0351
|
| 40 |
+
28 O40 18.0870 24.1310 -9.5870 O.2 1 QN2 -0.1499
|
| 41 |
+
29 C33 15.6970 24.8170 -8.0700 C.3 1 QN2 0.0650
|
| 42 |
+
30 C34 14.9150 23.5050 -8.3500 C.ar 1 QN2 -0.0218
|
| 43 |
+
31 C38 13.5870 23.3820 -7.9110 C.ar 1 QN2 -0.0559
|
| 44 |
+
32 C39 12.8270 22.2260 -8.1390 C.ar 1 QN2 -0.0575
|
| 45 |
+
33 C37 13.4230 21.1660 -8.8270 C.ar 1 QN2 0.0023
|
| 46 |
+
34 I1 12.4060 19.4040 -9.2050 I 1 QN2 -0.0552
|
| 47 |
+
35 C36 14.7510 21.2650 -9.2470 C.ar 1 QN2 -0.0575
|
| 48 |
+
36 C35 15.4930 22.4190 -9.0300 C.ar 1 QN2 -0.0559
|
| 49 |
+
37 C25 16.1870 25.4370 -4.9770 C.3 1 QN2 -0.0110
|
| 50 |
+
38 N22 14.8400 24.8350 -4.8270 N.4 1 QN2 0.2298
|
| 51 |
+
39 C21 15.0200 23.3860 -4.7830 C.3 1 QN2 -0.0110
|
| 52 |
+
40 O41 18.6690 20.2080 -4.1580 O.2 1 QN2 -0.1499
|
| 53 |
+
41 O10 17.2300 20.3500 -6.2270 O.2 1 QN2 -0.1499
|
| 54 |
+
42 H1 15.4345 19.0298 -0.6770 H 1 QN2 0.0618
|
| 55 |
+
43 H2 17.3253 19.8081 -2.1220 H 1 QN2 0.0637
|
| 56 |
+
44 H3 14.7481 19.9626 -5.5773 H 1 QN2 0.0637
|
| 57 |
+
45 H4 12.9018 19.0007 -4.1534 H 1 QN2 0.0618
|
| 58 |
+
46 H5 13.2530 18.5604 -1.7826 H 1 QN2 0.0618
|
| 59 |
+
47 H6 17.5876 22.1286 -2.5145 H 1 QN2 0.0646
|
| 60 |
+
48 H7 16.9472 23.7173 -3.0554 H 1 QN2 0.0646
|
| 61 |
+
49 H8 18.4139 24.6897 -1.5188 H 1 QN2 0.0564
|
| 62 |
+
50 H9 20.6388 25.7120 -1.1342 H 1 QN2 0.0627
|
| 63 |
+
51 H10 22.1413 23.6165 -4.5695 H 1 QN2 0.0627
|
| 64 |
+
52 H11 19.9442 22.4873 -4.8633 H 1 QN2 0.0564
|
| 65 |
+
53 H12 16.2582 22.4886 -6.3660 H 1 QN2 0.0590
|
| 66 |
+
54 H13 18.0444 24.5400 -5.5694 H 1 QN2 0.0590
|
| 67 |
+
55 H14 21.0926 24.7655 -7.4149 H 1 QN2 0.0637
|
| 68 |
+
56 H15 22.6170 26.7241 -7.4941 H 1 QN2 0.0618
|
| 69 |
+
57 H16 21.7974 28.9189 -8.3051 H 1 QN2 0.0618
|
| 70 |
+
58 H17 19.4462 29.1595 -9.1123 H 1 QN2 0.0618
|
| 71 |
+
59 H18 17.9787 27.1594 -9.1472 H 1 QN2 0.0637
|
| 72 |
+
60 H19 15.9389 25.2896 -9.0334 H 1 QN2 0.0646
|
| 73 |
+
61 H20 15.0515 25.4879 -7.4842 H 1 QN2 0.0646
|
| 74 |
+
62 H21 13.1336 24.2094 -7.3773 H 1 QN2 0.0564
|
| 75 |
+
63 H22 11.8030 22.1564 -7.7903 H 1 QN2 0.0627
|
| 76 |
+
64 H23 15.2122 20.4243 -9.7526 H 1 QN2 0.0627
|
| 77 |
+
65 H24 16.5155 22.4820 -9.3843 H 1 QN2 0.0564
|
| 78 |
+
66 H25 16.1127 26.4246 -5.4557 H 1 QN2 0.0833
|
| 79 |
+
67 H26 16.6702 25.5412 -3.9944 H 1 QN2 0.0833
|
| 80 |
+
68 H27 14.2590 25.0876 -5.6110 H 1 QN2 0.2015
|
| 81 |
+
69 H28 14.4107 25.1562 -3.9734 H 1 QN2 0.2015
|
| 82 |
+
70 H29 15.0210 23.0349 -3.7405 H 1 QN2 0.0833
|
| 83 |
+
71 H30 14.2123 22.8860 -5.3376 H 1 QN2 0.0833
|
| 84 |
+
@<TRIPOS>BOND
|
| 85 |
+
1 1 2 ar
|
| 86 |
+
2 1 6 ar
|
| 87 |
+
3 2 3 ar
|
| 88 |
+
4 3 4 ar
|
| 89 |
+
5 3 7 1
|
| 90 |
+
6 4 5 ar
|
| 91 |
+
7 5 6 ar
|
| 92 |
+
8 7 8 am
|
| 93 |
+
9 7 40 2
|
| 94 |
+
10 7 41 2
|
| 95 |
+
11 8 9 1
|
| 96 |
+
12 8 17 1
|
| 97 |
+
13 9 10 1
|
| 98 |
+
14 10 11 ar
|
| 99 |
+
15 10 16 ar
|
| 100 |
+
16 11 12 ar
|
| 101 |
+
17 12 13 ar
|
| 102 |
+
18 13 14 1
|
| 103 |
+
19 13 15 ar
|
| 104 |
+
20 15 16 ar
|
| 105 |
+
21 17 18 1
|
| 106 |
+
22 17 39 1
|
| 107 |
+
23 18 19 1
|
| 108 |
+
24 18 37 1
|
| 109 |
+
25 19 20 am
|
| 110 |
+
26 19 29 1
|
| 111 |
+
27 20 21 2
|
| 112 |
+
28 20 22 1
|
| 113 |
+
29 20 28 2
|
| 114 |
+
30 22 23 ar
|
| 115 |
+
31 22 27 ar
|
| 116 |
+
32 23 24 ar
|
| 117 |
+
33 24 25 ar
|
| 118 |
+
34 25 26 ar
|
| 119 |
+
35 26 27 ar
|
| 120 |
+
36 29 30 1
|
| 121 |
+
37 30 31 ar
|
| 122 |
+
38 30 36 ar
|
| 123 |
+
39 31 32 ar
|
| 124 |
+
40 32 33 ar
|
| 125 |
+
41 33 34 1
|
| 126 |
+
42 33 35 ar
|
| 127 |
+
43 35 36 ar
|
| 128 |
+
44 37 38 1
|
| 129 |
+
45 38 39 1
|
| 130 |
+
46 1 42 1
|
| 131 |
+
47 2 43 1
|
| 132 |
+
48 4 44 1
|
| 133 |
+
49 5 45 1
|
| 134 |
+
50 6 46 1
|
| 135 |
+
51 9 47 1
|
| 136 |
+
52 9 48 1
|
| 137 |
+
53 11 49 1
|
| 138 |
+
54 12 50 1
|
| 139 |
+
55 15 51 1
|
| 140 |
+
56 16 52 1
|
| 141 |
+
57 17 53 1
|
| 142 |
+
58 18 54 1
|
| 143 |
+
59 23 55 1
|
| 144 |
+
60 24 56 1
|
| 145 |
+
61 25 57 1
|
| 146 |
+
62 26 58 1
|
| 147 |
+
63 27 59 1
|
| 148 |
+
64 29 60 1
|
| 149 |
+
65 29 61 1
|
| 150 |
+
66 31 62 1
|
| 151 |
+
67 32 63 1
|
| 152 |
+
68 35 64 1
|
| 153 |
+
69 36 65 1
|
| 154 |
+
70 37 66 1
|
| 155 |
+
71 37 67 1
|
| 156 |
+
72 38 68 1
|
| 157 |
+
73 38 69 1
|
| 158 |
+
74 39 70 1
|
| 159 |
+
75 39 71 1
|
| 160 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 161 |
+
1 QN2 1
|
| 162 |
+
|
2qnp/2qnp_ligand.sdf
ADDED
|
@@ -0,0 +1,152 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2qnp_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
71 75 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
15.2980 19.1990 -1.7390 C 0 0 0 0 0
|
| 6 |
+
16.3380 19.6680 -2.5470 C 0 0 0 0 0
|
| 7 |
+
16.1210 19.9560 -3.8860 C 0 0 0 0 0
|
| 8 |
+
14.8980 19.7400 -4.5270 C 0 0 0 0 0
|
| 9 |
+
13.8700 19.2120 -3.7140 C 0 0 0 0 0
|
| 10 |
+
14.0730 18.9590 -2.3690 C 0 0 0 0 0
|
| 11 |
+
17.4690 20.6260 -4.8430 S 0 0 0 0 0
|
| 12 |
+
17.1950 22.3030 -4.5200 N 0 0 0 0 0
|
| 13 |
+
17.6520 22.9060 -3.2900 C 0 0 0 0 0
|
| 14 |
+
19.0420 23.4980 -3.1970 C 0 0 0 0 0
|
| 15 |
+
19.2430 24.4300 -2.1670 C 0 0 0 0 0
|
| 16 |
+
20.4790 25.0270 -1.9590 C 0 0 0 0 0
|
| 17 |
+
21.5030 24.7170 -2.8430 C 0 0 0 0 0
|
| 18 |
+
23.3480 25.5540 -2.5420 I 0 0 0 0 0
|
| 19 |
+
21.3250 23.8270 -3.8880 C 0 0 0 0 0
|
| 20 |
+
20.0870 23.2010 -4.0600 C 0 0 0 0 0
|
| 21 |
+
16.4020 23.0880 -5.4550 C 0 0 0 0 0
|
| 22 |
+
16.9870 24.4730 -5.8650 C 0 0 0 0 0
|
| 23 |
+
16.9530 24.6100 -7.3240 N 0 0 0 0 0
|
| 24 |
+
18.3990 24.4210 -8.1760 S 0 0 0 0 0
|
| 25 |
+
19.1390 23.3670 -7.4750 O 0 0 0 0 0
|
| 26 |
+
19.4050 25.8510 -8.2430 C 0 0 0 0 0
|
| 27 |
+
20.7360 25.7180 -7.7900 C 0 0 0 0 0
|
| 28 |
+
21.5910 26.8250 -7.8290 C 0 0 0 0 0
|
| 29 |
+
21.1310 28.0640 -8.2980 C 0 0 0 0 0
|
| 30 |
+
19.8130 28.2030 -8.7580 C 0 0 0 0 0
|
| 31 |
+
18.9830 27.0750 -8.7480 C 0 0 0 0 0
|
| 32 |
+
18.0870 24.1310 -9.5870 O 0 0 0 0 0
|
| 33 |
+
15.6970 24.8170 -8.0700 C 0 0 0 0 0
|
| 34 |
+
14.9150 23.5050 -8.3500 C 0 0 0 0 0
|
| 35 |
+
13.5870 23.3820 -7.9110 C 0 0 0 0 0
|
| 36 |
+
12.8270 22.2260 -8.1390 C 0 0 0 0 0
|
| 37 |
+
13.4230 21.1660 -8.8270 C 0 0 0 0 0
|
| 38 |
+
12.4060 19.4040 -9.2050 I 0 0 0 0 0
|
| 39 |
+
14.7510 21.2650 -9.2470 C 0 0 0 0 0
|
| 40 |
+
15.4930 22.4190 -9.0300 C 0 0 0 0 0
|
| 41 |
+
16.1870 25.4370 -4.9770 C 0 0 0 0 0
|
| 42 |
+
14.8400 24.8350 -4.8270 N 0 3 0 0 0
|
| 43 |
+
15.0200 23.3860 -4.7830 C 0 0 0 0 0
|
| 44 |
+
18.6690 20.2080 -4.1580 O 0 0 0 0 0
|
| 45 |
+
17.2300 20.3500 -6.2270 O 0 0 0 0 0
|
| 46 |
+
15.4352 19.0289 -0.6711 H 0 0 0 0 0
|
| 47 |
+
17.3308 19.8089 -2.1196 H 0 0 0 0 0
|
| 48 |
+
14.7473 19.9638 -5.5831 H 0 0 0 0 0
|
| 49 |
+
12.8965 18.9995 -4.1558 H 0 0 0 0 0
|
| 50 |
+
13.2485 18.5582 -1.7794 H 0 0 0 0 0
|
| 51 |
+
17.6613 22.0838 -2.5744 H 0 0 0 0 0
|
| 52 |
+
16.9867 23.7570 -3.1441 H 0 0 0 0 0
|
| 53 |
+
18.4093 24.6911 -1.5152 H 0 0 0 0 0
|
| 54 |
+
20.6397 25.7158 -1.1296 H 0 0 0 0 0
|
| 55 |
+
22.1458 23.6154 -4.5732 H 0 0 0 0 0
|
| 56 |
+
19.9434 22.4834 -4.8678 H 0 0 0 0 0
|
| 57 |
+
16.3603 22.4831 -6.3608 H 0 0 0 0 0
|
| 58 |
+
18.0451 24.6657 -5.6879 H 0 0 0 0 0
|
| 59 |
+
21.0946 24.7603 -7.4128 H 0 0 0 0 0
|
| 60 |
+
22.6227 26.7235 -7.4922 H 0 0 0 0 0
|
| 61 |
+
21.8011 28.9236 -8.3052 H 0 0 0 0 0
|
| 62 |
+
19.4442 29.1648 -9.1143 H 0 0 0 0 0
|
| 63 |
+
17.9732 27.1599 -9.1494 H 0 0 0 0 0
|
| 64 |
+
15.9583 25.2532 -9.0341 H 0 0 0 0 0
|
| 65 |
+
15.0568 25.4547 -7.4604 H 0 0 0 0 0
|
| 66 |
+
13.1311 24.2140 -7.3744 H 0 0 0 0 0
|
| 67 |
+
11.7973 22.1560 -7.7884 H 0 0 0 0 0
|
| 68 |
+
15.2147 20.4197 -9.7554 H 0 0 0 0 0
|
| 69 |
+
16.5212 22.4823 -9.3862 H 0 0 0 0 0
|
| 70 |
+
16.1278 26.4287 -5.4255 H 0 0 0 0 0
|
| 71 |
+
16.6684 25.5721 -4.0084 H 0 0 0 0 0
|
| 72 |
+
14.2383 25.0997 -5.6070 H 0 0 0 0 0
|
| 73 |
+
14.3895 25.1680 -3.9746 H 0 0 0 0 0
|
| 74 |
+
14.9993 23.0216 -3.7559 H 0 0 0 0 0
|
| 75 |
+
14.2127 22.8767 -5.3093 H 0 0 0 0 0
|
| 76 |
+
1 2 4 0 0 0
|
| 77 |
+
1 6 4 0 0 0
|
| 78 |
+
2 3 4 0 0 0
|
| 79 |
+
3 4 4 0 0 0
|
| 80 |
+
3 7 1 0 0 0
|
| 81 |
+
4 5 4 0 0 0
|
| 82 |
+
5 6 4 0 0 0
|
| 83 |
+
7 8 1 0 0 0
|
| 84 |
+
7 40 2 0 0 0
|
| 85 |
+
7 41 2 0 0 0
|
| 86 |
+
8 9 1 0 0 0
|
| 87 |
+
8 17 1 0 0 0
|
| 88 |
+
9 10 1 0 0 0
|
| 89 |
+
10 11 4 0 0 0
|
| 90 |
+
10 16 4 0 0 0
|
| 91 |
+
11 12 4 0 0 0
|
| 92 |
+
12 13 4 0 0 0
|
| 93 |
+
13 14 1 0 0 0
|
| 94 |
+
13 15 4 0 0 0
|
| 95 |
+
15 16 4 0 0 0
|
| 96 |
+
17 18 1 0 0 0
|
| 97 |
+
17 39 1 0 0 0
|
| 98 |
+
18 19 1 0 0 0
|
| 99 |
+
18 37 1 0 0 0
|
| 100 |
+
19 20 1 0 0 0
|
| 101 |
+
19 29 1 0 0 0
|
| 102 |
+
20 21 2 0 0 0
|
| 103 |
+
20 22 1 0 0 0
|
| 104 |
+
20 28 2 0 0 0
|
| 105 |
+
22 23 4 0 0 0
|
| 106 |
+
22 27 4 0 0 0
|
| 107 |
+
23 24 4 0 0 0
|
| 108 |
+
24 25 4 0 0 0
|
| 109 |
+
25 26 4 0 0 0
|
| 110 |
+
26 27 4 0 0 0
|
| 111 |
+
29 30 1 0 0 0
|
| 112 |
+
30 31 4 0 0 0
|
| 113 |
+
30 36 4 0 0 0
|
| 114 |
+
31 32 4 0 0 0
|
| 115 |
+
32 33 4 0 0 0
|
| 116 |
+
33 34 1 0 0 0
|
| 117 |
+
33 35 4 0 0 0
|
| 118 |
+
35 36 4 0 0 0
|
| 119 |
+
37 38 1 0 0 0
|
| 120 |
+
38 39 1 0 0 0
|
| 121 |
+
1 42 1 0 0 0
|
| 122 |
+
2 43 1 0 0 0
|
| 123 |
+
4 44 1 0 0 0
|
| 124 |
+
5 45 1 0 0 0
|
| 125 |
+
6 46 1 0 0 0
|
| 126 |
+
9 47 1 0 0 0
|
| 127 |
+
9 48 1 0 0 0
|
| 128 |
+
11 49 1 0 0 0
|
| 129 |
+
12 50 1 0 0 0
|
| 130 |
+
15 51 1 0 0 0
|
| 131 |
+
16 52 1 0 0 0
|
| 132 |
+
17 53 1 0 0 0
|
| 133 |
+
18 54 1 0 0 0
|
| 134 |
+
23 55 1 0 0 0
|
| 135 |
+
24 56 1 0 0 0
|
| 136 |
+
25 57 1 0 0 0
|
| 137 |
+
26 58 1 0 0 0
|
| 138 |
+
27 59 1 0 0 0
|
| 139 |
+
29 60 1 0 0 0
|
| 140 |
+
29 61 1 0 0 0
|
| 141 |
+
31 62 1 0 0 0
|
| 142 |
+
32 63 1 0 0 0
|
| 143 |
+
35 64 1 0 0 0
|
| 144 |
+
36 65 1 0 0 0
|
| 145 |
+
37 66 1 0 0 0
|
| 146 |
+
37 67 1 0 0 0
|
| 147 |
+
38 68 1 0 0 0
|
| 148 |
+
38 69 1 0 0 0
|
| 149 |
+
39 70 1 0 0 0
|
| 150 |
+
39 71 1 0 0 0
|
| 151 |
+
M END
|
| 152 |
+
$$$$
|
2qnp/2qnp_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2qnp/2qnp_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2r3t/2r3t_ligand.mol2
ADDED
|
@@ -0,0 +1,178 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
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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 21:12:57 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2r3t_ligand
|
| 7 |
+
79 83 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 -8.8560 15.2040 -14.5190 C.ar 1 G4G -0.0401
|
| 14 |
+
2 O2 -16.6750 24.2070 -22.0810 O.2 1 G4G -0.3849
|
| 15 |
+
3 N2 -5.3090 14.6220 -15.4730 N.am 1 G4G -0.3001
|
| 16 |
+
4 C2 -14.0280 23.7510 -21.1890 C.ar 1 G4G -0.0401
|
| 17 |
+
5 O1 -6.9840 13.1880 -15.0080 O.2 1 G4G -0.3849
|
| 18 |
+
6 N1 -17.1320 25.4280 -20.2760 N.am 1 G4G -0.3001
|
| 19 |
+
7 C3 -7.2560 16.7100 -15.6670 C.ar 1 G4G -0.0401
|
| 20 |
+
8 C4 -7.5770 15.4330 -15.1340 C.ar 1 G4G 0.0498
|
| 21 |
+
9 C5 -15.0750 23.7590 -18.9610 C.ar 1 G4G -0.0401
|
| 22 |
+
10 C6 -15.0980 24.0630 -20.3340 C.ar 1 G4G 0.0498
|
| 23 |
+
11 C7 -13.2480 18.2880 -15.1280 C.3 1 G4G 0.0639
|
| 24 |
+
12 C8 -16.3710 24.5780 -20.9630 C.2 1 G4G 0.2025
|
| 25 |
+
13 S8 -10.5910 18.8980 -14.8950 S.o2 1 G4G 0.0746
|
| 26 |
+
14 C9 -6.6000 14.3370 -15.2080 C.2 1 G4G 0.2025
|
| 27 |
+
15 S9 -11.3000 22.2570 -18.5320 S.o2 1 G4G 0.0746
|
| 28 |
+
16 O10 -10.0180 20.0970 -15.4980 O.2 1 G4G -0.1494
|
| 29 |
+
17 O11 -11.4040 22.5550 -17.1220 O.2 1 G4G -0.1494
|
| 30 |
+
18 C12 -14.0340 19.6180 -14.9870 C.ar 1 G4G -0.0244
|
| 31 |
+
19 C13 -13.3550 20.7890 -14.5110 C.ar 1 G4G -0.0588
|
| 32 |
+
20 C14 -15.4240 19.6830 -15.3130 C.ar 1 G4G -0.0588
|
| 33 |
+
21 C17 -9.8060 16.2640 -14.4470 C.ar 1 G4G -0.0295
|
| 34 |
+
22 C18 -12.8310 23.2050 -20.6520 C.ar 1 G4G -0.0295
|
| 35 |
+
23 C19 -8.2030 17.7640 -15.5770 C.ar 1 G4G -0.0295
|
| 36 |
+
24 C20 -13.8760 23.2230 -18.4170 C.ar 1 G4G -0.0295
|
| 37 |
+
25 C21 -12.3390 17.4940 -18.1480 C.3 1 G4G -0.0110
|
| 38 |
+
26 N22 -13.7340 17.9410 -18.4250 N.4 1 G4G 0.2298
|
| 39 |
+
27 C23 -11.7160 18.6200 -17.3100 C.3 1 G4G 0.1075
|
| 40 |
+
28 C24 -12.4380 19.9220 -17.8440 C.3 1 G4G 0.1075
|
| 41 |
+
29 C25 -13.7880 19.4270 -18.4500 C.3 1 G4G -0.0110
|
| 42 |
+
30 C26 -9.4750 17.5470 -14.9670 C.ar 1 G4G 0.1128
|
| 43 |
+
31 C27 -12.7730 22.9430 -19.2640 C.ar 1 G4G 0.1128
|
| 44 |
+
32 N28 -11.9680 18.5480 -15.8340 N.am 1 G4G -0.2123
|
| 45 |
+
33 C29 -14.1250 21.9950 -14.4160 C.ar 1 G4G -0.0685
|
| 46 |
+
34 C30 -16.1880 20.8870 -15.2230 C.ar 1 G4G -0.0685
|
| 47 |
+
35 C31 -15.5070 22.0490 -14.7570 C.ar 1 G4G -0.0687
|
| 48 |
+
36 N32 -11.5950 20.6110 -18.8790 N.am 1 G4G -0.2123
|
| 49 |
+
37 C33 -11.1050 19.9900 -20.1360 C.3 1 G4G 0.0639
|
| 50 |
+
38 C34 -9.7930 19.2250 -20.0450 C.ar 1 G4G -0.0244
|
| 51 |
+
39 C35 -8.8670 19.5250 -19.0210 C.ar 1 G4G -0.0588
|
| 52 |
+
40 C36 -7.6590 18.7640 -18.9940 C.ar 1 G4G -0.0685
|
| 53 |
+
41 C37 -7.4070 17.7830 -19.9920 C.ar 1 G4G -0.0687
|
| 54 |
+
42 C38 -9.5610 18.2190 -21.0240 C.ar 1 G4G -0.0588
|
| 55 |
+
43 C39 -8.3600 17.4650 -20.9910 C.ar 1 G4G -0.0685
|
| 56 |
+
44 O40 -10.2400 22.7050 -19.4280 O.2 1 G4G -0.1494
|
| 57 |
+
45 O41 -11.0080 18.9390 -13.4720 O.2 1 G4G -0.1494
|
| 58 |
+
46 H1 -9.0970 14.2288 -14.1116 H 1 G4G 0.0670
|
| 59 |
+
47 H2 -5.0283 15.5686 -15.6314 H 1 G4G 0.1808
|
| 60 |
+
48 H3 -4.6323 13.8867 -15.5112 H 1 G4G 0.1808
|
| 61 |
+
49 H4 -14.1152 23.9262 -22.2552 H 1 G4G 0.0670
|
| 62 |
+
50 H5 -16.8573 25.7159 -19.3586 H 1 G4G 0.1808
|
| 63 |
+
51 H6 -17.9782 25.7784 -20.6776 H 1 G4G 0.1808
|
| 64 |
+
52 H7 -6.2949 16.8786 -16.1391 H 1 G4G 0.0670
|
| 65 |
+
53 H8 -15.9449 23.9282 -18.3367 H 1 G4G 0.0670
|
| 66 |
+
54 H9 -13.8459 17.5670 -15.7046 H 1 G4G 0.0641
|
| 67 |
+
55 H10 -13.0399 17.8763 -14.1294 H 1 G4G 0.0641
|
| 68 |
+
56 H11 -12.3069 20.7632 -14.2355 H 1 G4G 0.0557
|
| 69 |
+
57 H12 -15.9210 18.7781 -15.6434 H 1 G4G 0.0557
|
| 70 |
+
58 H13 -10.7776 16.0937 -13.9976 H 1 G4G 0.0649
|
| 71 |
+
59 H14 -11.9818 22.9942 -21.2920 H 1 G4G 0.0649
|
| 72 |
+
60 H15 -7.9578 18.7420 -15.9750 H 1 G4G 0.0649
|
| 73 |
+
61 H16 -13.8044 23.0279 -17.3531 H 1 G4G 0.0649
|
| 74 |
+
62 H17 -11.7831 17.3593 -19.0876 H 1 G4G 0.0833
|
| 75 |
+
63 H18 -12.3411 16.5493 -17.5844 H 1 G4G 0.0833
|
| 76 |
+
64 H19 -14.3463 17.5955 -17.7027 H 1 G4G 0.2015
|
| 77 |
+
65 H20 -14.0306 17.5798 -19.3181 H 1 G4G 0.2015
|
| 78 |
+
66 H21 -10.6311 18.6585 -17.4874 H 1 G4G 0.0590
|
| 79 |
+
67 H22 -12.6286 20.6187 -17.0144 H 1 G4G 0.0590
|
| 80 |
+
68 H23 -14.6327 19.7881 -17.8449 H 1 G4G 0.0833
|
| 81 |
+
69 H24 -13.8968 19.7873 -19.4836 H 1 G4G 0.0833
|
| 82 |
+
70 H25 -13.6370 22.8996 -14.0717 H 1 G4G 0.0599
|
| 83 |
+
71 H26 -17.2366 20.9153 -15.4964 H 1 G4G 0.0599
|
| 84 |
+
72 H27 -16.0467 22.9842 -14.6610 H 1 G4G 0.0559
|
| 85 |
+
73 H28 -10.9740 20.7924 -20.8770 H 1 G4G 0.0641
|
| 86 |
+
74 H29 -11.8773 19.2896 -20.4866 H 1 G4G 0.0641
|
| 87 |
+
75 H30 -9.0648 20.2988 -18.2881 H 1 G4G 0.0557
|
| 88 |
+
76 H31 -6.9309 18.9349 -18.2093 H 1 G4G 0.0599
|
| 89 |
+
77 H32 -6.4563 17.2623 -19.9884 H 1 G4G 0.0559
|
| 90 |
+
78 H33 -10.3005 18.0292 -21.7935 H 1 G4G 0.0557
|
| 91 |
+
79 H34 -8.1773 16.6715 -21.7066 H 1 G4G 0.0599
|
| 92 |
+
@<TRIPOS>BOND
|
| 93 |
+
1 1 8 ar
|
| 94 |
+
2 21 1 ar
|
| 95 |
+
3 12 2 2
|
| 96 |
+
4 14 3 am
|
| 97 |
+
5 4 10 ar
|
| 98 |
+
6 22 4 ar
|
| 99 |
+
7 14 5 2
|
| 100 |
+
8 12 6 am
|
| 101 |
+
9 7 8 ar
|
| 102 |
+
10 23 7 ar
|
| 103 |
+
11 8 14 1
|
| 104 |
+
12 9 10 ar
|
| 105 |
+
13 24 9 ar
|
| 106 |
+
14 10 12 1
|
| 107 |
+
15 11 18 1
|
| 108 |
+
16 32 11 1
|
| 109 |
+
17 13 16 2
|
| 110 |
+
18 13 30 1
|
| 111 |
+
19 32 13 am
|
| 112 |
+
20 13 45 2
|
| 113 |
+
21 15 17 2
|
| 114 |
+
22 15 31 1
|
| 115 |
+
23 36 15 am
|
| 116 |
+
24 15 44 2
|
| 117 |
+
25 18 19 ar
|
| 118 |
+
26 18 20 ar
|
| 119 |
+
27 19 33 ar
|
| 120 |
+
28 20 34 ar
|
| 121 |
+
29 30 21 ar
|
| 122 |
+
30 31 22 ar
|
| 123 |
+
31 30 23 ar
|
| 124 |
+
32 31 24 ar
|
| 125 |
+
33 26 25 1
|
| 126 |
+
34 27 25 1
|
| 127 |
+
35 29 26 1
|
| 128 |
+
36 28 27 1
|
| 129 |
+
37 27 32 1
|
| 130 |
+
38 28 29 1
|
| 131 |
+
39 28 36 1
|
| 132 |
+
40 33 35 ar
|
| 133 |
+
41 34 35 ar
|
| 134 |
+
42 36 37 1
|
| 135 |
+
43 37 38 1
|
| 136 |
+
44 38 39 ar
|
| 137 |
+
45 38 42 ar
|
| 138 |
+
46 39 40 ar
|
| 139 |
+
47 40 41 ar
|
| 140 |
+
48 41 43 ar
|
| 141 |
+
49 42 43 ar
|
| 142 |
+
50 1 46 1
|
| 143 |
+
51 3 47 1
|
| 144 |
+
52 3 48 1
|
| 145 |
+
53 4 49 1
|
| 146 |
+
54 6 50 1
|
| 147 |
+
55 6 51 1
|
| 148 |
+
56 7 52 1
|
| 149 |
+
57 9 53 1
|
| 150 |
+
58 11 54 1
|
| 151 |
+
59 11 55 1
|
| 152 |
+
60 19 56 1
|
| 153 |
+
61 20 57 1
|
| 154 |
+
62 21 58 1
|
| 155 |
+
63 22 59 1
|
| 156 |
+
64 23 60 1
|
| 157 |
+
65 24 61 1
|
| 158 |
+
66 25 62 1
|
| 159 |
+
67 25 63 1
|
| 160 |
+
68 26 64 1
|
| 161 |
+
69 26 65 1
|
| 162 |
+
70 27 66 1
|
| 163 |
+
71 28 67 1
|
| 164 |
+
72 29 68 1
|
| 165 |
+
73 29 69 1
|
| 166 |
+
74 33 70 1
|
| 167 |
+
75 34 71 1
|
| 168 |
+
76 35 72 1
|
| 169 |
+
77 37 73 1
|
| 170 |
+
78 37 74 1
|
| 171 |
+
79 39 75 1
|
| 172 |
+
80 40 76 1
|
| 173 |
+
81 41 77 1
|
| 174 |
+
82 42 78 1
|
| 175 |
+
83 43 79 1
|
| 176 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 177 |
+
1 G4G 1
|
| 178 |
+
|
2r3t/2r3t_ligand.sdf
ADDED
|
@@ -0,0 +1,168 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
| 1 |
+
2r3t_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
79 83 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-8.8560 15.2040 -14.5190 C 0 0 0 0 0
|
| 6 |
+
-16.6750 24.2070 -22.0810 O 0 0 0 0 0
|
| 7 |
+
-5.3090 14.6220 -15.4730 N 0 0 0 0 0
|
| 8 |
+
-14.0280 23.7510 -21.1890 C 0 0 0 0 0
|
| 9 |
+
-6.9840 13.1880 -15.0080 O 0 0 0 0 0
|
| 10 |
+
-17.1320 25.4280 -20.2760 N 0 0 0 0 0
|
| 11 |
+
-7.2560 16.7100 -15.6670 C 0 0 0 0 0
|
| 12 |
+
-7.5770 15.4330 -15.1340 C 0 0 0 0 0
|
| 13 |
+
-15.0750 23.7590 -18.9610 C 0 0 0 0 0
|
| 14 |
+
-15.0980 24.0630 -20.3340 C 0 0 0 0 0
|
| 15 |
+
-13.2480 18.2880 -15.1280 C 0 0 0 0 0
|
| 16 |
+
-16.3710 24.5780 -20.9630 C 0 0 0 0 0
|
| 17 |
+
-10.5910 18.8980 -14.8950 S 0 0 0 0 0
|
| 18 |
+
-6.6000 14.3370 -15.2080 C 0 0 0 0 0
|
| 19 |
+
-11.3000 22.2570 -18.5320 S 0 0 0 0 0
|
| 20 |
+
-10.0180 20.0970 -15.4980 O 0 0 0 0 0
|
| 21 |
+
-11.4040 22.5550 -17.1220 O 0 0 0 0 0
|
| 22 |
+
-14.0340 19.6180 -14.9870 C 0 0 0 0 0
|
| 23 |
+
-13.3550 20.7890 -14.5110 C 0 0 0 0 0
|
| 24 |
+
-15.4240 19.6830 -15.3130 C 0 0 0 0 0
|
| 25 |
+
-9.8060 16.2640 -14.4470 C 0 0 0 0 0
|
| 26 |
+
-12.8310 23.2050 -20.6520 C 0 0 0 0 0
|
| 27 |
+
-8.2030 17.7640 -15.5770 C 0 0 0 0 0
|
| 28 |
+
-13.8760 23.2230 -18.4170 C 0 0 0 0 0
|
| 29 |
+
-12.3390 17.4940 -18.1480 C 0 0 0 0 0
|
| 30 |
+
-13.7340 17.9410 -18.4250 N 0 3 0 0 0
|
| 31 |
+
-11.7160 18.6200 -17.3100 C 0 0 0 0 0
|
| 32 |
+
-12.4380 19.9220 -17.8440 C 0 0 0 0 0
|
| 33 |
+
-13.7880 19.4270 -18.4500 C 0 0 0 0 0
|
| 34 |
+
-9.4750 17.5470 -14.9670 C 0 0 0 0 0
|
| 35 |
+
-12.7730 22.9430 -19.2640 C 0 0 0 0 0
|
| 36 |
+
-11.9680 18.5480 -15.8340 N 0 0 0 0 0
|
| 37 |
+
-14.1250 21.9950 -14.4160 C 0 0 0 0 0
|
| 38 |
+
-16.1880 20.8870 -15.2230 C 0 0 0 0 0
|
| 39 |
+
-15.5070 22.0490 -14.7570 C 0 0 0 0 0
|
| 40 |
+
-11.5950 20.6110 -18.8790 N 0 0 0 0 0
|
| 41 |
+
-11.1050 19.9900 -20.1360 C 0 0 0 0 0
|
| 42 |
+
-9.7930 19.2250 -20.0450 C 0 0 0 0 0
|
| 43 |
+
-8.8670 19.5250 -19.0210 C 0 0 0 0 0
|
| 44 |
+
-7.6590 18.7640 -18.9940 C 0 0 0 0 0
|
| 45 |
+
-7.4070 17.7830 -19.9920 C 0 0 0 0 0
|
| 46 |
+
-9.5610 18.2190 -21.0240 C 0 0 0 0 0
|
| 47 |
+
-8.3600 17.4650 -20.9910 C 0 0 0 0 0
|
| 48 |
+
-10.2400 22.7050 -19.4280 O 0 0 0 0 0
|
| 49 |
+
-11.0080 18.9390 -13.4720 O 0 0 0 0 0
|
| 50 |
+
-9.0983 14.2234 -14.1093 H 0 0 0 0 0
|
| 51 |
+
-4.6188 13.8720 -15.5119 H 0 0 0 0 0
|
| 52 |
+
-5.0226 15.5876 -15.6345 H 0 0 0 0 0
|
| 53 |
+
-14.1156 23.9272 -22.2611 H 0 0 0 0 0
|
| 54 |
+
-17.9951 25.7854 -20.6856 H 0 0 0 0 0
|
| 55 |
+
-16.8518 25.7216 -19.3402 H 0 0 0 0 0
|
| 56 |
+
-6.2895 16.8795 -16.1417 H 0 0 0 0 0
|
| 57 |
+
-15.9497 23.9292 -18.3333 H 0 0 0 0 0
|
| 58 |
+
-13.8405 17.5723 -15.6978 H 0 0 0 0 0
|
| 59 |
+
-13.0429 17.8784 -14.1389 H 0 0 0 0 0
|
| 60 |
+
-12.3011 20.7630 -14.2340 H 0 0 0 0 0
|
| 61 |
+
-15.9238 18.7731 -15.6452 H 0 0 0 0 0
|
| 62 |
+
-10.7830 16.0927 -13.9951 H 0 0 0 0 0
|
| 63 |
+
-11.9771 22.9931 -21.2955 H 0 0 0 0 0
|
| 64 |
+
-7.9565 18.7474 -15.9772 H 0 0 0 0 0
|
| 65 |
+
-13.8040 23.0268 -17.3472 H 0 0 0 0 0
|
| 66 |
+
-11.7813 17.3212 -19.0684 H 0 0 0 0 0
|
| 67 |
+
-12.3190 16.5407 -17.6199 H 0 0 0 0 0
|
| 68 |
+
-14.3526 17.5923 -17.6928 H 0 0 0 0 0
|
| 69 |
+
-14.0328 17.5764 -19.3295 H 0 0 0 0 0
|
| 70 |
+
-10.6321 18.5759 -17.4166 H 0 0 0 0 0
|
| 71 |
+
-12.6014 20.6524 -17.0515 H 0 0 0 0 0
|
| 72 |
+
-14.6364 19.7991 -17.8757 H 0 0 0 0 0
|
| 73 |
+
-13.9222 19.7983 -19.4660 H 0 0 0 0 0
|
| 74 |
+
-13.6343 22.9046 -14.0698 H 0 0 0 0 0
|
| 75 |
+
-17.2424 20.9155 -15.4979 H 0 0 0 0 0
|
| 76 |
+
-16.0496 22.9894 -14.6605 H 0 0 0 0 0
|
| 77 |
+
-10.9294 20.8110 -20.8311 H 0 0 0 0 0
|
| 78 |
+
-11.8609 19.2613 -20.4286 H 0 0 0 0 0
|
| 79 |
+
-9.0659 20.3031 -18.2840 H 0 0 0 0 0
|
| 80 |
+
-6.9269 18.9359 -18.2049 H 0 0 0 0 0
|
| 81 |
+
-6.4510 17.2594 -19.9884 H 0 0 0 0 0
|
| 82 |
+
-10.3046 18.0281 -21.7978 H 0 0 0 0 0
|
| 83 |
+
-8.1763 16.6671 -21.7106 H 0 0 0 0 0
|
| 84 |
+
1 8 4 0 0 0
|
| 85 |
+
21 1 4 0 0 0
|
| 86 |
+
12 2 2 0 0 0
|
| 87 |
+
14 3 1 0 0 0
|
| 88 |
+
4 10 4 0 0 0
|
| 89 |
+
22 4 4 0 0 0
|
| 90 |
+
14 5 2 0 0 0
|
| 91 |
+
12 6 1 0 0 0
|
| 92 |
+
7 8 4 0 0 0
|
| 93 |
+
23 7 4 0 0 0
|
| 94 |
+
8 14 1 0 0 0
|
| 95 |
+
9 10 4 0 0 0
|
| 96 |
+
24 9 4 0 0 0
|
| 97 |
+
10 12 1 0 0 0
|
| 98 |
+
11 18 1 0 0 0
|
| 99 |
+
32 11 1 0 0 0
|
| 100 |
+
13 16 2 0 0 0
|
| 101 |
+
13 30 1 0 0 0
|
| 102 |
+
32 13 1 0 0 0
|
| 103 |
+
13 45 2 0 0 0
|
| 104 |
+
15 17 2 0 0 0
|
| 105 |
+
15 31 1 0 0 0
|
| 106 |
+
36 15 1 0 0 0
|
| 107 |
+
15 44 2 0 0 0
|
| 108 |
+
18 19 4 0 0 0
|
| 109 |
+
18 20 4 0 0 0
|
| 110 |
+
19 33 4 0 0 0
|
| 111 |
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20 34 4 0 0 0
|
| 112 |
+
30 21 4 0 0 0
|
| 113 |
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31 22 4 0 0 0
|
| 114 |
+
30 23 4 0 0 0
|
| 115 |
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31 24 4 0 0 0
|
| 116 |
+
26 25 1 0 0 0
|
| 117 |
+
27 25 1 0 0 0
|
| 118 |
+
29 26 1 0 0 0
|
| 119 |
+
28 27 1 0 0 0
|
| 120 |
+
27 32 1 0 0 0
|
| 121 |
+
28 29 1 0 0 0
|
| 122 |
+
28 36 1 0 0 0
|
| 123 |
+
33 35 4 0 0 0
|
| 124 |
+
34 35 4 0 0 0
|
| 125 |
+
36 37 1 0 0 0
|
| 126 |
+
37 38 1 0 0 0
|
| 127 |
+
38 39 4 0 0 0
|
| 128 |
+
38 42 4 0 0 0
|
| 129 |
+
39 40 4 0 0 0
|
| 130 |
+
40 41 4 0 0 0
|
| 131 |
+
41 43 4 0 0 0
|
| 132 |
+
42 43 4 0 0 0
|
| 133 |
+
1 46 1 0 0 0
|
| 134 |
+
3 47 1 0 0 0
|
| 135 |
+
3 48 1 0 0 0
|
| 136 |
+
4 49 1 0 0 0
|
| 137 |
+
6 50 1 0 0 0
|
| 138 |
+
6 51 1 0 0 0
|
| 139 |
+
7 52 1 0 0 0
|
| 140 |
+
9 53 1 0 0 0
|
| 141 |
+
11 54 1 0 0 0
|
| 142 |
+
11 55 1 0 0 0
|
| 143 |
+
19 56 1 0 0 0
|
| 144 |
+
20 57 1 0 0 0
|
| 145 |
+
21 58 1 0 0 0
|
| 146 |
+
22 59 1 0 0 0
|
| 147 |
+
23 60 1 0 0 0
|
| 148 |
+
24 61 1 0 0 0
|
| 149 |
+
25 62 1 0 0 0
|
| 150 |
+
25 63 1 0 0 0
|
| 151 |
+
26 64 1 0 0 0
|
| 152 |
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26 65 1 0 0 0
|
| 153 |
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27 66 1 0 0 0
|
| 154 |
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28 67 1 0 0 0
|
| 155 |
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29 68 1 0 0 0
|
| 156 |
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29 69 1 0 0 0
|
| 157 |
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33 70 1 0 0 0
|
| 158 |
+
34 71 1 0 0 0
|
| 159 |
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35 72 1 0 0 0
|
| 160 |
+
37 73 1 0 0 0
|
| 161 |
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37 74 1 0 0 0
|
| 162 |
+
39 75 1 0 0 0
|
| 163 |
+
40 76 1 0 0 0
|
| 164 |
+
41 77 1 0 0 0
|
| 165 |
+
42 78 1 0 0 0
|
| 166 |
+
43 79 1 0 0 0
|
| 167 |
+
M END
|
| 168 |
+
$$$$
|