Add batch 147
Browse filesThis view is limited to 50 files because it contains too many changes. See raw diff
- 1d5r/1d5r_ligand.mol2 +43 -0
- 1d5r/1d5r_ligand.sdf +37 -0
- 1d5r/1d5r_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1d5r/1d5r_protein_processed_fix.pdb +0 -0
- 1f8e/1f8e_ligand.mol2 +96 -0
- 1f8e/1f8e_ligand.sdf +88 -0
- 1f8e/1f8e_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1f8e/1f8e_protein_processed_fix.pdb +0 -0
- 1ke0/1ke0_ligand.mol2 +60 -0
- 1ke0/1ke0_ligand.sdf +52 -0
- 1ke0/1ke0_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1ke0/1ke0_protein_processed_fix.pdb +0 -0
- 1kr3/1kr3_ligand.mol2 +90 -0
- 1kr3/1kr3_ligand.sdf +82 -0
- 1kr3/1kr3_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1kr3/1kr3_protein_processed_fix.pdb +0 -0
- 1lf3/1lf3_ligand.mol2 +230 -0
- 1lf3/1lf3_ligand.sdf +220 -0
- 1lf3/1lf3_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1lf3/1lf3_protein_processed_fix.pdb +0 -0
- 1m2r/1m2r_ligand.mol2 +78 -0
- 1m2r/1m2r_ligand.sdf +68 -0
- 1m2r/1m2r_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1m2r/1m2r_protein_processed_fix.pdb +0 -0
- 1mui/1mui_ligand.mol2 +207 -0
- 1mui/1mui_ligand.sdf +197 -0
- 1mui/1mui_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1mui/1mui_protein_processed_fix.pdb +0 -0
- 1o2g/1o2g_ligand.mol2 +105 -0
- 1o2g/1o2g_ligand.sdf +91 -0
- 1o2g/1o2g_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1o2g/1o2g_protein_processed_fix.pdb +0 -0
- 1qsc/1qsc_ligand.mol2 +231 -0
- 1qsc/1qsc_ligand.sdf +225 -0
- 1qsc/1qsc_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1qsc/1qsc_protein_processed_fix.pdb +0 -0
- 1uw6/1uw6_ligand.mol2 +71 -0
- 1uw6/1uw6_ligand.sdf +61 -0
- 1uw6/1uw6_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1uw6/1uw6_protein_processed_fix.pdb +0 -0
- 1wvj/1wvj_ligand.mol2 +79 -0
- 1wvj/1wvj_ligand.sdf +71 -0
- 1wvj/1wvj_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1wvj/1wvj_protein_processed_fix.pdb +0 -0
- 1zd2/1zd2_ligand.mol2 +74 -0
- 1zd2/1zd2_ligand.sdf +66 -0
- 1zd2/1zd2_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1zd2/1zd2_protein_processed_fix.pdb +0 -0
- 1zm7/1zm7_ligand.mol2 +101 -0
- 1zm7/1zm7_ligand.sdf +99 -0
1d5r/1d5r_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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1d5r_ligand
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14 13 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 O1 34.6080 85.8460 26.8860 O.co2 1 TLA -0.5662
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+
2 O11 32.7690 86.3950 25.8440 O.co2 1 TLA -0.5662
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| 15 |
+
3 C1 34.0160 86.3680 25.9270 C.2 1 TLA 0.0677
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| 16 |
+
4 C2 34.8510 87.0110 24.8220 C.3 1 TLA 0.1445
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| 17 |
+
5 O2 36.0930 86.3330 24.6840 O.3 1 TLA -0.3733
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| 18 |
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6 C3 35.1000 88.5080 25.0230 C.3 1 TLA 0.1445
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| 19 |
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7 O3 35.8260 88.7700 26.2140 O.3 1 TLA -0.3733
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| 20 |
+
8 C4 35.7580 89.1470 23.7890 C.2 1 TLA 0.0677
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| 21 |
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9 O4 35.0750 89.3300 22.7530 O.co2 1 TLA -0.5662
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| 22 |
+
10 O41 36.9650 89.4450 23.8420 O.co2 1 TLA -0.5662
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| 23 |
+
11 H1 34.2923 86.8946 23.8816 H 1 TLA 0.0809
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12 H2 36.5595 86.6789 23.9323 H 1 TLA 0.2126
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13 H3 34.1147 88.9828 25.1405 H 1 TLA 0.0809
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14 H4 35.8716 89.7083 26.3559 H 1 TLA 0.2126
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@<TRIPOS>BOND
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1 1 3 ar
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2 3 2 ar
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+
3 3 4 1
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4 4 6 1
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| 32 |
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5 4 5 1
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6 6 8 1
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7 6 7 1
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8 8 10 ar
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9 8 9 ar
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10 4 11 1
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11 5 12 1
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12 6 13 1
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13 7 14 1
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@<TRIPOS>SUBSTRUCTURE
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1 TLA 1
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1d5r/1d5r_ligand.sdf
ADDED
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@@ -0,0 +1,37 @@
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1d5r_ligand
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-I-interpret-
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16 15 0 0 0 0 0 0 0 0999 V2000
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34.6080 85.8460 26.8860 O 0 0 0 0 0
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| 6 |
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32.7690 86.3950 25.8440 O 0 0 0 0 0
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| 7 |
+
34.0160 86.3680 25.9270 C 0 0 0 0 0
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| 8 |
+
34.8510 87.0110 24.8220 C 0 0 0 0 0
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| 9 |
+
36.0930 86.3330 24.6840 O 0 0 0 0 0
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| 10 |
+
35.1000 88.5080 25.0230 C 0 0 0 0 0
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| 11 |
+
35.8260 88.7700 26.2140 O 0 0 0 0 0
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| 12 |
+
35.7580 89.1470 23.7890 C 0 0 0 0 0
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| 13 |
+
35.0750 89.3300 22.7530 O 0 0 0 0 0
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| 14 |
+
36.9650 89.4450 23.8420 O 0 0 0 0 0
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| 15 |
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32.5130 86.8402 25.0329 H 0 0 0 0 0
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34.2620 86.9148 23.9099 H 0 0 0 0 0
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| 17 |
+
35.9320 85.3950 24.5582 H 0 0 0 0 0
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| 18 |
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34.1256 88.9818 25.1418 H 0 0 0 0 0
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| 19 |
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35.3815 88.3542 26.9564 H 0 0 0 0 0
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| 20 |
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34.1737 89.0389 22.9097 H 0 0 0 0 0
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| 21 |
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1 3 2 0 0 0
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3 2 1 0 0 0
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| 23 |
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3 4 1 0 0 0
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4 6 1 0 0 0
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4 5 1 0 0 0
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6 8 1 0 0 0
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6 7 1 0 0 0
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8 10 2 0 0 0
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8 9 1 0 0 0
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2 11 1 0 0 0
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4 12 1 0 0 0
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5 13 1 0 0 0
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6 14 1 0 0 0
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| 34 |
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7 15 1 0 0 0
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| 35 |
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9 16 1 0 0 0
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| 36 |
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M END
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$$$$
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1d5r/1d5r_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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1d5r/1d5r_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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1f8e/1f8e_ligand.mol2
ADDED
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@@ -0,0 +1,96 @@
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###
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### Created by X-TOOL on Mon Sep 10 21:12:48 2018
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###
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@<TRIPOS>MOLECULE
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1f8e_ligand
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40 40 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 C1 23.5370 19.8410 64.7380 C.2 1 49A 0.0810
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| 14 |
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2 C2 24.1250 18.7730 64.0580 C.2 1 49A 0.1116
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| 15 |
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3 C3 23.4520 17.6490 63.6220 C.2 1 49A -0.0085
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| 16 |
+
4 C4 24.1130 16.6520 62.6490 C.3 1 49A 0.0210
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| 17 |
+
5 C5 25.6290 16.6840 62.7420 C.3 1 49A 0.1228
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| 18 |
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6 C6 26.0790 18.1690 62.6850 C.3 1 49A 0.1351
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| 19 |
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7 C7 27.6420 18.3860 62.8000 C.3 1 49A 0.1184
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| 20 |
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8 C8 27.9270 19.8710 62.5510 C.3 1 49A 0.1232
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| 21 |
+
9 C9 29.3330 20.2820 62.9920 C.3 1 49A -0.0062
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| 22 |
+
10 C10 26.9630 14.8260 61.8030 C.2 1 49A 0.1735
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| 23 |
+
11 C11 27.5060 14.1840 60.5530 C.3 1 49A 0.0257
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| 24 |
+
12 N5 26.2370 15.9270 61.6270 N.am 1 49A -0.2741
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| 25 |
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13 O1A 24.2410 20.8580 64.9270 O.co2 1 49A -0.5623
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| 26 |
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14 O1B 22.3570 19.7650 65.1340 O.co2 1 49A -0.5623
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| 27 |
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15 N4 23.6780 15.2990 63.0060 N.4 1 49A 0.2321
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| 28 |
+
16 O6 25.4800 18.8980 63.7870 O.3 1 49A -0.3186
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| 29 |
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17 O7 28.1110 17.9780 64.1020 O.3 1 49A -0.3860
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| 30 |
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18 O8 27.7800 20.1390 61.1890 O.3 1 49A -0.3838
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| 31 |
+
19 N9 30.3930 19.6150 62.1900 N.4 1 49A 0.2204
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| 32 |
+
20 O10 27.1870 14.3390 62.9110 O.2 1 49A -0.3974
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| 33 |
+
21 H1 22.4373 17.4635 63.9712 H 1 49A 0.0510
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| 34 |
+
22 H2 23.8045 16.8905 61.6204 H 1 49A 0.0996
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| 35 |
+
23 H3 25.9479 16.2377 63.6955 H 1 49A 0.0664
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| 36 |
+
24 H4 25.7348 18.5931 61.7302 H 1 49A 0.0698
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| 37 |
+
25 H5 28.1531 17.7840 62.0343 H 1 49A 0.0652
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| 38 |
+
26 H6 27.1961 20.4663 63.1178 H 1 49A 0.0674
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| 39 |
+
27 H7 29.4658 20.0102 64.0496 H 1 49A 0.0840
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| 40 |
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28 H8 29.4355 21.3712 62.8777 H 1 49A 0.0840
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| 41 |
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29 H9 28.0852 13.2886 60.8226 H 1 49A 0.0467
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| 42 |
+
30 H10 28.1576 14.8977 60.0276 H 1 49A 0.0467
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| 43 |
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31 H11 26.6717 13.8969 59.8961 H 1 49A 0.0467
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| 44 |
+
32 H12 26.0956 16.2589 60.6944 H 1 49A 0.1859
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| 45 |
+
33 H13 22.6728 15.2445 62.9538 H 1 49A 0.2008
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| 46 |
+
34 H14 23.9777 15.0864 63.9446 H 1 49A 0.2008
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| 47 |
+
35 H15 24.0841 14.6354 62.3651 H 1 49A 0.2008
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| 48 |
+
36 H16 27.6761 18.4945 64.7702 H 1 49A 0.2100
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| 49 |
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37 H17 27.9554 21.0586 61.0276 H 1 49A 0.2101
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| 50 |
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38 H18 31.2989 19.9149 62.5149 H 1 49A 0.1995
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| 51 |
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39 H19 30.2855 19.8626 61.2188 H 1 49A 0.1995
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| 52 |
+
40 H20 30.3132 18.6154 62.2927 H 1 49A 0.1995
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| 53 |
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@<TRIPOS>BOND
|
| 54 |
+
1 1 14 ar
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| 55 |
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2 1 13 ar
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| 56 |
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3 1 2 1
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| 57 |
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4 2 16 1
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| 58 |
+
5 2 3 2
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| 59 |
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6 3 4 1
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| 60 |
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7 4 15 1
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| 61 |
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8 4 5 1
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| 62 |
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9 5 12 1
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| 63 |
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10 5 6 1
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| 64 |
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11 6 16 1
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| 65 |
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12 6 7 1
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| 66 |
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13 7 17 1
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| 67 |
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14 7 8 1
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| 68 |
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15 8 18 1
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| 69 |
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16 8 9 1
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| 70 |
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17 9 19 1
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| 71 |
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18 12 10 am
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| 72 |
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19 10 20 2
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| 73 |
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20 10 11 1
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| 74 |
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21 3 21 1
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| 75 |
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22 4 22 1
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| 76 |
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23 5 23 1
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| 77 |
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24 6 24 1
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| 78 |
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25 7 25 1
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| 79 |
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26 8 26 1
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| 80 |
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27 9 27 1
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| 81 |
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28 9 28 1
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| 82 |
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29 11 29 1
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| 83 |
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30 11 30 1
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| 84 |
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31 11 31 1
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| 85 |
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32 12 32 1
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| 86 |
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33 15 33 1
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| 87 |
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34 15 34 1
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| 88 |
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35 15 35 1
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| 89 |
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36 17 36 1
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| 90 |
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37 18 37 1
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| 91 |
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38 19 38 1
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| 92 |
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39 19 39 1
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| 93 |
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40 19 40 1
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| 94 |
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@<TRIPOS>SUBSTRUCTURE
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| 95 |
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1 49A 1
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| 96 |
+
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1f8e/1f8e_ligand.sdf
ADDED
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1f8e_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
41 41 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
23.5370 19.8410 64.7380 C 0 0 0 0 0
|
| 6 |
+
24.1250 18.7730 64.0580 C 0 0 0 0 0
|
| 7 |
+
23.4520 17.6490 63.6220 C 0 0 0 0 0
|
| 8 |
+
24.1130 16.6520 62.6490 C 0 0 0 0 0
|
| 9 |
+
25.6290 16.6840 62.7420 C 0 0 0 0 0
|
| 10 |
+
26.0790 18.1690 62.6850 C 0 0 0 0 0
|
| 11 |
+
27.6420 18.3860 62.8000 C 0 0 0 0 0
|
| 12 |
+
27.9270 19.8710 62.5510 C 0 0 0 0 0
|
| 13 |
+
29.3330 20.2820 62.9920 C 0 0 0 0 0
|
| 14 |
+
26.9630 14.8260 61.8030 C 0 0 0 0 0
|
| 15 |
+
27.5060 14.1840 60.5530 C 0 0 0 0 0
|
| 16 |
+
26.2370 15.9270 61.6270 N 0 0 0 0 0
|
| 17 |
+
24.2410 20.8580 64.9270 O 0 0 0 0 0
|
| 18 |
+
22.3570 19.7650 65.1340 O 0 0 0 0 0
|
| 19 |
+
23.6780 15.2990 63.0060 N 0 3 0 0 0
|
| 20 |
+
25.4800 18.8980 63.7870 O 0 0 0 0 0
|
| 21 |
+
28.1110 17.9780 64.1020 O 0 0 0 0 0
|
| 22 |
+
27.7800 20.1390 61.1890 O 0 0 0 0 0
|
| 23 |
+
30.3930 19.6150 62.1900 N 0 3 0 0 0
|
| 24 |
+
27.1870 14.3390 62.9110 O 0 0 0 0 0
|
| 25 |
+
22.4364 17.4633 63.9715 H 0 0 0 0 0
|
| 26 |
+
23.8184 16.9286 61.6367 H 0 0 0 0 0
|
| 27 |
+
25.9537 16.2211 63.6739 H 0 0 0 0 0
|
| 28 |
+
25.7578 18.5257 61.7064 H 0 0 0 0 0
|
| 29 |
+
28.1686 17.7796 62.0631 H 0 0 0 0 0
|
| 30 |
+
27.2167 20.4462 63.1449 H 0 0 0 0 0
|
| 31 |
+
29.4607 19.9871 64.0335 H 0 0 0 0 0
|
| 32 |
+
29.4302 21.3587 62.8525 H 0 0 0 0 0
|
| 33 |
+
28.5944 14.1551 60.6043 H 0 0 0 0 0
|
| 34 |
+
27.1178 13.1689 60.4694 H 0 0 0 0 0
|
| 35 |
+
27.1973 14.7652 59.6841 H 0 0 0 0 0
|
| 36 |
+
26.0927 16.2656 60.6757 H 0 0 0 0 0
|
| 37 |
+
25.1121 20.7176 64.5487 H 0 0 0 0 0
|
| 38 |
+
22.6608 15.2451 62.9529 H 0 0 0 0 0
|
| 39 |
+
24.0896 14.6285 62.3569 H 0 0 0 0 0
|
| 40 |
+
23.9819 15.0850 63.9559 H 0 0 0 0 0
|
| 41 |
+
27.9205 17.0461 64.2320 H 0 0 0 0 0
|
| 42 |
+
27.9573 21.0683 61.0259 H 0 0 0 0 0
|
| 43 |
+
31.3091 19.9192 62.5196 H 0 0 0 0 0
|
| 44 |
+
30.3112 18.6037 62.2947 H 0 0 0 0 0
|
| 45 |
+
30.2831 19.8663 61.2076 H 0 0 0 0 0
|
| 46 |
+
1 14 2 0 0 0
|
| 47 |
+
1 13 1 0 0 0
|
| 48 |
+
1 2 1 0 0 0
|
| 49 |
+
2 16 1 0 0 0
|
| 50 |
+
2 3 2 0 0 0
|
| 51 |
+
3 4 1 0 0 0
|
| 52 |
+
4 15 1 0 0 0
|
| 53 |
+
4 5 1 0 0 0
|
| 54 |
+
5 12 1 0 0 0
|
| 55 |
+
5 6 1 0 0 0
|
| 56 |
+
6 16 1 0 0 0
|
| 57 |
+
6 7 1 0 0 0
|
| 58 |
+
7 17 1 0 0 0
|
| 59 |
+
7 8 1 0 0 0
|
| 60 |
+
8 18 1 0 0 0
|
| 61 |
+
8 9 1 0 0 0
|
| 62 |
+
9 19 1 0 0 0
|
| 63 |
+
12 10 1 0 0 0
|
| 64 |
+
10 20 2 0 0 0
|
| 65 |
+
10 11 1 0 0 0
|
| 66 |
+
3 21 1 0 0 0
|
| 67 |
+
4 22 1 0 0 0
|
| 68 |
+
5 23 1 0 0 0
|
| 69 |
+
6 24 1 0 0 0
|
| 70 |
+
7 25 1 0 0 0
|
| 71 |
+
8 26 1 0 0 0
|
| 72 |
+
9 27 1 0 0 0
|
| 73 |
+
9 28 1 0 0 0
|
| 74 |
+
11 29 1 0 0 0
|
| 75 |
+
11 30 1 0 0 0
|
| 76 |
+
11 31 1 0 0 0
|
| 77 |
+
12 32 1 0 0 0
|
| 78 |
+
13 33 1 0 0 0
|
| 79 |
+
15 34 1 0 0 0
|
| 80 |
+
15 35 1 0 0 0
|
| 81 |
+
15 36 1 0 0 0
|
| 82 |
+
17 37 1 0 0 0
|
| 83 |
+
18 38 1 0 0 0
|
| 84 |
+
19 39 1 0 0 0
|
| 85 |
+
19 40 1 0 0 0
|
| 86 |
+
19 41 1 0 0 0
|
| 87 |
+
M END
|
| 88 |
+
$$$$
|
1f8e/1f8e_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1f8e/1f8e_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1ke0/1ke0_ligand.mol2
ADDED
|
@@ -0,0 +1,60 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:49 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1ke0_ligand
|
| 7 |
+
22 22 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 B 26.7830 5.2470 16.5060 B 1 CVB 0.7324
|
| 14 |
+
2 OB1 25.8040 4.1980 16.8610 O.3 1 CVB -0.4938
|
| 15 |
+
3 OB2 26.9610 6.1880 17.6600 O.3 1 CVB -0.4938
|
| 16 |
+
4 CP1 26.2480 6.0170 15.2510 C.ar 1 CVB -0.0515
|
| 17 |
+
5 CP2 25.8420 5.3060 14.1270 C.ar 1 CVB -0.0689
|
| 18 |
+
6 CP3 25.3330 5.9500 12.9990 C.ar 1 CVB -0.0531
|
| 19 |
+
7 CP4 25.2360 7.3750 13.0170 C.ar 1 CVB -0.0190
|
| 20 |
+
8 CX1 24.7100 8.1480 11.8870 C.2 1 CVB -0.0453
|
| 21 |
+
9 CX2 24.2680 7.5960 10.7340 C.2 1 CVB -0.0276
|
| 22 |
+
10 CX3 23.7670 8.4730 9.6810 C.2 1 CVB 0.0524
|
| 23 |
+
11 OX1 24.4540 8.6260 8.5410 O.co2 1 CVB -0.5634
|
| 24 |
+
12 OX2 22.7100 9.0930 9.8470 O.co2 1 CVB -0.5634
|
| 25 |
+
13 CP5 25.6640 8.0650 14.1790 C.ar 1 CVB -0.0531
|
| 26 |
+
14 CP6 26.1540 7.3880 15.2580 C.ar 1 CVB -0.0689
|
| 27 |
+
15 H1 25.6959 3.6056 16.1262 H 1 CVB 0.1669
|
| 28 |
+
16 H2 27.2770 5.7054 18.4149 H 1 CVB 0.1669
|
| 29 |
+
17 H3 25.9230 4.2250 14.1273 H 1 CVB 0.0610
|
| 30 |
+
18 H4 25.0188 5.3829 12.1302 H 1 CVB 0.0639
|
| 31 |
+
19 H5 24.6731 9.2322 11.9821 H 1 CVB 0.0697
|
| 32 |
+
20 H6 24.2857 6.5162 10.5941 H 1 CVB 0.0637
|
| 33 |
+
21 H7 25.6011 9.1467 14.2110 H 1 CVB 0.0639
|
| 34 |
+
22 H8 26.4740 7.9403 16.1341 H 1 CVB 0.0610
|
| 35 |
+
@<TRIPOS>BOND
|
| 36 |
+
1 1 2 1
|
| 37 |
+
2 1 3 1
|
| 38 |
+
3 1 4 1
|
| 39 |
+
4 4 5 ar
|
| 40 |
+
5 4 14 ar
|
| 41 |
+
6 5 6 ar
|
| 42 |
+
7 6 7 ar
|
| 43 |
+
8 7 8 1
|
| 44 |
+
9 7 13 ar
|
| 45 |
+
10 8 9 2
|
| 46 |
+
11 9 10 1
|
| 47 |
+
12 10 11 ar
|
| 48 |
+
13 10 12 ar
|
| 49 |
+
14 13 14 ar
|
| 50 |
+
15 2 15 1
|
| 51 |
+
16 3 16 1
|
| 52 |
+
17 5 17 1
|
| 53 |
+
18 6 18 1
|
| 54 |
+
19 8 19 1
|
| 55 |
+
20 9 20 1
|
| 56 |
+
21 13 21 1
|
| 57 |
+
22 14 22 1
|
| 58 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 59 |
+
1 CVB 1
|
| 60 |
+
|
1ke0/1ke0_ligand.sdf
ADDED
|
@@ -0,0 +1,52 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1ke0_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
23 23 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
26.7830 5.2470 16.5060 B 0 0 0 0 0
|
| 6 |
+
25.8040 4.1980 16.8610 O 0 0 0 0 0
|
| 7 |
+
26.9610 6.1880 17.6600 O 0 0 0 0 0
|
| 8 |
+
26.2480 6.0170 15.2510 C 0 0 0 0 0
|
| 9 |
+
25.8420 5.3060 14.1270 C 0 0 0 0 0
|
| 10 |
+
25.3330 5.9500 12.9990 C 0 0 0 0 0
|
| 11 |
+
25.2360 7.3750 13.0170 C 0 0 0 0 0
|
| 12 |
+
24.7100 8.1480 11.8870 C 0 0 0 0 0
|
| 13 |
+
24.2680 7.5960 10.7340 C 0 0 0 0 0
|
| 14 |
+
23.7670 8.4730 9.6810 C 0 0 0 0 0
|
| 15 |
+
24.4540 8.6260 8.5410 O 0 0 0 0 0
|
| 16 |
+
22.7100 9.0930 9.8470 O 0 0 0 0 0
|
| 17 |
+
25.6640 8.0650 14.1790 C 0 0 0 0 0
|
| 18 |
+
26.1540 7.3880 15.2580 C 0 0 0 0 0
|
| 19 |
+
26.1177 3.7161 17.6297 H 0 0 0 0 0
|
| 20 |
+
27.2888 5.7019 18.4202 H 0 0 0 0 0
|
| 21 |
+
25.9234 4.2190 14.1273 H 0 0 0 0 0
|
| 22 |
+
25.0171 5.3798 12.1254 H 0 0 0 0 0
|
| 23 |
+
24.6730 9.2332 11.9821 H 0 0 0 0 0
|
| 24 |
+
24.2858 6.5152 10.5940 H 0 0 0 0 0
|
| 25 |
+
25.2437 8.0809 8.5690 H 0 0 0 0 0
|
| 26 |
+
25.6008 9.1527 14.2112 H 0 0 0 0 0
|
| 27 |
+
26.4758 7.9434 16.1390 H 0 0 0 0 0
|
| 28 |
+
1 2 1 0 0 0
|
| 29 |
+
1 3 1 0 0 0
|
| 30 |
+
1 4 1 0 0 0
|
| 31 |
+
4 5 4 0 0 0
|
| 32 |
+
4 14 4 0 0 0
|
| 33 |
+
5 6 4 0 0 0
|
| 34 |
+
6 7 4 0 0 0
|
| 35 |
+
7 8 1 0 0 0
|
| 36 |
+
7 13 4 0 0 0
|
| 37 |
+
8 9 2 0 0 0
|
| 38 |
+
9 10 1 0 0 0
|
| 39 |
+
10 11 1 0 0 0
|
| 40 |
+
10 12 2 0 0 0
|
| 41 |
+
13 14 4 0 0 0
|
| 42 |
+
2 15 1 0 0 0
|
| 43 |
+
3 16 1 0 0 0
|
| 44 |
+
5 17 1 0 0 0
|
| 45 |
+
6 18 1 0 0 0
|
| 46 |
+
8 19 1 0 0 0
|
| 47 |
+
9 20 1 0 0 0
|
| 48 |
+
11 21 1 0 0 0
|
| 49 |
+
13 22 1 0 0 0
|
| 50 |
+
14 23 1 0 0 0
|
| 51 |
+
M END
|
| 52 |
+
$$$$
|
1ke0/1ke0_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1ke0/1ke0_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1kr3/1kr3_ligand.mol2
ADDED
|
@@ -0,0 +1,90 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Sun Sep 9 21:50:03 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1kr3_ligand
|
| 7 |
+
36 38 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 3.6180 12.1470 -2.0490 C.ar 1 NON 0.1204
|
| 14 |
+
2 C2 4.0840 12.7090 -0.8590 C.ar 1 NON 0.0040
|
| 15 |
+
3 C3 3.1940 12.9160 0.1900 C.ar 1 NON 0.1282
|
| 16 |
+
4 C4 1.8870 12.3680 0.1490 C.ar 1 NON 0.0511
|
| 17 |
+
5 C5 1.4110 11.7910 -1.0620 C.ar 1 NON 0.0410
|
| 18 |
+
6 C6 2.3160 11.6410 -2.1520 C.ar 1 NON 0.1279
|
| 19 |
+
7 O8 3.6110 13.6760 1.2590 O.3 1 NON -0.2489
|
| 20 |
+
8 C9 2.8880 13.7170 2.4330 C.2 1 NON 0.1233
|
| 21 |
+
9 C10 1.6030 13.2910 2.5100 C.2 1 NON 0.0694
|
| 22 |
+
10 C11 1.0680 12.4600 1.3770 C.2 1 NON 0.1032
|
| 23 |
+
11 C12 3.6230 14.2910 3.6200 C.3 1 NON 0.0453
|
| 24 |
+
12 C13 2.6360 15.1120 4.4620 C.3 1 NON 0.0750
|
| 25 |
+
13 O14 1.4870 14.3110 4.7670 O.3 1 NON -0.3410
|
| 26 |
+
14 C15 0.7350 13.6760 3.7100 C.3 1 NON 0.1798
|
| 27 |
+
15 O16 1.9980 11.0210 -3.3550 O.3 1 NON -0.3374
|
| 28 |
+
16 O17 4.4170 12.0800 -3.1790 O.3 1 NON -0.3343
|
| 29 |
+
17 C18 -0.0040 11.3640 -1.2350 C.2 1 NON 0.0561
|
| 30 |
+
18 O19 -0.2030 10.0300 -1.3040 O.co2 1 NON -0.5640
|
| 31 |
+
19 O20 -0.4170 14.4440 3.3350 O.3 1 NON -0.3498
|
| 32 |
+
20 C22 -1.5000 14.6200 4.2260 C.3 1 NON 0.0408
|
| 33 |
+
21 C26 3.2370 15.6230 5.7750 C.3 1 NON -0.0360
|
| 34 |
+
22 O30 -0.9240 12.1510 -1.2970 O.co2 1 NON -0.5640
|
| 35 |
+
23 O31 -0.0030 11.9180 1.5190 O.2 1 NON -0.4271
|
| 36 |
+
24 H1 5.1280 12.9811 -0.7536 H 1 NON 0.0488
|
| 37 |
+
25 H2 4.4400 14.9396 3.2709 H 1 NON 0.0522
|
| 38 |
+
26 H3 4.0379 13.4740 4.2286 H 1 NON 0.0522
|
| 39 |
+
27 H4 2.3197 15.9811 3.8665 H 1 NON 0.0625
|
| 40 |
+
28 H5 0.3544 12.7320 4.1271 H 1 NON 0.0969
|
| 41 |
+
29 H6 1.7463 10.1201 -3.1888 H 1 NON 0.2435
|
| 42 |
+
30 H7 4.5178 11.1723 -3.4408 H 1 NON 0.2463
|
| 43 |
+
31 H8 -2.2739 15.2364 3.7452 H 1 NON 0.0526
|
| 44 |
+
32 H9 -1.1462 15.1218 5.1387 H 1 NON 0.0526
|
| 45 |
+
33 H10 -1.9229 13.6388 4.4875 H 1 NON 0.0526
|
| 46 |
+
34 H11 2.4791 16.2000 6.3251 H 1 NON 0.0257
|
| 47 |
+
35 H12 4.1011 16.2676 5.5564 H 1 NON 0.0257
|
| 48 |
+
36 H13 3.5623 14.7684 6.3865 H 1 NON 0.0257
|
| 49 |
+
@<TRIPOS>BOND
|
| 50 |
+
1 1 2 ar
|
| 51 |
+
2 1 6 ar
|
| 52 |
+
3 1 16 1
|
| 53 |
+
4 2 3 ar
|
| 54 |
+
5 3 4 ar
|
| 55 |
+
6 3 7 1
|
| 56 |
+
7 4 5 ar
|
| 57 |
+
8 4 10 1
|
| 58 |
+
9 5 6 ar
|
| 59 |
+
10 5 17 1
|
| 60 |
+
11 6 15 1
|
| 61 |
+
12 7 8 1
|
| 62 |
+
13 8 9 2
|
| 63 |
+
14 8 11 1
|
| 64 |
+
15 9 10 1
|
| 65 |
+
16 9 14 1
|
| 66 |
+
17 10 23 2
|
| 67 |
+
18 11 12 1
|
| 68 |
+
19 12 13 1
|
| 69 |
+
20 12 21 1
|
| 70 |
+
21 13 14 1
|
| 71 |
+
22 14 19 1
|
| 72 |
+
23 17 18 ar
|
| 73 |
+
24 17 22 ar
|
| 74 |
+
25 19 20 1
|
| 75 |
+
26 2 24 1
|
| 76 |
+
27 11 25 1
|
| 77 |
+
28 11 26 1
|
| 78 |
+
29 12 27 1
|
| 79 |
+
30 14 28 1
|
| 80 |
+
31 15 29 1
|
| 81 |
+
32 16 30 1
|
| 82 |
+
33 20 31 1
|
| 83 |
+
34 20 32 1
|
| 84 |
+
35 20 33 1
|
| 85 |
+
36 21 34 1
|
| 86 |
+
37 21 35 1
|
| 87 |
+
38 21 36 1
|
| 88 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 89 |
+
1 NON 1
|
| 90 |
+
|
1kr3/1kr3_ligand.sdf
ADDED
|
@@ -0,0 +1,82 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1kr3_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
37 39 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
3.6180 12.1470 -2.0490 C 0 0 0 0 0
|
| 6 |
+
4.0840 12.7090 -0.8590 C 0 0 0 0 0
|
| 7 |
+
3.1940 12.9160 0.1900 C 0 0 0 0 0
|
| 8 |
+
1.8870 12.3680 0.1490 C 0 0 0 0 0
|
| 9 |
+
1.4110 11.7910 -1.0620 C 0 0 0 0 0
|
| 10 |
+
2.3160 11.6410 -2.1520 C 0 0 0 0 0
|
| 11 |
+
3.6110 13.6760 1.2590 O 0 0 0 0 0
|
| 12 |
+
2.8880 13.7170 2.4330 C 0 0 0 0 0
|
| 13 |
+
1.6030 13.2910 2.5100 C 0 0 0 0 0
|
| 14 |
+
1.0680 12.4600 1.3770 C 0 0 0 0 0
|
| 15 |
+
3.6230 14.2910 3.6200 C 0 0 0 0 0
|
| 16 |
+
2.6360 15.1120 4.4620 C 0 0 0 0 0
|
| 17 |
+
1.4870 14.3110 4.7670 O 0 0 0 0 0
|
| 18 |
+
0.7350 13.6760 3.7100 C 0 0 0 0 0
|
| 19 |
+
1.9980 11.0210 -3.3550 O 0 0 0 0 0
|
| 20 |
+
4.4170 12.0800 -3.1790 O 0 0 0 0 0
|
| 21 |
+
-0.0040 11.3640 -1.2350 C 0 0 0 0 0
|
| 22 |
+
-0.2030 10.0300 -1.3040 O 0 0 0 0 0
|
| 23 |
+
-0.4170 14.4440 3.3350 O 0 0 0 0 0
|
| 24 |
+
-1.5000 14.6200 4.2260 C 0 0 0 0 0
|
| 25 |
+
3.2370 15.6230 5.7750 C 0 0 0 0 0
|
| 26 |
+
-0.9240 12.1510 -1.2970 O 0 0 0 0 0
|
| 27 |
+
-0.0030 11.9180 1.5190 O 0 0 0 0 0
|
| 28 |
+
5.1338 12.9826 -0.7530 H 0 0 0 0 0
|
| 29 |
+
4.4371 14.9297 3.2773 H 0 0 0 0 0
|
| 30 |
+
4.0404 13.4839 4.2221 H 0 0 0 0 0
|
| 31 |
+
2.3681 15.9832 3.8641 H 0 0 0 0 0
|
| 32 |
+
0.3648 12.7355 4.1179 H 0 0 0 0 0
|
| 33 |
+
1.0898 10.7114 -3.3239 H 0 0 0 0 0
|
| 34 |
+
3.9268 11.6640 -3.8919 H 0 0 0 0 0
|
| 35 |
+
0.6412 9.5778 -1.2371 H 0 0 0 0 0
|
| 36 |
+
-1.9181 13.6471 4.4843 H 0 0 0 0 0
|
| 37 |
+
-1.1481 15.1173 5.1299 H 0 0 0 0 0
|
| 38 |
+
-2.2661 15.2309 3.7485 H 0 0 0 0 0
|
| 39 |
+
3.5589 14.7753 6.3799 H 0 0 0 0 0
|
| 40 |
+
4.0931 16.2615 5.5570 H 0 0 0 0 0
|
| 41 |
+
2.4851 16.1946 6.3191 H 0 0 0 0 0
|
| 42 |
+
1 2 4 0 0 0
|
| 43 |
+
1 6 4 0 0 0
|
| 44 |
+
1 16 1 0 0 0
|
| 45 |
+
2 3 4 0 0 0
|
| 46 |
+
3 4 4 0 0 0
|
| 47 |
+
3 7 1 0 0 0
|
| 48 |
+
4 5 4 0 0 0
|
| 49 |
+
4 10 1 0 0 0
|
| 50 |
+
5 6 4 0 0 0
|
| 51 |
+
5 17 1 0 0 0
|
| 52 |
+
6 15 1 0 0 0
|
| 53 |
+
7 8 1 0 0 0
|
| 54 |
+
8 9 2 0 0 0
|
| 55 |
+
8 11 1 0 0 0
|
| 56 |
+
9 10 1 0 0 0
|
| 57 |
+
9 14 1 0 0 0
|
| 58 |
+
10 23 2 0 0 0
|
| 59 |
+
11 12 1 0 0 0
|
| 60 |
+
12 13 1 0 0 0
|
| 61 |
+
12 21 1 0 0 0
|
| 62 |
+
13 14 1 0 0 0
|
| 63 |
+
14 19 1 0 0 0
|
| 64 |
+
17 18 1 0 0 0
|
| 65 |
+
17 22 2 0 0 0
|
| 66 |
+
19 20 1 0 0 0
|
| 67 |
+
2 24 1 0 0 0
|
| 68 |
+
11 25 1 0 0 0
|
| 69 |
+
11 26 1 0 0 0
|
| 70 |
+
12 27 1 0 0 0
|
| 71 |
+
14 28 1 0 0 0
|
| 72 |
+
15 29 1 0 0 0
|
| 73 |
+
16 30 1 0 0 0
|
| 74 |
+
18 31 1 0 0 0
|
| 75 |
+
20 32 1 0 0 0
|
| 76 |
+
20 33 1 0 0 0
|
| 77 |
+
20 34 1 0 0 0
|
| 78 |
+
21 35 1 0 0 0
|
| 79 |
+
21 36 1 0 0 0
|
| 80 |
+
21 37 1 0 0 0
|
| 81 |
+
M END
|
| 82 |
+
$$$$
|
1kr3/1kr3_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1kr3/1kr3_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1lf3/1lf3_ligand.mol2
ADDED
|
@@ -0,0 +1,230 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:49 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1lf3_ligand
|
| 7 |
+
104 110 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 CA 16.4630 3.5060 26.2240 C.3 1 EH5 0.0785
|
| 14 |
+
2 CB 16.6440 2.1420 25.5490 C.3 1 EH5 0.0064
|
| 15 |
+
3 CG 17.4620 1.1940 26.3370 C.ar 1 EH5 -0.0408
|
| 16 |
+
4 CD1 18.7850 1.5160 26.7320 C.ar 1 EH5 -0.0603
|
| 17 |
+
5 CD2 16.9270 -0.0350 26.7130 C.ar 1 EH5 -0.0603
|
| 18 |
+
6 CE1 19.5410 0.6120 27.4770 C.ar 1 EH5 -0.0686
|
| 19 |
+
7 CE2 17.7030 -0.9480 27.4690 C.ar 1 EH5 -0.0686
|
| 20 |
+
8 CZ 19.0050 -0.6170 27.8480 C.ar 1 EH5 -0.0687
|
| 21 |
+
9 N2 15.8470 3.2740 27.4810 N.am 1 EH5 -0.2804
|
| 22 |
+
10 C1 15.5730 4.4430 25.3760 C.3 1 EH5 0.1000
|
| 23 |
+
11 CB1 15.1520 5.6260 26.2430 C.3 1 EH5 0.0623
|
| 24 |
+
12 N1 15.2530 6.7580 25.3480 N.am 1 EH5 -0.2689
|
| 25 |
+
13 O1 14.3600 3.7610 24.9360 O.3 1 EH5 -0.3873
|
| 26 |
+
14 C3 13.9810 7.1610 24.7140 C.3 1 EH5 0.0419
|
| 27 |
+
15 C4 12.8890 7.8540 25.4830 C.3 1 EH5 -0.0062
|
| 28 |
+
16 C2 16.5070 7.3490 25.2200 C.2 1 EH5 0.1809
|
| 29 |
+
17 C6 16.6400 8.5230 24.2760 C.3 1 EH5 0.0617
|
| 30 |
+
18 O2 17.5090 6.9460 25.8470 O.2 1 EH5 -0.3968
|
| 31 |
+
19 C7 18.0540 8.8160 23.8970 C.3 1 EH5 0.0731
|
| 32 |
+
20 C5 16.3630 3.5190 28.6840 C.2 1 EH5 0.1924
|
| 33 |
+
21 O3 17.5010 4.0060 28.9210 O.2 1 EH5 -0.3898
|
| 34 |
+
22 C10 18.0360 14.0790 20.7740 C.ar 1 EH5 -0.0523
|
| 35 |
+
23 C22 18.1650 12.6610 20.6020 C.ar 1 EH5 -0.0372
|
| 36 |
+
24 C14 18.0910 11.8500 21.7750 C.ar 1 EH5 0.0732
|
| 37 |
+
25 C18 17.9010 12.4110 23.0450 C.ar 1 EH5 0.0732
|
| 38 |
+
26 C32 17.7690 13.8100 23.2520 C.ar 1 EH5 -0.0372
|
| 39 |
+
27 C26 17.8360 14.6480 22.1080 C.ar 1 EH5 -0.0523
|
| 40 |
+
28 C30 18.1660 10.4640 21.9540 C.2 1 EH5 0.2402
|
| 41 |
+
29 N3 18.0300 10.1560 23.2990 N.am 1 EH5 -0.1821
|
| 42 |
+
30 C9 17.8710 11.3790 23.9420 C.2 1 EH5 0.2402
|
| 43 |
+
31 O7 17.7190 11.5270 25.1660 O.2 1 EH5 -0.3670
|
| 44 |
+
32 O4 18.3340 9.6180 21.0330 O.2 1 EH5 -0.3670
|
| 45 |
+
33 C11 13.5390 8.4290 27.8240 C.ar 1 EH5 -0.0800
|
| 46 |
+
34 C23 14.0010 9.3490 28.8450 C.ar 1 EH5 -0.0478
|
| 47 |
+
35 C15 14.2970 10.6790 28.4880 C.ar 1 EH5 0.1160
|
| 48 |
+
36 C19 14.1440 11.1080 27.1360 C.ar 1 EH5 0.1170
|
| 49 |
+
37 C33 13.6790 10.1710 26.1190 C.ar 1 EH5 -0.0396
|
| 50 |
+
38 C27 13.3760 8.8300 26.4710 C.ar 1 EH5 -0.0607
|
| 51 |
+
39 O5 14.7260 11.6960 29.2300 O.3 1 EH5 -0.2956
|
| 52 |
+
40 C8 14.8470 12.7640 28.3590 C.3 1 EH5 0.1854
|
| 53 |
+
41 O8 14.4950 12.4250 27.0710 O.3 1 EH5 -0.2927
|
| 54 |
+
42 C12 13.7290 2.3970 31.7360 C.ar 1 EH5 0.1557
|
| 55 |
+
43 C24 14.5570 1.4270 31.0820 C.ar 1 EH5 0.1174
|
| 56 |
+
44 C16 15.4230 1.8130 30.0800 C.ar 1 EH5 -0.0323
|
| 57 |
+
45 C20 15.4930 3.1690 29.6790 C.ar 1 EH5 0.0216
|
| 58 |
+
46 C34 14.6670 4.1540 30.2950 C.ar 1 EH5 -0.0323
|
| 59 |
+
47 C28 13.7780 3.7790 31.3220 C.ar 1 EH5 0.1174
|
| 60 |
+
48 O10 13.1010 1.9350 32.8860 O.3 1 EH5 -0.3100
|
| 61 |
+
49 O9 14.5910 0.0730 31.3870 O.3 1 EH5 -0.3270
|
| 62 |
+
50 O6 13.0330 4.8670 31.8280 O.3 1 EH5 -0.3270
|
| 63 |
+
51 C31 13.6030 5.9800 32.4780 C.3 1 EH5 0.0565
|
| 64 |
+
52 C37 14.2230 -0.9430 30.4990 C.3 1 EH5 0.0565
|
| 65 |
+
53 C36 14.0770 2.1030 34.0090 C.3 1 EH5 0.1004
|
| 66 |
+
54 C13 18.5030 2.5280 34.4360 C.ar 1 EH5 -0.0687
|
| 67 |
+
55 C25 17.8860 1.2940 34.6080 C.ar 1 EH5 -0.0685
|
| 68 |
+
56 C17 16.4830 1.1740 34.4730 C.ar 1 EH5 -0.0578
|
| 69 |
+
57 C21 15.6580 2.2760 34.1650 C.ar 1 EH5 -0.0135
|
| 70 |
+
58 C35 16.3070 3.5460 33.9900 C.ar 1 EH5 -0.0578
|
| 71 |
+
59 C29 17.7210 3.6710 34.1240 C.ar 1 EH5 -0.0685
|
| 72 |
+
60 H1 17.4458 3.9780 26.3695 H 1 EH5 0.0604
|
| 73 |
+
61 H2 17.1332 2.2978 24.5762 H 1 EH5 0.0449
|
| 74 |
+
62 H3 15.6503 1.6969 25.3927 H 1 EH5 0.0449
|
| 75 |
+
63 H4 19.2120 2.4724 26.4526 H 1 EH5 0.0557
|
| 76 |
+
64 H5 15.9141 -0.2941 26.4266 H 1 EH5 0.0557
|
| 77 |
+
65 H6 20.5529 0.8684 27.7690 H 1 EH5 0.0599
|
| 78 |
+
66 H7 17.2844 -1.9064 27.7539 H 1 EH5 0.0599
|
| 79 |
+
67 H8 19.5964 -1.3151 28.4294 H 1 EH5 0.0559
|
| 80 |
+
68 H9 14.9262 2.8846 27.4614 H 1 EH5 0.1847
|
| 81 |
+
69 H10 16.1386 4.7951 24.5007 H 1 EH5 0.0638
|
| 82 |
+
70 H11 15.8286 5.7434 27.1023 H 1 EH5 0.0549
|
| 83 |
+
71 H12 14.1202 5.5012 26.6031 H 1 EH5 0.0549
|
| 84 |
+
72 H13 14.5951 3.0180 24.3927 H 1 EH5 0.2100
|
| 85 |
+
73 H14 13.5349 6.2412 24.3079 H 1 EH5 0.0543
|
| 86 |
+
74 H15 14.2495 7.8345 23.8868 H 1 EH5 0.0543
|
| 87 |
+
75 H16 12.3014 7.0900 26.0130 H 1 EH5 0.0423
|
| 88 |
+
76 H17 12.2428 8.3815 24.7659 H 1 EH5 0.0423
|
| 89 |
+
77 H18 16.2172 9.4136 24.7640 H 1 EH5 0.0526
|
| 90 |
+
78 H19 16.0715 8.3017 23.3607 H 1 EH5 0.0526
|
| 91 |
+
79 H20 18.4179 8.0765 23.1686 H 1 EH5 0.0596
|
| 92 |
+
80 H21 18.7009 8.8036 24.7866 H 1 EH5 0.0596
|
| 93 |
+
81 H22 18.0869 14.7333 19.9112 H 1 EH5 0.0662
|
| 94 |
+
82 H23 18.3126 12.2228 19.6216 H 1 EH5 0.0682
|
| 95 |
+
83 H24 17.6229 14.2215 24.2442 H 1 EH5 0.0682
|
| 96 |
+
84 H25 17.7380 15.7214 22.2235 H 1 EH5 0.0662
|
| 97 |
+
85 H26 13.3115 7.4060 28.1010 H 1 EH5 0.0436
|
| 98 |
+
86 H27 14.1172 9.0173 29.8705 H 1 EH5 0.0493
|
| 99 |
+
87 H28 13.5647 10.4998 25.0924 H 1 EH5 0.0450
|
| 100 |
+
88 H29 15.8919 13.1077 28.3622 H 1 EH5 0.0970
|
| 101 |
+
89 H30 14.1921 13.5781 28.7030 H 1 EH5 0.0970
|
| 102 |
+
90 H31 16.0529 1.0746 29.5973 H 1 EH5 0.0474
|
| 103 |
+
91 H32 14.7226 5.1880 29.9745 H 1 EH5 0.0474
|
| 104 |
+
92 H33 12.8071 6.6801 32.7721 H 1 EH5 0.0572
|
| 105 |
+
93 H34 14.3018 6.4853 31.7951 H 1 EH5 0.0572
|
| 106 |
+
94 H35 14.1449 5.6435 33.3741 H 1 EH5 0.0572
|
| 107 |
+
95 H36 14.3429 -1.9201 30.9898 H 1 EH5 0.0572
|
| 108 |
+
96 H37 14.8643 -0.8999 29.6064 H 1 EH5 0.0572
|
| 109 |
+
97 H38 13.1723 -0.8081 30.2025 H 1 EH5 0.0572
|
| 110 |
+
98 H39 13.8776 1.2146 34.6262 H 1 EH5 0.0772
|
| 111 |
+
99 H40 13.6929 2.9982 34.5199 H 1 EH5 0.0772
|
| 112 |
+
100 H41 19.5783 2.6171 34.5399 H 1 EH5 0.0559
|
| 113 |
+
101 H42 18.4822 0.4207 34.8464 H 1 EH5 0.0599
|
| 114 |
+
102 H43 16.0257 0.2009 34.6111 H 1 EH5 0.0557
|
| 115 |
+
103 H44 15.7132 4.4214 33.7528 H 1 EH5 0.0557
|
| 116 |
+
104 H45 18.1972 4.6353 33.9881 H 1 EH5 0.0599
|
| 117 |
+
@<TRIPOS>BOND
|
| 118 |
+
1 1 2 1
|
| 119 |
+
2 9 1 1
|
| 120 |
+
3 1 10 1
|
| 121 |
+
4 2 3 1
|
| 122 |
+
5 3 4 ar
|
| 123 |
+
6 3 5 ar
|
| 124 |
+
7 4 6 ar
|
| 125 |
+
8 5 7 ar
|
| 126 |
+
9 6 8 ar
|
| 127 |
+
10 7 8 ar
|
| 128 |
+
11 20 9 am
|
| 129 |
+
12 10 11 1
|
| 130 |
+
13 10 13 1
|
| 131 |
+
14 11 12 1
|
| 132 |
+
15 12 14 1
|
| 133 |
+
16 12 16 am
|
| 134 |
+
17 14 15 1
|
| 135 |
+
18 15 38 1
|
| 136 |
+
19 16 17 1
|
| 137 |
+
20 16 18 2
|
| 138 |
+
21 17 19 1
|
| 139 |
+
22 19 29 1
|
| 140 |
+
23 20 21 2
|
| 141 |
+
24 45 20 1
|
| 142 |
+
25 23 22 ar
|
| 143 |
+
26 27 22 ar
|
| 144 |
+
27 24 23 ar
|
| 145 |
+
28 25 24 ar
|
| 146 |
+
29 28 24 1
|
| 147 |
+
30 25 26 ar
|
| 148 |
+
31 30 25 1
|
| 149 |
+
32 26 27 ar
|
| 150 |
+
33 29 28 am
|
| 151 |
+
34 28 32 2
|
| 152 |
+
35 29 30 am
|
| 153 |
+
36 30 31 2
|
| 154 |
+
37 33 34 ar
|
| 155 |
+
38 38 33 ar
|
| 156 |
+
39 34 35 ar
|
| 157 |
+
40 36 35 ar
|
| 158 |
+
41 35 39 1
|
| 159 |
+
42 37 36 ar
|
| 160 |
+
43 36 41 1
|
| 161 |
+
44 38 37 ar
|
| 162 |
+
45 40 39 1
|
| 163 |
+
46 41 40 1
|
| 164 |
+
47 42 43 ar
|
| 165 |
+
48 42 47 ar
|
| 166 |
+
49 48 42 1
|
| 167 |
+
50 43 44 ar
|
| 168 |
+
51 43 49 1
|
| 169 |
+
52 44 45 ar
|
| 170 |
+
53 46 45 ar
|
| 171 |
+
54 47 46 ar
|
| 172 |
+
55 47 50 1
|
| 173 |
+
56 53 48 1
|
| 174 |
+
57 49 52 1
|
| 175 |
+
58 50 51 1
|
| 176 |
+
59 57 53 1
|
| 177 |
+
60 55 54 ar
|
| 178 |
+
61 54 59 ar
|
| 179 |
+
62 56 55 ar
|
| 180 |
+
63 56 57 ar
|
| 181 |
+
64 57 58 ar
|
| 182 |
+
65 58 59 ar
|
| 183 |
+
66 1 60 1
|
| 184 |
+
67 2 61 1
|
| 185 |
+
68 2 62 1
|
| 186 |
+
69 4 63 1
|
| 187 |
+
70 5 64 1
|
| 188 |
+
71 6 65 1
|
| 189 |
+
72 7 66 1
|
| 190 |
+
73 8 67 1
|
| 191 |
+
74 9 68 1
|
| 192 |
+
75 10 69 1
|
| 193 |
+
76 11 70 1
|
| 194 |
+
77 11 71 1
|
| 195 |
+
78 13 72 1
|
| 196 |
+
79 14 73 1
|
| 197 |
+
80 14 74 1
|
| 198 |
+
81 15 75 1
|
| 199 |
+
82 15 76 1
|
| 200 |
+
83 17 77 1
|
| 201 |
+
84 17 78 1
|
| 202 |
+
85 19 79 1
|
| 203 |
+
86 19 80 1
|
| 204 |
+
87 22 81 1
|
| 205 |
+
88 23 82 1
|
| 206 |
+
89 26 83 1
|
| 207 |
+
90 27 84 1
|
| 208 |
+
91 33 85 1
|
| 209 |
+
92 34 86 1
|
| 210 |
+
93 37 87 1
|
| 211 |
+
94 40 88 1
|
| 212 |
+
95 40 89 1
|
| 213 |
+
96 44 90 1
|
| 214 |
+
97 46 91 1
|
| 215 |
+
98 51 92 1
|
| 216 |
+
99 51 93 1
|
| 217 |
+
100 51 94 1
|
| 218 |
+
101 52 95 1
|
| 219 |
+
102 52 96 1
|
| 220 |
+
103 52 97 1
|
| 221 |
+
104 53 98 1
|
| 222 |
+
105 53 99 1
|
| 223 |
+
106 54 100 1
|
| 224 |
+
107 55 101 1
|
| 225 |
+
108 56 102 1
|
| 226 |
+
109 58 103 1
|
| 227 |
+
110 59 104 1
|
| 228 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 229 |
+
1 EH5 1
|
| 230 |
+
|
1lf3/1lf3_ligand.sdf
ADDED
|
@@ -0,0 +1,220 @@
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1lf3_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
104110 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
16.4630 3.5060 26.2240 C 0 0 0 0 0
|
| 6 |
+
16.6440 2.1420 25.5490 C 0 0 0 0 0
|
| 7 |
+
17.4620 1.1940 26.3370 C 0 0 0 0 0
|
| 8 |
+
18.7850 1.5160 26.7320 C 0 0 0 0 0
|
| 9 |
+
16.9270 -0.0350 26.7130 C 0 0 0 0 0
|
| 10 |
+
19.5410 0.6120 27.4770 C 0 0 0 0 0
|
| 11 |
+
17.7030 -0.9480 27.4690 C 0 0 0 0 0
|
| 12 |
+
19.0050 -0.6170 27.8480 C 0 0 0 0 0
|
| 13 |
+
15.8470 3.2740 27.4810 N 0 0 0 0 0
|
| 14 |
+
15.5730 4.4430 25.3760 C 0 0 0 0 0
|
| 15 |
+
15.1520 5.6260 26.2430 C 0 0 0 0 0
|
| 16 |
+
15.2530 6.7580 25.3480 N 0 0 0 0 0
|
| 17 |
+
14.3600 3.7610 24.9360 O 0 0 0 0 0
|
| 18 |
+
13.9810 7.1610 24.7140 C 0 0 0 0 0
|
| 19 |
+
12.8890 7.8540 25.4830 C 0 0 0 0 0
|
| 20 |
+
16.5070 7.3490 25.2200 C 0 0 0 0 0
|
| 21 |
+
16.6400 8.5230 24.2760 C 0 0 0 0 0
|
| 22 |
+
17.5090 6.9460 25.8470 O 0 0 0 0 0
|
| 23 |
+
18.0540 8.8160 23.8970 C 0 0 0 0 0
|
| 24 |
+
16.3630 3.5190 28.6840 C 0 0 0 0 0
|
| 25 |
+
17.5010 4.0060 28.9210 O 0 0 0 0 0
|
| 26 |
+
18.0360 14.0790 20.7740 C 0 0 0 0 0
|
| 27 |
+
18.1650 12.6610 20.6020 C 0 0 0 0 0
|
| 28 |
+
18.0910 11.8500 21.7750 C 0 0 0 0 0
|
| 29 |
+
17.9010 12.4110 23.0450 C 0 0 0 0 0
|
| 30 |
+
17.7690 13.8100 23.2520 C 0 0 0 0 0
|
| 31 |
+
17.8360 14.6480 22.1080 C 0 0 0 0 0
|
| 32 |
+
18.1660 10.4640 21.9540 C 0 0 0 0 0
|
| 33 |
+
18.0300 10.1560 23.2990 N 0 0 0 0 0
|
| 34 |
+
17.8710 11.3790 23.9420 C 0 0 0 0 0
|
| 35 |
+
17.7190 11.5270 25.1660 O 0 0 0 0 0
|
| 36 |
+
18.3340 9.6180 21.0330 O 0 0 0 0 0
|
| 37 |
+
13.5390 8.4290 27.8240 C 0 0 0 0 0
|
| 38 |
+
14.0010 9.3490 28.8450 C 0 0 0 0 0
|
| 39 |
+
14.2970 10.6790 28.4880 C 0 0 0 0 0
|
| 40 |
+
14.1440 11.1080 27.1360 C 0 0 0 0 0
|
| 41 |
+
13.6790 10.1710 26.1190 C 0 0 0 0 0
|
| 42 |
+
13.3760 8.8300 26.4710 C 0 0 0 0 0
|
| 43 |
+
14.7260 11.6960 29.2300 O 0 0 0 0 0
|
| 44 |
+
14.8470 12.7640 28.3590 C 0 0 0 0 0
|
| 45 |
+
14.4950 12.4250 27.0710 O 0 0 0 0 0
|
| 46 |
+
13.7290 2.3970 31.7360 C 0 0 0 0 0
|
| 47 |
+
14.5570 1.4270 31.0820 C 0 0 0 0 0
|
| 48 |
+
15.4230 1.8130 30.0800 C 0 0 0 0 0
|
| 49 |
+
15.4930 3.1690 29.6790 C 0 0 0 0 0
|
| 50 |
+
14.6670 4.1540 30.2950 C 0 0 0 0 0
|
| 51 |
+
13.7780 3.7790 31.3220 C 0 0 0 0 0
|
| 52 |
+
13.1010 1.9350 32.8860 O 0 0 0 0 0
|
| 53 |
+
14.5910 0.0730 31.3870 O 0 0 0 0 0
|
| 54 |
+
13.0330 4.8670 31.8280 O 0 0 0 0 0
|
| 55 |
+
13.6030 5.9800 32.4780 C 0 0 0 0 0
|
| 56 |
+
14.2230 -0.9430 30.4990 C 0 0 0 0 0
|
| 57 |
+
14.0770 2.1030 34.0090 C 0 0 0 0 0
|
| 58 |
+
18.5030 2.5280 34.4360 C 0 0 0 0 0
|
| 59 |
+
17.8860 1.2940 34.6080 C 0 0 0 0 0
|
| 60 |
+
16.4830 1.1740 34.4730 C 0 0 0 0 0
|
| 61 |
+
15.6580 2.2760 34.1650 C 0 0 0 0 0
|
| 62 |
+
16.3070 3.5460 33.9900 C 0 0 0 0 0
|
| 63 |
+
17.7210 3.6710 34.1240 C 0 0 0 0 0
|
| 64 |
+
17.4322 3.9921 26.3361 H 0 0 0 0 0
|
| 65 |
+
17.1601 2.3113 24.6040 H 0 0 0 0 0
|
| 66 |
+
15.6539 1.7010 25.4334 H 0 0 0 0 0
|
| 67 |
+
19.2144 2.4777 26.4511 H 0 0 0 0 0
|
| 68 |
+
15.9085 -0.2955 26.4250 H 0 0 0 0 0
|
| 69 |
+
20.5585 0.8698 27.7707 H 0 0 0 0 0
|
| 70 |
+
17.2821 -1.9117 27.7555 H 0 0 0 0 0
|
| 71 |
+
19.5996 -1.3190 28.4326 H 0 0 0 0 0
|
| 72 |
+
14.9077 2.8768 27.4610 H 0 0 0 0 0
|
| 73 |
+
16.1419 4.7624 24.5028 H 0 0 0 0 0
|
| 74 |
+
15.7785 5.7376 27.1279 H 0 0 0 0 0
|
| 75 |
+
14.1486 5.5065 26.6518 H 0 0 0 0 0
|
| 76 |
+
14.5976 3.0102 24.3870 H 0 0 0 0 0
|
| 77 |
+
13.5278 6.2127 24.4251 H 0 0 0 0 0
|
| 78 |
+
14.2867 7.9046 23.9780 H 0 0 0 0 0
|
| 79 |
+
12.3429 7.0859 26.0307 H 0 0 0 0 0
|
| 80 |
+
12.2833 8.4012 24.7607 H 0 0 0 0 0
|
| 81 |
+
16.2456 9.4024 24.7851 H 0 0 0 0 0
|
| 82 |
+
16.0979 8.2758 23.3632 H 0 0 0 0 0
|
| 83 |
+
18.4424 8.0741 23.1992 H 0 0 0 0 0
|
| 84 |
+
18.7158 8.7765 24.7622 H 0 0 0 0 0
|
| 85 |
+
18.0872 14.7369 19.9064 H 0 0 0 0 0
|
| 86 |
+
18.3135 12.2204 19.6162 H 0 0 0 0 0
|
| 87 |
+
17.6221 14.2238 24.2496 H 0 0 0 0 0
|
| 88 |
+
17.7374 15.7273 22.2242 H 0 0 0 0 0
|
| 89 |
+
13.3102 7.4003 28.1026 H 0 0 0 0 0
|
| 90 |
+
14.1178 9.0155 29.8761 H 0 0 0 0 0
|
| 91 |
+
13.5641 10.5016 25.0867 H 0 0 0 0 0
|
| 92 |
+
15.8896 13.0820 28.3539 H 0 0 0 0 0
|
| 93 |
+
14.1783 13.5557 28.6969 H 0 0 0 0 0
|
| 94 |
+
16.0564 1.0705 29.5947 H 0 0 0 0 0
|
| 95 |
+
14.7229 5.1938 29.9727 H 0 0 0 0 0
|
| 96 |
+
14.1396 5.6452 33.3657 H 0 0 0 0 0
|
| 97 |
+
14.2952 6.4797 31.8003 H 0 0 0 0 0
|
| 98 |
+
12.8135 6.6729 32.7689 H 0 0 0 0 0
|
| 99 |
+
13.1818 -0.8082 30.2060 H 0 0 0 0 0
|
| 100 |
+
14.8592 -0.8992 29.6150 H 0 0 0 0 0
|
| 101 |
+
14.3422 -1.9106 30.9864 H 0 0 0 0 0
|
| 102 |
+
13.9973 1.0985 34.4246 H 0 0 0 0 0
|
| 103 |
+
13.7888 3.1118 34.3045 H 0 0 0 0 0
|
| 104 |
+
19.5843 2.6176 34.5404 H 0 0 0 0 0
|
| 105 |
+
18.4855 0.4158 34.8477 H 0 0 0 0 0
|
| 106 |
+
16.0232 0.1955 34.6119 H 0 0 0 0 0
|
| 107 |
+
15.7100 4.4262 33.7515 H 0 0 0 0 0
|
| 108 |
+
18.1998 4.6406 33.9874 H 0 0 0 0 0
|
| 109 |
+
1 2 1 0 0 0
|
| 110 |
+
9 1 1 0 0 0
|
| 111 |
+
1 10 1 0 0 0
|
| 112 |
+
2 3 1 0 0 0
|
| 113 |
+
3 4 4 0 0 0
|
| 114 |
+
3 5 4 0 0 0
|
| 115 |
+
4 6 4 0 0 0
|
| 116 |
+
5 7 4 0 0 0
|
| 117 |
+
6 8 4 0 0 0
|
| 118 |
+
7 8 4 0 0 0
|
| 119 |
+
20 9 1 0 0 0
|
| 120 |
+
10 11 1 0 0 0
|
| 121 |
+
10 13 1 0 0 0
|
| 122 |
+
11 12 1 0 0 0
|
| 123 |
+
12 14 1 0 0 0
|
| 124 |
+
12 16 1 0 0 0
|
| 125 |
+
14 15 1 0 0 0
|
| 126 |
+
15 38 1 0 0 0
|
| 127 |
+
16 17 1 0 0 0
|
| 128 |
+
16 18 2 0 0 0
|
| 129 |
+
17 19 1 0 0 0
|
| 130 |
+
19 29 1 0 0 0
|
| 131 |
+
20 21 2 0 0 0
|
| 132 |
+
45 20 1 0 0 0
|
| 133 |
+
23 22 4 0 0 0
|
| 134 |
+
27 22 4 0 0 0
|
| 135 |
+
24 23 4 0 0 0
|
| 136 |
+
25 24 4 0 0 0
|
| 137 |
+
28 24 1 0 0 0
|
| 138 |
+
25 26 4 0 0 0
|
| 139 |
+
30 25 1 0 0 0
|
| 140 |
+
26 27 4 0 0 0
|
| 141 |
+
29 28 1 0 0 0
|
| 142 |
+
28 32 2 0 0 0
|
| 143 |
+
29 30 1 0 0 0
|
| 144 |
+
30 31 2 0 0 0
|
| 145 |
+
33 34 4 0 0 0
|
| 146 |
+
38 33 4 0 0 0
|
| 147 |
+
34 35 4 0 0 0
|
| 148 |
+
36 35 4 0 0 0
|
| 149 |
+
35 39 1 0 0 0
|
| 150 |
+
37 36 4 0 0 0
|
| 151 |
+
36 41 1 0 0 0
|
| 152 |
+
38 37 4 0 0 0
|
| 153 |
+
40 39 1 0 0 0
|
| 154 |
+
41 40 1 0 0 0
|
| 155 |
+
42 43 4 0 0 0
|
| 156 |
+
42 47 4 0 0 0
|
| 157 |
+
48 42 1 0 0 0
|
| 158 |
+
43 44 4 0 0 0
|
| 159 |
+
43 49 1 0 0 0
|
| 160 |
+
44 45 4 0 0 0
|
| 161 |
+
46 45 4 0 0 0
|
| 162 |
+
47 46 4 0 0 0
|
| 163 |
+
47 50 1 0 0 0
|
| 164 |
+
53 48 1 0 0 0
|
| 165 |
+
49 52 1 0 0 0
|
| 166 |
+
50 51 1 0 0 0
|
| 167 |
+
57 53 1 0 0 0
|
| 168 |
+
55 54 4 0 0 0
|
| 169 |
+
54 59 4 0 0 0
|
| 170 |
+
56 55 4 0 0 0
|
| 171 |
+
56 57 4 0 0 0
|
| 172 |
+
57 58 4 0 0 0
|
| 173 |
+
58 59 4 0 0 0
|
| 174 |
+
1 60 1 0 0 0
|
| 175 |
+
2 61 1 0 0 0
|
| 176 |
+
2 62 1 0 0 0
|
| 177 |
+
4 63 1 0 0 0
|
| 178 |
+
5 64 1 0 0 0
|
| 179 |
+
6 65 1 0 0 0
|
| 180 |
+
7 66 1 0 0 0
|
| 181 |
+
8 67 1 0 0 0
|
| 182 |
+
9 68 1 0 0 0
|
| 183 |
+
10 69 1 0 0 0
|
| 184 |
+
11 70 1 0 0 0
|
| 185 |
+
11 71 1 0 0 0
|
| 186 |
+
13 72 1 0 0 0
|
| 187 |
+
14 73 1 0 0 0
|
| 188 |
+
14 74 1 0 0 0
|
| 189 |
+
15 75 1 0 0 0
|
| 190 |
+
15 76 1 0 0 0
|
| 191 |
+
17 77 1 0 0 0
|
| 192 |
+
17 78 1 0 0 0
|
| 193 |
+
19 79 1 0 0 0
|
| 194 |
+
19 80 1 0 0 0
|
| 195 |
+
22 81 1 0 0 0
|
| 196 |
+
23 82 1 0 0 0
|
| 197 |
+
26 83 1 0 0 0
|
| 198 |
+
27 84 1 0 0 0
|
| 199 |
+
33 85 1 0 0 0
|
| 200 |
+
34 86 1 0 0 0
|
| 201 |
+
37 87 1 0 0 0
|
| 202 |
+
40 88 1 0 0 0
|
| 203 |
+
40 89 1 0 0 0
|
| 204 |
+
44 90 1 0 0 0
|
| 205 |
+
46 91 1 0 0 0
|
| 206 |
+
51 92 1 0 0 0
|
| 207 |
+
51 93 1 0 0 0
|
| 208 |
+
51 94 1 0 0 0
|
| 209 |
+
52 95 1 0 0 0
|
| 210 |
+
52 96 1 0 0 0
|
| 211 |
+
52 97 1 0 0 0
|
| 212 |
+
53 98 1 0 0 0
|
| 213 |
+
53 99 1 0 0 0
|
| 214 |
+
54100 1 0 0 0
|
| 215 |
+
55101 1 0 0 0
|
| 216 |
+
56102 1 0 0 0
|
| 217 |
+
58103 1 0 0 0
|
| 218 |
+
59104 1 0 0 0
|
| 219 |
+
M END
|
| 220 |
+
$$$$
|
1lf3/1lf3_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1lf3/1lf3_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1m2r/1m2r_ligand.mol2
ADDED
|
@@ -0,0 +1,78 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:50 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1m2r_ligand
|
| 7 |
+
30 32 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 21.5130 7.6720 21.5810 C.ar 1 MNY 0.1017
|
| 14 |
+
2 C2 22.0260 7.7570 20.2360 C.ar 1 MNY 0.0684
|
| 15 |
+
3 C3 23.0010 6.7960 19.7840 C.ar 1 MNY 0.0684
|
| 16 |
+
4 C4 23.4540 5.7800 20.6920 C.ar 1 MNY 0.1017
|
| 17 |
+
5 C5 22.9340 5.7210 22.0060 C.ar 1 MNY -0.0297
|
| 18 |
+
6 C6 21.9770 6.6620 22.4480 C.ar 1 MNY -0.0297
|
| 19 |
+
7 C13 23.5400 6.8830 18.3890 C.2 1 MNY 0.1476
|
| 20 |
+
8 C14 23.0600 7.9470 17.4510 C.ar 1 MNY 0.0549
|
| 21 |
+
9 C15 22.0770 8.9050 17.9020 C.ar 1 MNY 0.0549
|
| 22 |
+
10 C16 21.5390 8.8170 19.2950 C.2 1 MNY 0.1476
|
| 23 |
+
11 C22 21.6190 9.9200 16.9970 C.ar 1 MNY 0.0482
|
| 24 |
+
12 C23 22.1450 9.9810 15.6890 C.ar 1 MNY -0.0431
|
| 25 |
+
13 C24 23.1090 9.0530 15.2480 C.ar 1 MNY -0.0431
|
| 26 |
+
14 C25 23.5750 8.0420 16.1080 C.ar 1 MNY 0.0482
|
| 27 |
+
15 O16 20.6980 9.6380 19.6810 O.2 1 MNY -0.3783
|
| 28 |
+
16 O13 24.3850 6.0580 17.9990 O.2 1 MNY -0.3783
|
| 29 |
+
17 O1 20.5630 8.5850 22.0650 O.3 1 MNY -0.3332
|
| 30 |
+
18 N22 20.6610 10.8750 17.3780 N.pl3 1 MNY -0.3379
|
| 31 |
+
19 N25 24.5640 7.1190 15.6050 N.pl3 1 MNY -0.3379
|
| 32 |
+
20 O4 24.4300 4.7990 20.2930 O.3 1 MNY -0.3332
|
| 33 |
+
21 H1 23.2737 4.9447 22.6820 H 1 MNY 0.0571
|
| 34 |
+
22 H2 21.5967 6.6068 23.4616 H 1 MNY 0.0571
|
| 35 |
+
23 H3 21.8016 10.7549 15.0121 H 1 MNY 0.0543
|
| 36 |
+
24 H4 23.4950 9.1186 14.2372 H 1 MNY 0.0543
|
| 37 |
+
25 H5 20.3428 9.2045 21.3793 H 1 MNY 0.2477
|
| 38 |
+
26 H6 20.2610 10.8530 18.3269 H 1 MNY 0.1712
|
| 39 |
+
27 H7 20.3589 11.5969 16.7083 H 1 MNY 0.1712
|
| 40 |
+
28 H8 24.9238 6.3685 16.2118 H 1 MNY 0.1712
|
| 41 |
+
29 H9 24.9100 7.2108 14.6392 H 1 MNY 0.1712
|
| 42 |
+
30 H10 24.6884 4.9589 19.3929 H 1 MNY 0.2477
|
| 43 |
+
@<TRIPOS>BOND
|
| 44 |
+
1 1 2 ar
|
| 45 |
+
2 1 6 ar
|
| 46 |
+
3 1 17 1
|
| 47 |
+
4 2 3 ar
|
| 48 |
+
5 2 10 1
|
| 49 |
+
6 3 4 ar
|
| 50 |
+
7 3 7 1
|
| 51 |
+
8 4 5 ar
|
| 52 |
+
9 4 20 1
|
| 53 |
+
10 5 6 ar
|
| 54 |
+
11 7 8 1
|
| 55 |
+
12 7 16 2
|
| 56 |
+
13 8 9 ar
|
| 57 |
+
14 8 14 ar
|
| 58 |
+
15 9 10 1
|
| 59 |
+
16 9 11 ar
|
| 60 |
+
17 10 15 2
|
| 61 |
+
18 11 12 ar
|
| 62 |
+
19 11 18 1
|
| 63 |
+
20 12 13 ar
|
| 64 |
+
21 13 14 ar
|
| 65 |
+
22 14 19 1
|
| 66 |
+
23 5 21 1
|
| 67 |
+
24 6 22 1
|
| 68 |
+
25 12 23 1
|
| 69 |
+
26 13 24 1
|
| 70 |
+
27 17 25 1
|
| 71 |
+
28 18 26 1
|
| 72 |
+
29 18 27 1
|
| 73 |
+
30 19 28 1
|
| 74 |
+
31 19 29 1
|
| 75 |
+
32 20 30 1
|
| 76 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 77 |
+
1 MNY 1
|
| 78 |
+
|
1m2r/1m2r_ligand.sdf
ADDED
|
@@ -0,0 +1,68 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1m2r_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
30 32 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
21.5130 7.6720 21.5810 C 0 0 0 0 0
|
| 6 |
+
22.0260 7.7570 20.2360 C 0 0 0 0 0
|
| 7 |
+
23.0010 6.7960 19.7840 C 0 0 0 0 0
|
| 8 |
+
23.4540 5.7800 20.6920 C 0 0 0 0 0
|
| 9 |
+
22.9340 5.7210 22.0060 C 0 0 0 0 0
|
| 10 |
+
21.9770 6.6620 22.4480 C 0 0 0 0 0
|
| 11 |
+
23.5400 6.8830 18.3890 C 0 0 0 0 0
|
| 12 |
+
23.0600 7.9470 17.4510 C 0 0 0 0 0
|
| 13 |
+
22.0770 8.9050 17.9020 C 0 0 0 0 0
|
| 14 |
+
21.5390 8.8170 19.2950 C 0 0 0 0 0
|
| 15 |
+
21.6190 9.9200 16.9970 C 0 0 0 0 0
|
| 16 |
+
22.1450 9.9810 15.6890 C 0 0 0 0 0
|
| 17 |
+
23.1090 9.0530 15.2480 C 0 0 0 0 0
|
| 18 |
+
23.5750 8.0420 16.1080 C 0 0 0 0 0
|
| 19 |
+
20.6980 9.6380 19.6810 O 0 0 0 0 0
|
| 20 |
+
24.3850 6.0580 17.9990 O 0 0 0 0 0
|
| 21 |
+
20.5630 8.5850 22.0650 O 0 0 0 0 0
|
| 22 |
+
20.6610 10.8750 17.3780 N 0 0 0 0 0
|
| 23 |
+
24.5640 7.1190 15.6050 N 0 0 0 0 0
|
| 24 |
+
24.4300 4.7990 20.2930 O 0 0 0 0 0
|
| 25 |
+
23.2755 4.9404 22.6858 H 0 0 0 0 0
|
| 26 |
+
21.5946 6.6065 23.4672 H 0 0 0 0 0
|
| 27 |
+
21.7997 10.7592 15.0084 H 0 0 0 0 0
|
| 28 |
+
23.4971 9.1190 14.2316 H 0 0 0 0 0
|
| 29 |
+
20.3460 8.3674 22.9745 H 0 0 0 0 0
|
| 30 |
+
20.2715 10.8587 18.3206 H 0 0 0 0 0
|
| 31 |
+
20.3552 11.5844 16.7120 H 0 0 0 0 0
|
| 32 |
+
24.9177 6.3737 16.2048 H 0 0 0 0 0
|
| 33 |
+
24.9092 7.2120 14.6497 H 0 0 0 0 0
|
| 34 |
+
24.6065 4.2075 21.0282 H 0 0 0 0 0
|
| 35 |
+
1 2 4 0 0 0
|
| 36 |
+
1 6 4 0 0 0
|
| 37 |
+
1 17 1 0 0 0
|
| 38 |
+
2 3 4 0 0 0
|
| 39 |
+
2 10 1 0 0 0
|
| 40 |
+
3 4 4 0 0 0
|
| 41 |
+
3 7 1 0 0 0
|
| 42 |
+
4 5 4 0 0 0
|
| 43 |
+
4 20 1 0 0 0
|
| 44 |
+
5 6 4 0 0 0
|
| 45 |
+
7 8 1 0 0 0
|
| 46 |
+
7 16 2 0 0 0
|
| 47 |
+
8 9 4 0 0 0
|
| 48 |
+
8 14 4 0 0 0
|
| 49 |
+
9 10 1 0 0 0
|
| 50 |
+
9 11 4 0 0 0
|
| 51 |
+
10 15 2 0 0 0
|
| 52 |
+
11 12 4 0 0 0
|
| 53 |
+
11 18 1 0 0 0
|
| 54 |
+
12 13 4 0 0 0
|
| 55 |
+
13 14 4 0 0 0
|
| 56 |
+
14 19 1 0 0 0
|
| 57 |
+
5 21 1 0 0 0
|
| 58 |
+
6 22 1 0 0 0
|
| 59 |
+
12 23 1 0 0 0
|
| 60 |
+
13 24 1 0 0 0
|
| 61 |
+
17 25 1 0 0 0
|
| 62 |
+
18 26 1 0 0 0
|
| 63 |
+
18 27 1 0 0 0
|
| 64 |
+
19 28 1 0 0 0
|
| 65 |
+
19 29 1 0 0 0
|
| 66 |
+
20 30 1 0 0 0
|
| 67 |
+
M END
|
| 68 |
+
$$$$
|
1m2r/1m2r_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1m2r/1m2r_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1mui/1mui_ligand.mol2
ADDED
|
@@ -0,0 +1,207 @@
|
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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 21:12:49 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1mui_ligand
|
| 7 |
+
94 97 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 -12.8260 12.8350 34.8630 C.3 1 AB1 0.0330
|
| 14 |
+
2 C2 -10.6950 13.4560 33.6930 C.3 1 AB1 0.0388
|
| 15 |
+
3 N1 -11.3120 14.7950 33.3690 N.am 1 AB1 -0.2377
|
| 16 |
+
4 C3 -12.6020 15.1110 33.7730 C.2 1 AB1 0.2622
|
| 17 |
+
5 N2 -13.3030 14.1780 34.4780 N.am 1 AB1 -0.2728
|
| 18 |
+
6 C4 -6.2280 18.1490 27.5220 C.ar 1 AB1 -0.0408
|
| 19 |
+
7 C5 -5.5330 18.8920 26.5370 C.ar 1 AB1 -0.0603
|
| 20 |
+
8 C6 -4.2180 18.5350 26.1490 C.ar 1 AB1 -0.0686
|
| 21 |
+
9 C7 -3.5830 17.4290 26.7450 C.ar 1 AB1 -0.0687
|
| 22 |
+
10 C8 -4.2660 16.6810 27.7290 C.ar 1 AB1 -0.0686
|
| 23 |
+
11 C9 -5.5790 17.0370 28.1160 C.ar 1 AB1 -0.0603
|
| 24 |
+
12 O1 -13.1160 16.1860 33.5160 O.2 1 AB1 -0.4005
|
| 25 |
+
13 C10 -10.5260 15.8120 32.5870 C.3 1 AB1 0.1362
|
| 26 |
+
14 C11 -10.3560 15.3130 31.1260 C.2 1 AB1 0.2023
|
| 27 |
+
15 N3 -11.2180 15.9240 30.2550 N.am 1 AB1 -0.2800
|
| 28 |
+
16 C12 -11.2830 15.6520 28.8020 C.3 1 AB1 0.0540
|
| 29 |
+
17 C13 -9.1410 16.1410 33.2720 C.3 1 AB1 -0.0063
|
| 30 |
+
18 C14 -8.3090 17.1860 32.5040 C.3 1 AB1 -0.0584
|
| 31 |
+
19 C15 -9.3490 16.6480 34.7180 C.3 1 AB1 -0.0584
|
| 32 |
+
20 O2 -9.5230 14.4560 30.8260 O.2 1 AB1 -0.3945
|
| 33 |
+
21 C16 -12.7040 11.1390 29.1350 C.ar 1 AB1 -0.0686
|
| 34 |
+
22 C17 -13.3650 11.1000 30.3860 C.ar 1 AB1 -0.0687
|
| 35 |
+
23 C18 -13.7730 12.3060 31.0020 C.ar 1 AB1 -0.0686
|
| 36 |
+
24 C19 -13.5190 13.5420 30.3650 C.ar 1 AB1 -0.0603
|
| 37 |
+
25 C20 -12.8550 13.5900 29.1090 C.ar 1 AB1 -0.0408
|
| 38 |
+
26 C21 -12.4510 12.3790 28.5010 C.ar 1 AB1 -0.0603
|
| 39 |
+
27 C22 -12.5910 14.9100 28.4420 C.3 1 AB1 0.0040
|
| 40 |
+
28 C23 -11.2870 16.9600 27.9810 C.3 1 AB1 0.0004
|
| 41 |
+
29 C24 -10.1160 17.9510 28.1120 C.3 1 AB1 0.0821
|
| 42 |
+
30 C25 -8.7120 17.4430 27.6950 C.3 1 AB1 0.0774
|
| 43 |
+
31 N4 -8.7530 17.0970 26.2550 N.am 1 AB1 -0.2772
|
| 44 |
+
32 C26 -8.2660 15.9270 25.7320 C.2 1 AB1 0.2068
|
| 45 |
+
33 C27 -8.3990 15.8070 24.2010 C.3 1 AB1 0.1556
|
| 46 |
+
34 O3 -8.7210 17.0700 23.5900 O.3 1 AB1 -0.3054
|
| 47 |
+
35 C28 -8.2970 17.1830 22.2520 C.ar 1 AB1 0.0966
|
| 48 |
+
36 O4 -10.4330 19.0340 27.2710 O.3 1 AB1 -0.3893
|
| 49 |
+
37 C29 -7.6370 18.5480 27.9160 C.3 1 AB1 0.0064
|
| 50 |
+
38 O5 -7.7420 15.0210 26.3890 O.2 1 AB1 -0.3941
|
| 51 |
+
39 C30 -9.0670 16.6400 21.1650 C.ar 1 AB1 -0.0230
|
| 52 |
+
40 C31 -8.5870 16.7880 19.8360 C.ar 1 AB1 -0.0759
|
| 53 |
+
41 C32 -7.3740 17.4590 19.5740 C.ar 1 AB1 -0.0862
|
| 54 |
+
42 C33 -6.6140 17.9970 20.6320 C.ar 1 AB1 -0.0759
|
| 55 |
+
43 C34 -7.0610 17.8680 21.9690 C.ar 1 AB1 -0.0230
|
| 56 |
+
44 C35 -6.2340 18.4510 23.0640 C.3 1 AB1 -0.0348
|
| 57 |
+
45 C36 -10.3740 15.9150 21.3830 C.3 1 AB1 -0.0348
|
| 58 |
+
46 C37 -11.2960 12.7740 34.9400 C.3 1 AB1 -0.0125
|
| 59 |
+
47 H1 -13.1741 12.1060 34.1164 H 1 AB1 0.0517
|
| 60 |
+
48 H2 -13.2424 12.5782 35.8482 H 1 AB1 0.0517
|
| 61 |
+
49 H3 -9.6185 13.6034 33.8643 H 1 AB1 0.0522
|
| 62 |
+
50 H4 -10.8411 12.7897 32.8300 H 1 AB1 0.0522
|
| 63 |
+
51 H5 -14.2290 14.4273 34.7615 H 1 AB1 0.1845
|
| 64 |
+
52 H6 -6.0138 19.7458 26.0734 H 1 AB1 0.0557
|
| 65 |
+
53 H7 -3.7005 19.1139 25.3926 H 1 AB1 0.0599
|
| 66 |
+
54 H8 -2.5768 17.1534 26.4507 H 1 AB1 0.0559
|
| 67 |
+
55 H9 -3.7809 15.8286 28.1907 H 1 AB1 0.0599
|
| 68 |
+
56 H10 -6.0931 16.4553 28.8725 H 1 AB1 0.0557
|
| 69 |
+
57 H11 -11.1090 16.7444 32.5604 H 1 AB1 0.0802
|
| 70 |
+
58 H12 -11.8496 16.6036 30.6281 H 1 AB1 0.1856
|
| 71 |
+
59 H13 -10.4155 15.0386 28.5170 H 1 AB1 0.0579
|
| 72 |
+
60 H14 -8.5609 15.2072 33.3100 H 1 AB1 0.0342
|
| 73 |
+
61 H15 -7.3630 17.3645 33.0362 H 1 AB1 0.0234
|
| 74 |
+
62 H16 -8.8746 18.1270 32.4360 H 1 AB1 0.0234
|
| 75 |
+
63 H17 -8.0953 16.8126 31.4916 H 1 AB1 0.0234
|
| 76 |
+
64 H18 -9.9421 15.9133 35.2823 H 1 AB1 0.0234
|
| 77 |
+
65 H19 -9.8816 17.6102 34.6962 H 1 AB1 0.0234
|
| 78 |
+
66 H20 -8.3713 16.7810 35.2041 H 1 AB1 0.0234
|
| 79 |
+
67 H21 -12.3904 10.2160 28.6608 H 1 AB1 0.0599
|
| 80 |
+
68 H22 -13.5578 10.1494 30.8701 H 1 AB1 0.0559
|
| 81 |
+
69 H23 -14.2792 12.2825 31.9602 H 1 AB1 0.0599
|
| 82 |
+
70 H24 -13.8342 14.4641 30.8398 H 1 AB1 0.0557
|
| 83 |
+
71 H25 -11.9442 12.4004 27.5430 H 1 AB1 0.0557
|
| 84 |
+
72 H26 -12.5791 14.7322 27.3565 H 1 AB1 0.0448
|
| 85 |
+
73 H27 -13.4273 15.5782 28.6950 H 1 AB1 0.0448
|
| 86 |
+
74 H28 -12.1997 17.5074 28.2590 H 1 AB1 0.0315
|
| 87 |
+
75 H29 -11.3416 16.6704 26.9212 H 1 AB1 0.0315
|
| 88 |
+
76 H30 -10.0608 18.2838 29.1590 H 1 AB1 0.0619
|
| 89 |
+
77 H31 -8.4507 16.5539 28.2876 H 1 AB1 0.0604
|
| 90 |
+
78 H32 -9.1613 17.7580 25.6254 H 1 AB1 0.1857
|
| 91 |
+
79 H33 -9.1965 15.0859 23.9686 H 1 AB1 0.0853
|
| 92 |
+
80 H34 -7.4457 15.4451 23.7884 H 1 AB1 0.0853
|
| 93 |
+
81 H35 -11.2911 19.3709 27.5003 H 1 AB1 0.2099
|
| 94 |
+
82 H36 -7.9229 19.4280 27.3212 H 1 AB1 0.0449
|
| 95 |
+
83 H37 -7.6323 18.8128 28.9836 H 1 AB1 0.0449
|
| 96 |
+
84 H38 -9.1608 16.3797 19.0119 H 1 AB1 0.0471
|
| 97 |
+
85 H39 -7.0245 17.5614 18.5530 H 1 AB1 0.0489
|
| 98 |
+
86 H40 -5.6835 18.5116 20.4211 H 1 AB1 0.0471
|
| 99 |
+
87 H41 -6.7218 18.2628 24.0318 H 1 AB1 0.0366
|
| 100 |
+
88 H42 -6.1325 19.5353 22.9093 H 1 AB1 0.0366
|
| 101 |
+
89 H43 -5.2376 17.9850 23.0589 H 1 AB1 0.0366
|
| 102 |
+
90 H44 -10.6025 15.8865 22.4586 H 1 AB1 0.0366
|
| 103 |
+
91 H45 -10.2921 14.8878 20.9982 H 1 AB1 0.0366
|
| 104 |
+
92 H46 -11.1793 16.4428 20.8510 H 1 AB1 0.0366
|
| 105 |
+
93 H47 -10.9715 11.7236 34.9766 H 1 AB1 0.0304
|
| 106 |
+
94 H48 -10.9525 13.2957 35.8455 H 1 AB1 0.0304
|
| 107 |
+
@<TRIPOS>BOND
|
| 108 |
+
1 5 1 1
|
| 109 |
+
2 46 1 1
|
| 110 |
+
3 3 2 1
|
| 111 |
+
4 2 46 1
|
| 112 |
+
5 3 4 am
|
| 113 |
+
6 13 3 1
|
| 114 |
+
7 4 5 am
|
| 115 |
+
8 4 12 2
|
| 116 |
+
9 6 7 ar
|
| 117 |
+
10 6 11 ar
|
| 118 |
+
11 37 6 1
|
| 119 |
+
12 7 8 ar
|
| 120 |
+
13 8 9 ar
|
| 121 |
+
14 10 9 ar
|
| 122 |
+
15 11 10 ar
|
| 123 |
+
16 14 13 1
|
| 124 |
+
17 13 17 1
|
| 125 |
+
18 15 14 am
|
| 126 |
+
19 14 20 2
|
| 127 |
+
20 16 15 1
|
| 128 |
+
21 16 27 1
|
| 129 |
+
22 28 16 1
|
| 130 |
+
23 17 18 1
|
| 131 |
+
24 17 19 1
|
| 132 |
+
25 21 22 ar
|
| 133 |
+
26 26 21 ar
|
| 134 |
+
27 23 22 ar
|
| 135 |
+
28 24 23 ar
|
| 136 |
+
29 25 24 ar
|
| 137 |
+
30 25 26 ar
|
| 138 |
+
31 27 25 1
|
| 139 |
+
32 29 28 1
|
| 140 |
+
33 30 29 1
|
| 141 |
+
34 29 36 1
|
| 142 |
+
35 30 31 1
|
| 143 |
+
36 30 37 1
|
| 144 |
+
37 31 32 am
|
| 145 |
+
38 32 33 1
|
| 146 |
+
39 32 38 2
|
| 147 |
+
40 33 34 1
|
| 148 |
+
41 34 35 1
|
| 149 |
+
42 35 39 ar
|
| 150 |
+
43 35 43 ar
|
| 151 |
+
44 39 40 ar
|
| 152 |
+
45 39 45 1
|
| 153 |
+
46 40 41 ar
|
| 154 |
+
47 41 42 ar
|
| 155 |
+
48 42 43 ar
|
| 156 |
+
49 43 44 1
|
| 157 |
+
50 1 47 1
|
| 158 |
+
51 1 48 1
|
| 159 |
+
52 2 49 1
|
| 160 |
+
53 2 50 1
|
| 161 |
+
54 5 51 1
|
| 162 |
+
55 7 52 1
|
| 163 |
+
56 8 53 1
|
| 164 |
+
57 9 54 1
|
| 165 |
+
58 10 55 1
|
| 166 |
+
59 11 56 1
|
| 167 |
+
60 13 57 1
|
| 168 |
+
61 15 58 1
|
| 169 |
+
62 16 59 1
|
| 170 |
+
63 17 60 1
|
| 171 |
+
64 18 61 1
|
| 172 |
+
65 18 62 1
|
| 173 |
+
66 18 63 1
|
| 174 |
+
67 19 64 1
|
| 175 |
+
68 19 65 1
|
| 176 |
+
69 19 66 1
|
| 177 |
+
70 21 67 1
|
| 178 |
+
71 22 68 1
|
| 179 |
+
72 23 69 1
|
| 180 |
+
73 24 70 1
|
| 181 |
+
74 26 71 1
|
| 182 |
+
75 27 72 1
|
| 183 |
+
76 27 73 1
|
| 184 |
+
77 28 74 1
|
| 185 |
+
78 28 75 1
|
| 186 |
+
79 29 76 1
|
| 187 |
+
80 30 77 1
|
| 188 |
+
81 31 78 1
|
| 189 |
+
82 33 79 1
|
| 190 |
+
83 33 80 1
|
| 191 |
+
84 36 81 1
|
| 192 |
+
85 37 82 1
|
| 193 |
+
86 37 83 1
|
| 194 |
+
87 40 84 1
|
| 195 |
+
88 41 85 1
|
| 196 |
+
89 42 86 1
|
| 197 |
+
90 44 87 1
|
| 198 |
+
91 44 88 1
|
| 199 |
+
92 44 89 1
|
| 200 |
+
93 45 90 1
|
| 201 |
+
94 45 91 1
|
| 202 |
+
95 45 92 1
|
| 203 |
+
96 46 93 1
|
| 204 |
+
97 46 94 1
|
| 205 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 206 |
+
1 AB1 1
|
| 207 |
+
|
1mui/1mui_ligand.sdf
ADDED
|
@@ -0,0 +1,197 @@
|
|
|
|
|
|
|
|
|
|
|
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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 |
+
1mui_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
94 97 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-12.8260 12.8350 34.8630 C 0 0 0 0 0
|
| 6 |
+
-10.6950 13.4560 33.6930 C 0 0 0 0 0
|
| 7 |
+
-11.3120 14.7950 33.3690 N 0 0 0 0 0
|
| 8 |
+
-12.6020 15.1110 33.7730 C 0 0 0 0 0
|
| 9 |
+
-13.3030 14.1780 34.4780 N 0 0 0 0 0
|
| 10 |
+
-6.2280 18.1490 27.5220 C 0 0 0 0 0
|
| 11 |
+
-5.5330 18.8920 26.5370 C 0 0 0 0 0
|
| 12 |
+
-4.2180 18.5350 26.1490 C 0 0 0 0 0
|
| 13 |
+
-3.5830 17.4290 26.7450 C 0 0 0 0 0
|
| 14 |
+
-4.2660 16.6810 27.7290 C 0 0 0 0 0
|
| 15 |
+
-5.5790 17.0370 28.1160 C 0 0 0 0 0
|
| 16 |
+
-13.1160 16.1860 33.5160 O 0 0 0 0 0
|
| 17 |
+
-10.5260 15.8120 32.5870 C 0 0 0 0 0
|
| 18 |
+
-10.3560 15.3130 31.1260 C 0 0 0 0 0
|
| 19 |
+
-11.2180 15.9240 30.2550 N 0 0 0 0 0
|
| 20 |
+
-11.2830 15.6520 28.8020 C 0 0 0 0 0
|
| 21 |
+
-9.1410 16.1410 33.2720 C 0 0 0 0 0
|
| 22 |
+
-8.3090 17.1860 32.5040 C 0 0 0 0 0
|
| 23 |
+
-9.3490 16.6480 34.7180 C 0 0 0 0 0
|
| 24 |
+
-9.5230 14.4560 30.8260 O 0 0 0 0 0
|
| 25 |
+
-12.7040 11.1390 29.1350 C 0 0 0 0 0
|
| 26 |
+
-13.3650 11.1000 30.3860 C 0 0 0 0 0
|
| 27 |
+
-13.7730 12.3060 31.0020 C 0 0 0 0 0
|
| 28 |
+
-13.5190 13.5420 30.3650 C 0 0 0 0 0
|
| 29 |
+
-12.8550 13.5900 29.1090 C 0 0 0 0 0
|
| 30 |
+
-12.4510 12.3790 28.5010 C 0 0 0 0 0
|
| 31 |
+
-12.5910 14.9100 28.4420 C 0 0 0 0 0
|
| 32 |
+
-11.2870 16.9600 27.9810 C 0 0 0 0 0
|
| 33 |
+
-10.1160 17.9510 28.1120 C 0 0 0 0 0
|
| 34 |
+
-8.7120 17.4430 27.6950 C 0 0 0 0 0
|
| 35 |
+
-8.7530 17.0970 26.2550 N 0 0 0 0 0
|
| 36 |
+
-8.2660 15.9270 25.7320 C 0 0 0 0 0
|
| 37 |
+
-8.3990 15.8070 24.2010 C 0 0 0 0 0
|
| 38 |
+
-8.7210 17.0700 23.5900 O 0 0 0 0 0
|
| 39 |
+
-8.2970 17.1830 22.2520 C 0 0 0 0 0
|
| 40 |
+
-10.4330 19.0340 27.2710 O 0 0 0 0 0
|
| 41 |
+
-7.6370 18.5480 27.9160 C 0 0 0 0 0
|
| 42 |
+
-7.7420 15.0210 26.3890 O 0 0 0 0 0
|
| 43 |
+
-9.0670 16.6400 21.1650 C 0 0 0 0 0
|
| 44 |
+
-8.5870 16.7880 19.8360 C 0 0 0 0 0
|
| 45 |
+
-7.3740 17.4590 19.5740 C 0 0 0 0 0
|
| 46 |
+
-6.6140 17.9970 20.6320 C 0 0 0 0 0
|
| 47 |
+
-7.0610 17.8680 21.9690 C 0 0 0 0 0
|
| 48 |
+
-6.2340 18.4510 23.0640 C 0 0 0 0 0
|
| 49 |
+
-10.3740 15.9150 21.3830 C 0 0 0 0 0
|
| 50 |
+
-11.2960 12.7740 34.9400 C 0 0 0 0 0
|
| 51 |
+
-13.1594 12.1236 34.1075 H 0 0 0 0 0
|
| 52 |
+
-13.2281 12.5982 35.8480 H 0 0 0 0 0
|
| 53 |
+
-9.6379 13.6274 33.8958 H 0 0 0 0 0
|
| 54 |
+
-10.8821 12.7994 32.8433 H 0 0 0 0 0
|
| 55 |
+
-14.2475 14.4323 34.7671 H 0 0 0 0 0
|
| 56 |
+
-6.0165 19.7505 26.0708 H 0 0 0 0 0
|
| 57 |
+
-3.6976 19.1171 25.3885 H 0 0 0 0 0
|
| 58 |
+
-2.5712 17.1519 26.4490 H 0 0 0 0 0
|
| 59 |
+
-3.7782 15.8239 28.1932 H 0 0 0 0 0
|
| 60 |
+
-6.0960 16.4520 28.8767 H 0 0 0 0 0
|
| 61 |
+
-11.0783 16.7516 32.5718 H 0 0 0 0 0
|
| 62 |
+
-11.8623 16.6172 30.6356 H 0 0 0 0 0
|
| 63 |
+
-10.4052 15.0509 28.5647 H 0 0 0 0 0
|
| 64 |
+
-8.5867 15.2025 33.2684 H 0 0 0 0 0
|
| 65 |
+
-8.0980 16.8148 31.5011 H 0 0 0 0 0
|
| 66 |
+
-8.8705 18.1178 32.4372 H 0 0 0 0 0
|
| 67 |
+
-7.3720 17.3620 33.0323 H 0 0 0 0 0
|
| 68 |
+
-9.9564 17.5529 34.7005 H 0 0 0 0 0
|
| 69 |
+
-9.8562 15.8797 35.3016 H 0 0 0 0 0
|
| 70 |
+
-8.3806 16.8675 35.1675 H 0 0 0 0 0
|
| 71 |
+
-12.3887 10.2109 28.6582 H 0 0 0 0 0
|
| 72 |
+
-13.5588 10.1442 30.8728 H 0 0 0 0 0
|
| 73 |
+
-14.2820 12.2824 31.9655 H 0 0 0 0 0
|
| 74 |
+
-13.8360 14.4692 30.8425 H 0 0 0 0 0
|
| 75 |
+
-11.9414 12.4005 27.5377 H 0 0 0 0 0
|
| 76 |
+
-12.5154 14.6877 27.3776 H 0 0 0 0 0
|
| 77 |
+
-13.3971 15.5670 28.7687 H 0 0 0 0 0
|
| 78 |
+
-12.1535 17.5104 28.3474 H 0 0 0 0 0
|
| 79 |
+
-11.2523 16.6312 26.9423 H 0 0 0 0 0
|
| 80 |
+
-10.0265 18.1764 29.1747 H 0 0 0 0 0
|
| 81 |
+
-8.4496 16.5755 28.3006 H 0 0 0 0 0
|
| 82 |
+
-9.1694 17.7712 25.6128 H 0 0 0 0 0
|
| 83 |
+
-9.2042 15.1059 23.9816 H 0 0 0 0 0
|
| 84 |
+
-7.4440 15.4669 23.8004 H 0 0 0 0 0
|
| 85 |
+
-9.7310 19.6874 27.3142 H 0 0 0 0 0
|
| 86 |
+
-7.9157 19.3924 27.2856 H 0 0 0 0 0
|
| 87 |
+
-7.6187 18.7638 28.9843 H 0 0 0 0 0
|
| 88 |
+
-9.1639 16.3774 19.0073 H 0 0 0 0 0
|
| 89 |
+
-7.0225 17.5620 18.5474 H 0 0 0 0 0
|
| 90 |
+
-5.6784 18.5144 20.4199 H 0 0 0 0 0
|
| 91 |
+
-6.8191 19.1973 23.6015 H 0 0 0 0 0
|
| 92 |
+
-5.9329 17.6599 23.7507 H 0 0 0 0 0
|
| 93 |
+
-5.3476 18.9206 22.6375 H 0 0 0 0 0
|
| 94 |
+
-10.2037 15.0439 22.0156 H 0 0 0 0 0
|
| 95 |
+
-11.0832 16.5853 21.8687 H 0 0 0 0 0
|
| 96 |
+
-10.7750 15.5945 20.4215 H 0 0 0 0 0
|
| 97 |
+
-10.9738 11.7334 34.9777 H 0 0 0 0 0
|
| 98 |
+
-10.9550 13.2895 35.8378 H 0 0 0 0 0
|
| 99 |
+
5 1 1 0 0 0
|
| 100 |
+
46 1 1 0 0 0
|
| 101 |
+
3 2 1 0 0 0
|
| 102 |
+
2 46 1 0 0 0
|
| 103 |
+
3 4 1 0 0 0
|
| 104 |
+
13 3 1 0 0 0
|
| 105 |
+
4 5 1 0 0 0
|
| 106 |
+
4 12 2 0 0 0
|
| 107 |
+
6 7 4 0 0 0
|
| 108 |
+
6 11 4 0 0 0
|
| 109 |
+
37 6 1 0 0 0
|
| 110 |
+
7 8 4 0 0 0
|
| 111 |
+
8 9 4 0 0 0
|
| 112 |
+
10 9 4 0 0 0
|
| 113 |
+
11 10 4 0 0 0
|
| 114 |
+
14 13 1 0 0 0
|
| 115 |
+
13 17 1 0 0 0
|
| 116 |
+
15 14 1 0 0 0
|
| 117 |
+
14 20 2 0 0 0
|
| 118 |
+
16 15 1 0 0 0
|
| 119 |
+
16 27 1 0 0 0
|
| 120 |
+
28 16 1 0 0 0
|
| 121 |
+
17 18 1 0 0 0
|
| 122 |
+
17 19 1 0 0 0
|
| 123 |
+
21 22 4 0 0 0
|
| 124 |
+
26 21 4 0 0 0
|
| 125 |
+
23 22 4 0 0 0
|
| 126 |
+
24 23 4 0 0 0
|
| 127 |
+
25 24 4 0 0 0
|
| 128 |
+
25 26 4 0 0 0
|
| 129 |
+
27 25 1 0 0 0
|
| 130 |
+
29 28 1 0 0 0
|
| 131 |
+
30 29 1 0 0 0
|
| 132 |
+
29 36 1 0 0 0
|
| 133 |
+
30 31 1 0 0 0
|
| 134 |
+
30 37 1 0 0 0
|
| 135 |
+
31 32 1 0 0 0
|
| 136 |
+
32 33 1 0 0 0
|
| 137 |
+
32 38 2 0 0 0
|
| 138 |
+
33 34 1 0 0 0
|
| 139 |
+
34 35 1 0 0 0
|
| 140 |
+
35 39 4 0 0 0
|
| 141 |
+
35 43 4 0 0 0
|
| 142 |
+
39 40 4 0 0 0
|
| 143 |
+
39 45 1 0 0 0
|
| 144 |
+
40 41 4 0 0 0
|
| 145 |
+
41 42 4 0 0 0
|
| 146 |
+
42 43 4 0 0 0
|
| 147 |
+
43 44 1 0 0 0
|
| 148 |
+
1 47 1 0 0 0
|
| 149 |
+
1 48 1 0 0 0
|
| 150 |
+
2 49 1 0 0 0
|
| 151 |
+
2 50 1 0 0 0
|
| 152 |
+
5 51 1 0 0 0
|
| 153 |
+
7 52 1 0 0 0
|
| 154 |
+
8 53 1 0 0 0
|
| 155 |
+
9 54 1 0 0 0
|
| 156 |
+
10 55 1 0 0 0
|
| 157 |
+
11 56 1 0 0 0
|
| 158 |
+
13 57 1 0 0 0
|
| 159 |
+
15 58 1 0 0 0
|
| 160 |
+
16 59 1 0 0 0
|
| 161 |
+
17 60 1 0 0 0
|
| 162 |
+
18 61 1 0 0 0
|
| 163 |
+
18 62 1 0 0 0
|
| 164 |
+
18 63 1 0 0 0
|
| 165 |
+
19 64 1 0 0 0
|
| 166 |
+
19 65 1 0 0 0
|
| 167 |
+
19 66 1 0 0 0
|
| 168 |
+
21 67 1 0 0 0
|
| 169 |
+
22 68 1 0 0 0
|
| 170 |
+
23 69 1 0 0 0
|
| 171 |
+
24 70 1 0 0 0
|
| 172 |
+
26 71 1 0 0 0
|
| 173 |
+
27 72 1 0 0 0
|
| 174 |
+
27 73 1 0 0 0
|
| 175 |
+
28 74 1 0 0 0
|
| 176 |
+
28 75 1 0 0 0
|
| 177 |
+
29 76 1 0 0 0
|
| 178 |
+
30 77 1 0 0 0
|
| 179 |
+
31 78 1 0 0 0
|
| 180 |
+
33 79 1 0 0 0
|
| 181 |
+
33 80 1 0 0 0
|
| 182 |
+
36 81 1 0 0 0
|
| 183 |
+
37 82 1 0 0 0
|
| 184 |
+
37 83 1 0 0 0
|
| 185 |
+
40 84 1 0 0 0
|
| 186 |
+
41 85 1 0 0 0
|
| 187 |
+
42 86 1 0 0 0
|
| 188 |
+
44 87 1 0 0 0
|
| 189 |
+
44 88 1 0 0 0
|
| 190 |
+
44 89 1 0 0 0
|
| 191 |
+
45 90 1 0 0 0
|
| 192 |
+
45 91 1 0 0 0
|
| 193 |
+
45 92 1 0 0 0
|
| 194 |
+
46 93 1 0 0 0
|
| 195 |
+
46 94 1 0 0 0
|
| 196 |
+
M END
|
| 197 |
+
$$$$
|
1mui/1mui_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1mui/1mui_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1o2g/1o2g_ligand.mol2
ADDED
|
@@ -0,0 +1,105 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:50 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1o2g_ligand
|
| 7 |
+
43 46 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 11.5100 -11.6470 22.5770 C.ar 1 696 0.0081
|
| 14 |
+
2 C2 11.9960 -10.3580 22.1890 C.ar 1 696 -0.0716
|
| 15 |
+
3 C3 12.8590 -10.2060 21.1080 C.ar 1 696 -0.0437
|
| 16 |
+
4 C4 13.2380 -11.3410 20.4050 C.ar 1 696 0.0625
|
| 17 |
+
5 C5 12.7680 -12.5750 20.7860 C.ar 1 696 -0.0269
|
| 18 |
+
6 C6 11.9060 -12.7540 21.8260 C.ar 1 696 -0.0699
|
| 19 |
+
7 C7 10.6970 -11.7620 23.7050 C.cat 1 696 0.2284
|
| 20 |
+
8 N1 9.9910 -12.8580 23.9020 N.pl3 1 696 -0.2733
|
| 21 |
+
9 N2 10.5960 -10.7460 24.5320 N.pl3 1 696 -0.2733
|
| 22 |
+
10 N3 13.9860 -11.4730 19.3660 N.pl3 1 696 -0.2762
|
| 23 |
+
11 CN4 13.1510 -13.6000 19.8200 C.2 1 696 -0.0577
|
| 24 |
+
12 C8 13.9760 -12.7630 19.0070 C.2 1 696 0.0606
|
| 25 |
+
13 C1' 14.8490 -13.3090 18.0820 C.ar 1 696 0.0381
|
| 26 |
+
14 C2' 14.8170 -14.7040 17.8360 C.ar 1 696 -0.0591
|
| 27 |
+
15 C3' 15.6500 -15.2640 16.8830 C.ar 1 696 -0.0712
|
| 28 |
+
16 C4' 16.5440 -14.4630 16.1910 C.ar 1 696 -0.0615
|
| 29 |
+
17 C5' 16.6460 -13.0830 16.4510 C.ar 1 696 0.0146
|
| 30 |
+
18 C6' 15.7820 -12.5170 17.4160 C.ar 1 696 0.1121
|
| 31 |
+
19 O6' 15.7850 -11.1630 17.6660 O.3 1 696 -0.3267
|
| 32 |
+
20 C1'' 17.6360 -12.3600 15.7350 C.ar 1 696 -0.0215
|
| 33 |
+
21 C2'' 17.3410 -11.2050 15.0030 C.ar 1 696 -0.0570
|
| 34 |
+
22 C3'' 18.3400 -10.5460 14.2720 C.ar 1 696 -0.0632
|
| 35 |
+
23 C4'' 19.6550 -11.0370 14.2590 C.ar 1 696 -0.0635
|
| 36 |
+
24 C5'' 19.9650 -12.1780 14.9970 C.ar 1 696 -0.0632
|
| 37 |
+
25 C6'' 18.9680 -12.8340 15.7260 C.ar 1 696 -0.0570
|
| 38 |
+
26 H1 11.6857 -9.4828 22.7483 H 1 696 0.0528
|
| 39 |
+
27 H2 13.2257 -9.2267 20.8225 H 1 696 0.0539
|
| 40 |
+
28 H3 11.5331 -13.7430 22.0665 H 1 696 0.0531
|
| 41 |
+
29 H4 9.3913 -12.9415 24.7352 H 1 696 0.3180
|
| 42 |
+
30 H5 10.0392 -13.6307 23.2227 H 1 696 0.3180
|
| 43 |
+
31 H6 11.1511 -9.8935 24.3707 H 1 696 0.3180
|
| 44 |
+
32 H7 9.9617 -10.8020 25.3416 H 1 696 0.3180
|
| 45 |
+
33 H8 14.5025 -10.7178 18.8929 H 1 696 0.2230
|
| 46 |
+
34 H9 12.8930 -14.6553 19.7439 H 1 696 0.0294
|
| 47 |
+
35 H10 14.1372 -15.3354 18.3966 H 1 696 0.0593
|
| 48 |
+
36 H11 15.6030 -16.3275 16.6784 H 1 696 0.0530
|
| 49 |
+
37 H12 17.1785 -14.9083 15.4332 H 1 696 0.0593
|
| 50 |
+
38 H13 15.1449 -10.9650 18.3396 H 1 696 0.2521
|
| 51 |
+
39 H14 16.3295 -10.8153 15.0008 H 1 696 0.0606
|
| 52 |
+
40 H15 18.0948 -9.6504 13.7126 H 1 696 0.0613
|
| 53 |
+
41 H16 20.4216 -10.5339 13.6809 H 1 696 0.0603
|
| 54 |
+
42 H17 20.9804 -12.5575 15.0059 H 1 696 0.0613
|
| 55 |
+
43 H18 19.2210 -13.7217 16.2943 H 1 696 0.0606
|
| 56 |
+
@<TRIPOS>BOND
|
| 57 |
+
1 1 2 ar
|
| 58 |
+
2 1 6 ar
|
| 59 |
+
3 1 7 1
|
| 60 |
+
4 2 3 ar
|
| 61 |
+
5 2 26 1
|
| 62 |
+
6 3 4 ar
|
| 63 |
+
7 3 27 1
|
| 64 |
+
8 4 5 ar
|
| 65 |
+
9 4 10 1
|
| 66 |
+
10 5 6 ar
|
| 67 |
+
11 5 11 1
|
| 68 |
+
12 6 28 1
|
| 69 |
+
13 7 8 ar
|
| 70 |
+
14 7 9 ar
|
| 71 |
+
15 8 29 1
|
| 72 |
+
16 8 30 1
|
| 73 |
+
17 9 31 1
|
| 74 |
+
18 9 32 1
|
| 75 |
+
19 10 12 1
|
| 76 |
+
20 10 33 1
|
| 77 |
+
21 11 12 2
|
| 78 |
+
22 11 34 1
|
| 79 |
+
23 12 13 1
|
| 80 |
+
24 13 14 ar
|
| 81 |
+
25 13 18 ar
|
| 82 |
+
26 14 15 ar
|
| 83 |
+
27 14 35 1
|
| 84 |
+
28 15 16 ar
|
| 85 |
+
29 15 36 1
|
| 86 |
+
30 16 17 ar
|
| 87 |
+
31 16 37 1
|
| 88 |
+
32 17 18 ar
|
| 89 |
+
33 17 20 1
|
| 90 |
+
34 18 19 1
|
| 91 |
+
35 20 21 ar
|
| 92 |
+
36 20 25 ar
|
| 93 |
+
37 21 22 ar
|
| 94 |
+
38 19 38 1
|
| 95 |
+
39 22 23 ar
|
| 96 |
+
40 21 39 1
|
| 97 |
+
41 23 24 ar
|
| 98 |
+
42 22 40 1
|
| 99 |
+
43 24 25 ar
|
| 100 |
+
44 23 41 1
|
| 101 |
+
45 24 42 1
|
| 102 |
+
46 25 43 1
|
| 103 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 104 |
+
1 696 1
|
| 105 |
+
|
1o2g/1o2g_ligand.sdf
ADDED
|
@@ -0,0 +1,91 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1o2g_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
41 44 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
11.5100 -11.6470 22.5770 C 0 0 0 0 0
|
| 6 |
+
11.9960 -10.3580 22.1890 C 0 0 0 0 0
|
| 7 |
+
12.8590 -10.2060 21.1080 C 0 0 0 0 0
|
| 8 |
+
13.2380 -11.3410 20.4050 C 0 0 0 0 0
|
| 9 |
+
12.7680 -12.5750 20.7860 C 0 0 0 0 0
|
| 10 |
+
11.9060 -12.7540 21.8260 C 0 0 0 0 0
|
| 11 |
+
10.6970 -11.7620 23.7050 C 0 0 0 0 0
|
| 12 |
+
9.9910 -12.8580 23.9020 N 0 0 0 0 0
|
| 13 |
+
10.5960 -10.7460 24.5320 N 0 0 0 0 0
|
| 14 |
+
13.9860 -11.4730 19.3660 N 0 0 0 0 0
|
| 15 |
+
13.1510 -13.6000 19.8200 C 0 0 0 0 0
|
| 16 |
+
13.9760 -12.7630 19.0070 C 0 0 0 0 0
|
| 17 |
+
14.8490 -13.3090 18.0820 C 0 0 0 0 0
|
| 18 |
+
14.8170 -14.7040 17.8360 C 0 0 0 0 0
|
| 19 |
+
15.6500 -15.2640 16.8830 C 0 0 0 0 0
|
| 20 |
+
16.5440 -14.4630 16.1910 C 0 0 0 0 0
|
| 21 |
+
16.6460 -13.0830 16.4510 C 0 0 0 0 0
|
| 22 |
+
15.7820 -12.5170 17.4160 C 0 0 0 0 0
|
| 23 |
+
15.7850 -11.1630 17.6660 O 0 0 0 0 0
|
| 24 |
+
17.6360 -12.3600 15.7350 C 0 0 0 0 0
|
| 25 |
+
17.3410 -11.2050 15.0030 C 0 0 0 0 0
|
| 26 |
+
18.3400 -10.5460 14.2720 C 0 0 0 0 0
|
| 27 |
+
19.6550 -11.0370 14.2590 C 0 0 0 0 0
|
| 28 |
+
19.9650 -12.1780 14.9970 C 0 0 0 0 0
|
| 29 |
+
18.9680 -12.8340 15.7260 C 0 0 0 0 0
|
| 30 |
+
11.6840 -9.4779 22.7514 H 0 0 0 0 0
|
| 31 |
+
13.2277 -9.2212 20.8209 H 0 0 0 0 0
|
| 32 |
+
11.5310 -13.7485 22.0679 H 0 0 0 0 0
|
| 33 |
+
9.3605 -12.9217 24.7012 H 0 0 0 0 0
|
| 34 |
+
10.0754 -13.6421 23.2552 H 0 0 0 0 0
|
| 35 |
+
9.9678 -10.8015 25.3337 H 0 0 0 0 0
|
| 36 |
+
12.8927 -14.6562 19.7438 H 0 0 0 0 0
|
| 37 |
+
14.1334 -15.3389 18.3997 H 0 0 0 0 0
|
| 38 |
+
15.6028 -16.3334 16.6772 H 0 0 0 0 0
|
| 39 |
+
17.1820 -14.9108 15.4290 H 0 0 0 0 0
|
| 40 |
+
16.4731 -10.7439 17.1440 H 0 0 0 0 0
|
| 41 |
+
16.3239 -10.8131 15.0008 H 0 0 0 0 0
|
| 42 |
+
18.0935 -9.6455 13.7095 H 0 0 0 0 0
|
| 43 |
+
20.4258 -10.5311 13.6777 H 0 0 0 0 0
|
| 44 |
+
20.9860 -12.5596 15.0060 H 0 0 0 0 0
|
| 45 |
+
19.2224 -13.7267 16.2975 H 0 0 0 0 0
|
| 46 |
+
1 2 4 0 0 0
|
| 47 |
+
1 6 4 0 0 0
|
| 48 |
+
1 7 1 0 0 0
|
| 49 |
+
2 3 4 0 0 0
|
| 50 |
+
3 4 4 0 0 0
|
| 51 |
+
4 5 4 0 0 0
|
| 52 |
+
4 10 4 0 0 0
|
| 53 |
+
5 6 4 0 0 0
|
| 54 |
+
5 11 4 0 0 0
|
| 55 |
+
7 8 1 0 0 0
|
| 56 |
+
7 9 2 0 0 0
|
| 57 |
+
10 12 4 0 0 0
|
| 58 |
+
11 12 4 0 0 0
|
| 59 |
+
12 13 1 0 0 0
|
| 60 |
+
13 14 4 0 0 0
|
| 61 |
+
13 18 4 0 0 0
|
| 62 |
+
14 15 4 0 0 0
|
| 63 |
+
15 16 4 0 0 0
|
| 64 |
+
16 17 4 0 0 0
|
| 65 |
+
17 18 4 0 0 0
|
| 66 |
+
17 20 1 0 0 0
|
| 67 |
+
18 19 1 0 0 0
|
| 68 |
+
20 21 4 0 0 0
|
| 69 |
+
20 25 4 0 0 0
|
| 70 |
+
21 22 4 0 0 0
|
| 71 |
+
22 23 4 0 0 0
|
| 72 |
+
23 24 4 0 0 0
|
| 73 |
+
24 25 4 0 0 0
|
| 74 |
+
2 26 1 0 0 0
|
| 75 |
+
3 27 1 0 0 0
|
| 76 |
+
6 28 1 0 0 0
|
| 77 |
+
8 29 1 0 0 0
|
| 78 |
+
8 30 1 0 0 0
|
| 79 |
+
9 31 1 0 0 0
|
| 80 |
+
11 32 1 0 0 0
|
| 81 |
+
14 33 1 0 0 0
|
| 82 |
+
15 34 1 0 0 0
|
| 83 |
+
16 35 1 0 0 0
|
| 84 |
+
19 36 1 0 0 0
|
| 85 |
+
21 37 1 0 0 0
|
| 86 |
+
22 38 1 0 0 0
|
| 87 |
+
23 39 1 0 0 0
|
| 88 |
+
24 40 1 0 0 0
|
| 89 |
+
25 41 1 0 0 0
|
| 90 |
+
M END
|
| 91 |
+
$$$$
|
1o2g/1o2g_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1o2g/1o2g_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1qsc/1qsc_ligand.mol2
ADDED
|
@@ -0,0 +1,231 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:47 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1qsc_ligand
|
| 7 |
+
107 108 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C 35.6410 57.2280 -1.8670 C.2 1 ACE 0.1752
|
| 14 |
+
2 O 35.0650 57.5470 -0.8230 O.2 1 ACE -0.3972
|
| 15 |
+
3 CH3 35.8100 58.2390 -2.9970 C.3 1 ACE 0.0258
|
| 16 |
+
4 N 36.1350 56.0100 -2.0760 N.am 1 TYR -0.2642
|
| 17 |
+
5 CA 36.0320 54.9670 -1.0660 C.3 1 TYR 0.1391
|
| 18 |
+
6 C 37.1920 55.0250 -0.0810 C.2 1 TYR 0.2082
|
| 19 |
+
7 O 38.3020 55.4260 -0.4300 O.2 1 TYR -0.3940
|
| 20 |
+
8 CB 35.9990 53.5740 -1.7180 C.3 1 TYR 0.0164
|
| 21 |
+
9 CG 34.7340 53.2760 -2.4950 C.ar 1 TYR -0.0493
|
| 22 |
+
10 CD1 34.7630 52.4840 -3.6450 C.ar 1 TYR -0.0685
|
| 23 |
+
11 CD2 33.5060 53.8010 -2.0890 C.ar 1 TYR -0.0685
|
| 24 |
+
12 CE1 33.6010 52.2320 -4.3700 C.ar 1 TYR -0.0398
|
| 25 |
+
13 CE2 32.3420 53.5540 -2.8030 C.ar 1 TYR -0.0398
|
| 26 |
+
14 CZ 32.3930 52.7740 -3.9410 C.ar 1 TYR 0.0805
|
| 27 |
+
15 OH 31.2330 52.5510 -4.6480 O.3 1 TYR -0.3376
|
| 28 |
+
16 N 36.9340 54.6320 1.1730 N.am 1 PRO -0.2497
|
| 29 |
+
17 CA 37.8700 54.5810 2.2990 C.3 1 PRO 0.1338
|
| 30 |
+
18 C 38.8980 53.5020 1.9740 C.2 1 PRO 0.2041
|
| 31 |
+
19 O 38.5880 52.5580 1.2480 O.2 1 PRO -0.3944
|
| 32 |
+
20 CB 36.9890 54.1380 3.4710 C.3 1 PRO -0.0104
|
| 33 |
+
21 CG 35.6060 54.4110 3.0240 C.3 1 PRO -0.0281
|
| 34 |
+
22 CD 35.6130 54.1300 1.5750 C.3 1 PRO 0.0369
|
| 35 |
+
23 N 40.1060 53.6320 2.5100 N.am 1 ILE -0.2635
|
| 36 |
+
24 CA 41.1470 52.6290 2.2940 C.3 1 ILE 0.1335
|
| 37 |
+
25 C 41.4090 51.9130 3.6170 C.2 1 ILE 0.2042
|
| 38 |
+
26 O 41.6150 52.5560 4.6380 O.2 1 ILE -0.3944
|
| 39 |
+
27 CB 42.4480 53.2820 1.7920 C.3 1 ILE -0.0037
|
| 40 |
+
28 CG1 42.2030 53.8820 0.4100 C.3 1 ILE -0.0491
|
| 41 |
+
29 CG2 43.5870 52.2590 1.7650 C.3 1 ILE -0.0582
|
| 42 |
+
30 CD1 43.3650 54.6660 -0.1230 C.3 1 ILE -0.0648
|
| 43 |
+
31 N 41.3950 50.5840 3.6060 N.am 1 GLN -0.2636
|
| 44 |
+
32 CA 41.6150 49.8240 4.8360 C.3 1 GLN 0.1330
|
| 45 |
+
33 C 43.0280 49.9270 5.3840 C.2 1 GLN 0.2040
|
| 46 |
+
34 O 43.9860 50.1430 4.6430 O.2 1 GLN -0.3944
|
| 47 |
+
35 CB 41.2870 48.3400 4.6210 C.3 1 GLN 0.0045
|
| 48 |
+
36 CG 39.8630 48.0740 4.1750 C.3 1 GLN 0.0412
|
| 49 |
+
37 CD 39.5170 46.6030 4.1680 C.2 1 GLN 0.1737
|
| 50 |
+
38 OE1 40.2430 45.7850 3.6100 O.2 1 GLN -0.3973
|
| 51 |
+
39 NE2 38.3930 46.2590 4.7780 N.am 1 GLN -0.3009
|
| 52 |
+
40 N 43.1430 49.7770 6.6950 N.am 1 GLU -0.2636
|
| 53 |
+
41 CA 44.4390 49.7990 7.3580 C.3 1 GLU 0.1324
|
| 54 |
+
42 C 45.1400 48.5100 6.9310 C.2 1 GLU 0.2035
|
| 55 |
+
43 O 44.4920 47.5730 6.4610 O.2 1 GLU -0.3944
|
| 56 |
+
44 CB 44.2520 49.8010 8.8770 C.3 1 GLU -0.0008
|
| 57 |
+
45 CG 43.4130 48.6300 9.3950 C.3 1 GLU 0.0044
|
| 58 |
+
46 CD 43.2000 48.6670 10.9090 C.2 1 GLU 0.0350
|
| 59 |
+
47 OE1 42.3050 47.9480 11.4030 O.co2 1 GLU -0.5690
|
| 60 |
+
48 OE2 43.9260 49.4010 11.6100 O.co2 1 GLU -0.5690
|
| 61 |
+
49 N 46.4550 48.4560 7.0870 N.am 1 THR -0.2670
|
| 62 |
+
50 CA 47.1990 47.2610 6.7030 C.3 1 THR 0.1198
|
| 63 |
+
51 C 47.5240 46.4330 7.9430 C.2 1 THR 0.0626
|
| 64 |
+
52 O 47.4380 45.1860 7.8660 O.co2 1 THR -0.5665
|
| 65 |
+
53 CB 48.5080 47.6200 5.9710 C.3 1 THR 0.0869
|
| 66 |
+
54 OG1 49.3570 48.3750 6.8440 O.3 1 THR -0.3880
|
| 67 |
+
55 CG2 48.2120 48.4410 4.7260 C.3 1 THR -0.0352
|
| 68 |
+
56 O1 47.8705 46.9906 9.0185 O.co2 1 THR -0.5665
|
| 69 |
+
57 H1 36.3445 57.7669 -3.8345 H 1 ACE 0.0467
|
| 70 |
+
58 H2 36.3872 59.1020 -2.6336 H 1 ACE 0.0467
|
| 71 |
+
59 H3 34.8202 58.5770 -3.3377 H 1 ACE 0.0467
|
| 72 |
+
60 H4 36.5863 55.8072 -2.9450 H 1 TYR 0.1884
|
| 73 |
+
61 H5 35.0943 55.1185 -0.5112 H 1 TYR 0.0821
|
| 74 |
+
62 H6 36.1002 52.8200 -0.9236 H 1 TYR 0.0453
|
| 75 |
+
63 H7 36.8524 53.4968 -2.4077 H 1 TYR 0.0453
|
| 76 |
+
64 H8 35.7032 52.0595 -3.9779 H 1 TYR 0.0530
|
| 77 |
+
65 H9 33.4606 54.4149 -1.1967 H 1 TYR 0.0530
|
| 78 |
+
66 H10 33.6371 51.6178 -5.2625 H 1 TYR 0.0525
|
| 79 |
+
67 H11 31.3986 53.9709 -2.4693 H 1 TYR 0.0525
|
| 80 |
+
68 H12 31.0600 51.6176 -4.6842 H 1 TYR 0.2458
|
| 81 |
+
69 H13 38.3552 55.5493 2.4915 H 1 PRO 0.0802
|
| 82 |
+
70 H14 37.2260 54.7175 4.3754 H 1 PRO 0.0313
|
| 83 |
+
71 H15 37.1260 53.0660 3.6760 H 1 PRO 0.0313
|
| 84 |
+
72 H16 35.3382 55.4610 3.2133 H 1 PRO 0.0287
|
| 85 |
+
73 H17 34.8944 53.7518 3.5426 H 1 PRO 0.0287
|
| 86 |
+
74 H18 34.8060 54.6708 1.0591 H 1 PRO 0.0524
|
| 87 |
+
75 H19 35.5176 53.0523 1.3764 H 1 PRO 0.0524
|
| 88 |
+
76 H20 40.3077 54.4332 3.0734 H 1 ILE 0.1883
|
| 89 |
+
77 H21 40.7996 51.9018 1.5453 H 1 ILE 0.0803
|
| 90 |
+
78 H22 42.7272 54.0920 2.4819 H 1 ILE 0.0345
|
| 91 |
+
79 H23 41.3321 54.5511 0.4716 H 1 ILE 0.0267
|
| 92 |
+
80 H24 41.9868 53.0622 -0.2909 H 1 ILE 0.0267
|
| 93 |
+
81 H25 43.7351 51.8485 2.7747 H 1 ILE 0.0235
|
| 94 |
+
82 H26 44.5125 52.7495 1.4292 H 1 ILE 0.0235
|
| 95 |
+
83 H27 43.3316 51.4440 1.0718 H 1 ILE 0.0235
|
| 96 |
+
84 H28 43.1134 55.0644 -1.1170 H 1 ILE 0.0230
|
| 97 |
+
85 H29 44.2443 54.0099 -0.2028 H 1 ILE 0.0230
|
| 98 |
+
86 H30 43.5895 55.4988 0.5597 H 1 ILE 0.0230
|
| 99 |
+
87 H31 41.2322 50.0983 2.7471 H 1 GLN 0.1883
|
| 100 |
+
88 H32 40.9295 50.2259 5.5967 H 1 GLN 0.0801
|
| 101 |
+
89 H33 41.4557 47.8090 5.5694 H 1 GLN 0.0337
|
| 102 |
+
90 H34 41.9680 47.9444 3.8531 H 1 GLN 0.0337
|
| 103 |
+
91 H35 39.7336 48.4703 3.1571 H 1 GLN 0.0504
|
| 104 |
+
92 H36 39.1771 48.5931 4.8606 H 1 GLN 0.0504
|
| 105 |
+
93 H37 38.1125 45.2995 4.8056 H 1 GLN 0.1814
|
| 106 |
+
94 H38 37.8248 46.9587 5.2110 H 1 GLN 0.1814
|
| 107 |
+
95 H39 42.3177 49.6451 7.2440 H 1 GLU 0.1883
|
| 108 |
+
96 H40 45.0194 50.6811 7.0499 H 1 GLU 0.0801
|
| 109 |
+
97 H41 43.7542 50.7388 9.1645 H 1 GLU 0.0330
|
| 110 |
+
98 H42 45.2443 49.7529 9.3492 H 1 GLU 0.0330
|
| 111 |
+
99 H43 43.9250 47.6914 9.1365 H 1 GLU 0.0433
|
| 112 |
+
100 H44 42.4298 48.6591 8.9025 H 1 GLU 0.0433
|
| 113 |
+
101 H45 46.9414 49.2408 7.4711 H 1 THR 0.1876
|
| 114 |
+
102 H46 46.5718 46.6612 6.0271 H 1 THR 0.0752
|
| 115 |
+
103 H47 49.0214 46.6925 5.6775 H 1 THR 0.0632
|
| 116 |
+
104 H48 48.9120 49.1729 7.1047 H 1 THR 0.2100
|
| 117 |
+
105 H49 49.1553 48.6880 4.2169 H 1 THR 0.0256
|
| 118 |
+
106 H50 47.6963 49.3693 5.0129 H 1 THR 0.0256
|
| 119 |
+
107 H51 47.5704 47.8598 4.0474 H 1 THR 0.0256
|
| 120 |
+
@<TRIPOS>BOND
|
| 121 |
+
1 1 2 2
|
| 122 |
+
2 1 3 1
|
| 123 |
+
3 6 5 1
|
| 124 |
+
4 5 8 1
|
| 125 |
+
5 5 4 1
|
| 126 |
+
6 8 9 1
|
| 127 |
+
7 9 11 ar
|
| 128 |
+
8 9 10 ar
|
| 129 |
+
9 10 12 ar
|
| 130 |
+
10 12 14 ar
|
| 131 |
+
11 14 15 1
|
| 132 |
+
12 13 14 ar
|
| 133 |
+
13 11 13 ar
|
| 134 |
+
14 6 7 2
|
| 135 |
+
15 17 16 1
|
| 136 |
+
16 17 20 1
|
| 137 |
+
17 18 17 1
|
| 138 |
+
18 18 19 2
|
| 139 |
+
19 20 21 1
|
| 140 |
+
20 21 22 1
|
| 141 |
+
21 16 22 1
|
| 142 |
+
22 25 24 1
|
| 143 |
+
23 24 27 1
|
| 144 |
+
24 24 23 1
|
| 145 |
+
25 27 28 1
|
| 146 |
+
26 27 29 1
|
| 147 |
+
27 28 30 1
|
| 148 |
+
28 25 26 2
|
| 149 |
+
29 33 32 1
|
| 150 |
+
30 32 35 1
|
| 151 |
+
31 32 31 1
|
| 152 |
+
32 35 36 1
|
| 153 |
+
33 36 37 1
|
| 154 |
+
34 37 38 2
|
| 155 |
+
35 37 39 am
|
| 156 |
+
36 33 34 2
|
| 157 |
+
37 42 41 1
|
| 158 |
+
38 41 44 1
|
| 159 |
+
39 41 40 1
|
| 160 |
+
40 44 45 1
|
| 161 |
+
41 45 46 1
|
| 162 |
+
42 46 47 ar
|
| 163 |
+
43 46 48 ar
|
| 164 |
+
44 42 43 2
|
| 165 |
+
45 50 51 1
|
| 166 |
+
46 50 53 1
|
| 167 |
+
47 49 50 1
|
| 168 |
+
48 53 54 1
|
| 169 |
+
49 53 55 1
|
| 170 |
+
50 51 52 ar
|
| 171 |
+
51 51 56 ar
|
| 172 |
+
52 3 57 1
|
| 173 |
+
53 3 58 1
|
| 174 |
+
54 3 59 1
|
| 175 |
+
55 4 60 1
|
| 176 |
+
56 5 61 1
|
| 177 |
+
57 8 62 1
|
| 178 |
+
58 8 63 1
|
| 179 |
+
59 10 64 1
|
| 180 |
+
60 11 65 1
|
| 181 |
+
61 12 66 1
|
| 182 |
+
62 13 67 1
|
| 183 |
+
63 15 68 1
|
| 184 |
+
64 17 69 1
|
| 185 |
+
65 20 70 1
|
| 186 |
+
66 20 71 1
|
| 187 |
+
67 21 72 1
|
| 188 |
+
68 21 73 1
|
| 189 |
+
69 22 74 1
|
| 190 |
+
70 22 75 1
|
| 191 |
+
71 23 76 1
|
| 192 |
+
72 24 77 1
|
| 193 |
+
73 27 78 1
|
| 194 |
+
74 28 79 1
|
| 195 |
+
75 28 80 1
|
| 196 |
+
76 29 81 1
|
| 197 |
+
77 29 82 1
|
| 198 |
+
78 29 83 1
|
| 199 |
+
79 30 84 1
|
| 200 |
+
80 30 85 1
|
| 201 |
+
81 30 86 1
|
| 202 |
+
82 31 87 1
|
| 203 |
+
83 32 88 1
|
| 204 |
+
84 35 89 1
|
| 205 |
+
85 35 90 1
|
| 206 |
+
86 36 91 1
|
| 207 |
+
87 36 92 1
|
| 208 |
+
88 39 93 1
|
| 209 |
+
89 39 94 1
|
| 210 |
+
90 40 95 1
|
| 211 |
+
91 41 96 1
|
| 212 |
+
92 44 97 1
|
| 213 |
+
93 44 98 1
|
| 214 |
+
94 45 99 1
|
| 215 |
+
95 45 100 1
|
| 216 |
+
96 49 101 1
|
| 217 |
+
97 50 102 1
|
| 218 |
+
98 53 103 1
|
| 219 |
+
99 54 104 1
|
| 220 |
+
100 55 105 1
|
| 221 |
+
101 55 106 1
|
| 222 |
+
102 55 107 1
|
| 223 |
+
103 4 1 am
|
| 224 |
+
104 16 6 am
|
| 225 |
+
105 23 18 am
|
| 226 |
+
106 31 25 am
|
| 227 |
+
107 40 33 am
|
| 228 |
+
108 42 49 am
|
| 229 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 230 |
+
1 ACE 1
|
| 231 |
+
|
1qsc/1qsc_ligand.sdf
ADDED
|
@@ -0,0 +1,225 @@
|
|
|
|
|
|
|
|
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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 |
+
1qsc_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
109110 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
35.6410 57.2280 -1.8670 C 0 0 0 0 0
|
| 6 |
+
35.0650 57.5470 -0.8230 O 0 0 0 0 0
|
| 7 |
+
35.8100 58.2390 -2.9970 C 0 0 0 0 0
|
| 8 |
+
36.1350 56.0100 -2.0760 N 0 0 0 0 0
|
| 9 |
+
36.0320 54.9670 -1.0660 C 0 0 0 0 0
|
| 10 |
+
37.1920 55.0250 -0.0810 C 0 0 0 0 0
|
| 11 |
+
38.3020 55.4260 -0.4300 O 0 0 0 0 0
|
| 12 |
+
35.9990 53.5740 -1.7180 C 0 0 0 0 0
|
| 13 |
+
34.7340 53.2760 -2.4950 C 0 0 0 0 0
|
| 14 |
+
34.7630 52.4840 -3.6450 C 0 0 0 0 0
|
| 15 |
+
33.5060 53.8010 -2.0890 C 0 0 0 0 0
|
| 16 |
+
33.6010 52.2320 -4.3700 C 0 0 0 0 0
|
| 17 |
+
32.3420 53.5540 -2.8030 C 0 0 0 0 0
|
| 18 |
+
32.3930 52.7740 -3.9410 C 0 0 0 0 0
|
| 19 |
+
31.2330 52.5510 -4.6480 O 0 0 0 0 0
|
| 20 |
+
36.9340 54.6320 1.1730 N 0 0 0 0 0
|
| 21 |
+
37.8700 54.5810 2.2990 C 0 0 0 0 0
|
| 22 |
+
38.8980 53.5020 1.9740 C 0 0 0 0 0
|
| 23 |
+
38.5880 52.5580 1.2480 O 0 0 0 0 0
|
| 24 |
+
36.9890 54.1380 3.4710 C 0 0 0 0 0
|
| 25 |
+
35.6060 54.4110 3.0240 C 0 0 0 0 0
|
| 26 |
+
35.6130 54.1300 1.5750 C 0 0 0 0 0
|
| 27 |
+
40.1060 53.6320 2.5100 N 0 0 0 0 0
|
| 28 |
+
41.1470 52.6290 2.2940 C 0 0 0 0 0
|
| 29 |
+
41.4090 51.9130 3.6170 C 0 0 0 0 0
|
| 30 |
+
41.6150 52.5560 4.6380 O 0 0 0 0 0
|
| 31 |
+
42.4480 53.2820 1.7920 C 0 0 0 0 0
|
| 32 |
+
42.2030 53.8820 0.4100 C 0 0 0 0 0
|
| 33 |
+
43.5870 52.2590 1.7650 C 0 0 0 0 0
|
| 34 |
+
43.3650 54.6660 -0.1230 C 0 0 0 0 0
|
| 35 |
+
41.3950 50.5840 3.6060 N 0 0 0 0 0
|
| 36 |
+
41.6150 49.8240 4.8360 C 0 0 0 0 0
|
| 37 |
+
43.0280 49.9270 5.3840 C 0 0 0 0 0
|
| 38 |
+
43.9860 50.1430 4.6430 O 0 0 0 0 0
|
| 39 |
+
41.2870 48.3400 4.6210 C 0 0 0 0 0
|
| 40 |
+
39.8630 48.0740 4.1750 C 0 0 0 0 0
|
| 41 |
+
39.5170 46.6030 4.1680 C 0 0 0 0 0
|
| 42 |
+
40.2430 45.7850 3.6100 O 0 0 0 0 0
|
| 43 |
+
38.3930 46.2590 4.7780 N 0 0 0 0 0
|
| 44 |
+
43.1430 49.7770 6.6950 N 0 0 0 0 0
|
| 45 |
+
44.4390 49.7990 7.3580 C 0 0 0 0 0
|
| 46 |
+
45.1400 48.5100 6.9310 C 0 0 0 0 0
|
| 47 |
+
44.4920 47.5730 6.4610 O 0 0 0 0 0
|
| 48 |
+
44.2520 49.8010 8.8770 C 0 0 0 0 0
|
| 49 |
+
43.4130 48.6300 9.3950 C 0 0 0 0 0
|
| 50 |
+
43.2000 48.6670 10.9090 C 0 0 0 0 0
|
| 51 |
+
42.3050 47.9480 11.4030 O 0 0 0 0 0
|
| 52 |
+
43.9260 49.4010 11.6100 O 0 0 0 0 0
|
| 53 |
+
46.4550 48.4560 7.0870 N 0 0 0 0 0
|
| 54 |
+
47.1990 47.2610 6.7030 C 0 0 0 0 0
|
| 55 |
+
47.5240 46.4330 7.9430 C 0 0 0 0 0
|
| 56 |
+
47.4380 45.1860 7.8660 O 0 0 0 0 0
|
| 57 |
+
48.5080 47.6200 5.9710 C 0 0 0 0 0
|
| 58 |
+
49.3570 48.3750 6.8440 O 0 0 0 0 0
|
| 59 |
+
48.2120 48.4410 4.7260 C 0 0 0 0 0
|
| 60 |
+
47.8705 46.9906 9.0185 O 0 0 0 0 0
|
| 61 |
+
34.8286 58.5731 -3.3337 H 0 0 0 0 0
|
| 62 |
+
36.3820 59.0936 -2.6357 H 0 0 0 0 0
|
| 63 |
+
36.3397 57.7700 -3.8262 H 0 0 0 0 0
|
| 64 |
+
36.5954 55.8031 -2.9624 H 0 0 0 0 0
|
| 65 |
+
35.1013 55.1401 -0.5256 H 0 0 0 0 0
|
| 66 |
+
36.0589 52.8425 -0.9122 H 0 0 0 0 0
|
| 67 |
+
36.8263 53.5331 -2.4265 H 0 0 0 0 0
|
| 68 |
+
35.7084 52.0571 -3.9798 H 0 0 0 0 0
|
| 69 |
+
33.4604 54.4183 -1.1918 H 0 0 0 0 0
|
| 70 |
+
33.6373 51.6144 -5.2674 H 0 0 0 0 0
|
| 71 |
+
31.3934 53.9732 -2.4675 H 0 0 0 0 0
|
| 72 |
+
30.5030 52.9962 -4.2116 H 0 0 0 0 0
|
| 73 |
+
38.3937 55.5136 2.5089 H 0 0 0 0 0
|
| 74 |
+
37.2332 54.6731 4.3887 H 0 0 0 0 0
|
| 75 |
+
37.1372 53.0865 3.7168 H 0 0 0 0 0
|
| 76 |
+
35.3073 55.4376 3.2359 H 0 0 0 0 0
|
| 77 |
+
34.8802 53.7931 3.5527 H 0 0 0 0 0
|
| 78 |
+
34.7900 54.6033 1.0395 H 0 0 0 0 0
|
| 79 |
+
35.4611 53.0768 1.3387 H 0 0 0 0 0
|
| 80 |
+
40.3118 54.4492 3.0847 H 0 0 0 0 0
|
| 81 |
+
40.8116 51.9219 1.5353 H 0 0 0 0 0
|
| 82 |
+
42.7463 54.0793 2.4728 H 0 0 0 0 0
|
| 83 |
+
41.3605 54.5680 0.4978 H 0 0 0 0 0
|
| 84 |
+
42.0260 53.0547 -0.2772 H 0 0 0 0 0
|
| 85 |
+
43.7500 51.8720 2.7709 H 0 0 0 0 0
|
| 86 |
+
43.3216 51.4392 1.0975 H 0 0 0 0 0
|
| 87 |
+
44.4974 52.7401 1.4075 H 0 0 0 0 0
|
| 88 |
+
43.5865 55.4908 0.5543 H 0 0 0 0 0
|
| 89 |
+
44.2356 54.0148 -0.2015 H 0 0 0 0 0
|
| 90 |
+
43.1145 55.0602 -1.1079 H 0 0 0 0 0
|
| 91 |
+
41.2290 50.0886 2.7300 H 0 0 0 0 0
|
| 92 |
+
40.9454 50.2727 5.5698 H 0 0 0 0 0
|
| 93 |
+
41.4214 47.8397 5.5800 H 0 0 0 0 0
|
| 94 |
+
41.9437 47.9778 3.8300 H 0 0 0 0 0
|
| 95 |
+
39.7570 48.4468 3.1562 H 0 0 0 0 0
|
| 96 |
+
39.1945 48.5709 4.8781 H 0 0 0 0 0
|
| 97 |
+
38.1012 45.2818 4.7964 H 0 0 0 0 0
|
| 98 |
+
37.8191 46.9712 5.2294 H 0 0 0 0 0
|
| 99 |
+
42.3011 49.6425 7.2550 H 0 0 0 0 0
|
| 100 |
+
45.0123 50.6868 7.0911 H 0 0 0 0 0
|
| 101 |
+
43.7271 50.7195 9.1396 H 0 0 0 0 0
|
| 102 |
+
45.2411 49.7177 9.3274 H 0 0 0 0 0
|
| 103 |
+
43.9473 47.7099 9.1584 H 0 0 0 0 0
|
| 104 |
+
42.4331 48.6900 8.9214 H 0 0 0 0 0
|
| 105 |
+
41.8625 47.4632 10.7024 H 0 0 0 0 0
|
| 106 |
+
46.9511 49.2565 7.4788 H 0 0 0 0 0
|
| 107 |
+
46.5736 46.6840 6.0219 H 0 0 0 0 0
|
| 108 |
+
49.0072 46.6966 5.6775 H 0 0 0 0 0
|
| 109 |
+
50.1704 48.5964 6.3848 H 0 0 0 0 0
|
| 110 |
+
47.5762 47.8640 4.0545 H 0 0 0 0 0
|
| 111 |
+
47.7010 49.3604 5.0117 H 0 0 0 0 0
|
| 112 |
+
49.1474 48.6851 4.2224 H 0 0 0 0 0
|
| 113 |
+
47.8822 47.9425 8.8948 H 0 0 0 0 0
|
| 114 |
+
1 2 2 0 0 0
|
| 115 |
+
1 3 1 0 0 0
|
| 116 |
+
6 5 1 0 0 0
|
| 117 |
+
5 8 1 0 0 0
|
| 118 |
+
5 4 1 0 0 0
|
| 119 |
+
8 9 1 0 0 0
|
| 120 |
+
9 11 4 0 0 0
|
| 121 |
+
9 10 4 0 0 0
|
| 122 |
+
10 12 4 0 0 0
|
| 123 |
+
12 14 4 0 0 0
|
| 124 |
+
14 15 1 0 0 0
|
| 125 |
+
13 14 4 0 0 0
|
| 126 |
+
11 13 4 0 0 0
|
| 127 |
+
6 7 2 0 0 0
|
| 128 |
+
17 16 1 0 0 0
|
| 129 |
+
17 20 1 0 0 0
|
| 130 |
+
18 17 1 0 0 0
|
| 131 |
+
18 19 2 0 0 0
|
| 132 |
+
20 21 1 0 0 0
|
| 133 |
+
21 22 1 0 0 0
|
| 134 |
+
16 22 1 0 0 0
|
| 135 |
+
25 24 1 0 0 0
|
| 136 |
+
24 27 1 0 0 0
|
| 137 |
+
24 23 1 0 0 0
|
| 138 |
+
27 28 1 0 0 0
|
| 139 |
+
27 29 1 0 0 0
|
| 140 |
+
28 30 1 0 0 0
|
| 141 |
+
25 26 2 0 0 0
|
| 142 |
+
33 32 1 0 0 0
|
| 143 |
+
32 35 1 0 0 0
|
| 144 |
+
32 31 1 0 0 0
|
| 145 |
+
35 36 1 0 0 0
|
| 146 |
+
36 37 1 0 0 0
|
| 147 |
+
37 38 2 0 0 0
|
| 148 |
+
37 39 1 0 0 0
|
| 149 |
+
33 34 2 0 0 0
|
| 150 |
+
42 41 1 0 0 0
|
| 151 |
+
41 44 1 0 0 0
|
| 152 |
+
41 40 1 0 0 0
|
| 153 |
+
44 45 1 0 0 0
|
| 154 |
+
45 46 1 0 0 0
|
| 155 |
+
46 47 1 0 0 0
|
| 156 |
+
46 48 2 0 0 0
|
| 157 |
+
42 43 2 0 0 0
|
| 158 |
+
50 51 1 0 0 0
|
| 159 |
+
50 53 1 0 0 0
|
| 160 |
+
49 50 1 0 0 0
|
| 161 |
+
53 54 1 0 0 0
|
| 162 |
+
53 55 1 0 0 0
|
| 163 |
+
51 52 2 0 0 0
|
| 164 |
+
51 56 1 0 0 0
|
| 165 |
+
4 1 1 0 0 0
|
| 166 |
+
16 6 1 0 0 0
|
| 167 |
+
23 18 1 0 0 0
|
| 168 |
+
31 25 1 0 0 0
|
| 169 |
+
40 33 1 0 0 0
|
| 170 |
+
42 49 1 0 0 0
|
| 171 |
+
3 57 1 0 0 0
|
| 172 |
+
3 58 1 0 0 0
|
| 173 |
+
3 59 1 0 0 0
|
| 174 |
+
4 60 1 0 0 0
|
| 175 |
+
5 61 1 0 0 0
|
| 176 |
+
8 62 1 0 0 0
|
| 177 |
+
8 63 1 0 0 0
|
| 178 |
+
10 64 1 0 0 0
|
| 179 |
+
11 65 1 0 0 0
|
| 180 |
+
12 66 1 0 0 0
|
| 181 |
+
13 67 1 0 0 0
|
| 182 |
+
15 68 1 0 0 0
|
| 183 |
+
17 69 1 0 0 0
|
| 184 |
+
20 70 1 0 0 0
|
| 185 |
+
20 71 1 0 0 0
|
| 186 |
+
21 72 1 0 0 0
|
| 187 |
+
21 73 1 0 0 0
|
| 188 |
+
22 74 1 0 0 0
|
| 189 |
+
22 75 1 0 0 0
|
| 190 |
+
23 76 1 0 0 0
|
| 191 |
+
24 77 1 0 0 0
|
| 192 |
+
27 78 1 0 0 0
|
| 193 |
+
28 79 1 0 0 0
|
| 194 |
+
28 80 1 0 0 0
|
| 195 |
+
29 81 1 0 0 0
|
| 196 |
+
29 82 1 0 0 0
|
| 197 |
+
29 83 1 0 0 0
|
| 198 |
+
30 84 1 0 0 0
|
| 199 |
+
30 85 1 0 0 0
|
| 200 |
+
30 86 1 0 0 0
|
| 201 |
+
31 87 1 0 0 0
|
| 202 |
+
32 88 1 0 0 0
|
| 203 |
+
35 89 1 0 0 0
|
| 204 |
+
35 90 1 0 0 0
|
| 205 |
+
36 91 1 0 0 0
|
| 206 |
+
36 92 1 0 0 0
|
| 207 |
+
39 93 1 0 0 0
|
| 208 |
+
39 94 1 0 0 0
|
| 209 |
+
40 95 1 0 0 0
|
| 210 |
+
41 96 1 0 0 0
|
| 211 |
+
44 97 1 0 0 0
|
| 212 |
+
44 98 1 0 0 0
|
| 213 |
+
45 99 1 0 0 0
|
| 214 |
+
45100 1 0 0 0
|
| 215 |
+
47101 1 0 0 0
|
| 216 |
+
49102 1 0 0 0
|
| 217 |
+
50103 1 0 0 0
|
| 218 |
+
53104 1 0 0 0
|
| 219 |
+
54105 1 0 0 0
|
| 220 |
+
55106 1 0 0 0
|
| 221 |
+
55107 1 0 0 0
|
| 222 |
+
55108 1 0 0 0
|
| 223 |
+
56109 1 0 0 0
|
| 224 |
+
M END
|
| 225 |
+
$$$$
|
1qsc/1qsc_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1qsc/1qsc_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1uw6/1uw6_ligand.mol2
ADDED
|
@@ -0,0 +1,71 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:52 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1uw6_ligand
|
| 7 |
+
27 28 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N1 81.7260 69.9810 -7.9430 N.ar 1 NCT -0.3042
|
| 14 |
+
2 C1 82.9260 69.9090 -8.6150 C.ar 1 NCT 0.0179
|
| 15 |
+
3 C2 83.0690 69.2560 -9.8570 C.ar 1 NCT 0.0324
|
| 16 |
+
4 C3 81.9220 68.6110 -10.3710 C.ar 1 NCT -0.0351
|
| 17 |
+
5 C4 80.7050 68.6170 -9.6410 C.ar 1 NCT -0.0403
|
| 18 |
+
6 C5 80.6360 69.3450 -8.4410 C.ar 1 NCT 0.0042
|
| 19 |
+
7 N2 84.7730 70.4880 -11.3170 N.4 1 NCT 0.2482
|
| 20 |
+
8 C6 84.3480 69.2120 -10.6390 C.3 1 NCT 0.0189
|
| 21 |
+
9 C7 85.5370 68.7450 -9.8010 C.3 1 NCT 0.0064
|
| 22 |
+
10 C8 86.7370 69.4340 -10.4240 C.3 1 NCT -0.0054
|
| 23 |
+
11 C9 86.2330 70.6250 -11.2350 C.3 1 NCT -0.0300
|
| 24 |
+
12 C10 84.5020 70.4860 -12.7560 C.3 1 NCT -0.0413
|
| 25 |
+
13 H1 83.7982 70.3743 -8.1702 H 1 NCT 0.0767
|
| 26 |
+
14 H2 81.9718 68.1079 -11.3299 H 1 NCT 0.0680
|
| 27 |
+
15 H3 79.8427 68.0690 -10.0032 H 1 NCT 0.0693
|
| 28 |
+
16 H4 79.6959 69.3993 -7.9041 H 1 NCT 0.0767
|
| 29 |
+
17 H5 84.3115 71.2677 -10.8752 H 1 NCT 0.2049
|
| 30 |
+
18 H6 84.1860 68.4678 -11.4327 H 1 NCT 0.1033
|
| 31 |
+
19 H7 85.6452 67.6517 -9.8554 H 1 NCT 0.0346
|
| 32 |
+
20 H8 85.4159 69.0497 -8.7510 H 1 NCT 0.0346
|
| 33 |
+
21 H9 87.2688 68.7324 -11.0835 H 1 NCT 0.0320
|
| 34 |
+
22 H10 87.4183 69.7827 -9.6339 H 1 NCT 0.0320
|
| 35 |
+
23 H11 86.4984 71.5665 -10.7319 H 1 NCT 0.0815
|
| 36 |
+
24 H12 86.6729 70.6113 -12.2431 H 1 NCT 0.0815
|
| 37 |
+
25 H13 83.4197 70.3862 -12.9251 H 1 NCT 0.0778
|
| 38 |
+
26 H14 85.0260 69.6411 -13.2267 H 1 NCT 0.0778
|
| 39 |
+
27 H15 84.8566 71.4292 -13.1972 H 1 NCT 0.0778
|
| 40 |
+
@<TRIPOS>BOND
|
| 41 |
+
1 1 2 ar
|
| 42 |
+
2 1 6 ar
|
| 43 |
+
3 2 3 ar
|
| 44 |
+
4 3 4 ar
|
| 45 |
+
5 3 8 1
|
| 46 |
+
6 4 5 ar
|
| 47 |
+
7 5 6 ar
|
| 48 |
+
8 8 7 1
|
| 49 |
+
9 7 11 1
|
| 50 |
+
10 7 12 1
|
| 51 |
+
11 8 9 1
|
| 52 |
+
12 9 10 1
|
| 53 |
+
13 10 11 1
|
| 54 |
+
14 2 13 1
|
| 55 |
+
15 4 14 1
|
| 56 |
+
16 5 15 1
|
| 57 |
+
17 6 16 1
|
| 58 |
+
18 7 17 1
|
| 59 |
+
19 8 18 1
|
| 60 |
+
20 9 19 1
|
| 61 |
+
21 9 20 1
|
| 62 |
+
22 10 21 1
|
| 63 |
+
23 10 22 1
|
| 64 |
+
24 11 23 1
|
| 65 |
+
25 11 24 1
|
| 66 |
+
26 12 25 1
|
| 67 |
+
27 12 26 1
|
| 68 |
+
28 12 27 1
|
| 69 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 70 |
+
1 NCT 1
|
| 71 |
+
|
1uw6/1uw6_ligand.sdf
ADDED
|
@@ -0,0 +1,61 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1uw6_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
27 28 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
81.7260 69.9810 -7.9430 N 0 0 0 0 0
|
| 6 |
+
82.9260 69.9090 -8.6150 C 0 0 0 0 0
|
| 7 |
+
83.0690 69.2560 -9.8570 C 0 0 0 0 0
|
| 8 |
+
81.9220 68.6110 -10.3710 C 0 0 0 0 0
|
| 9 |
+
80.7050 68.6170 -9.6410 C 0 0 0 0 0
|
| 10 |
+
80.6360 69.3450 -8.4410 C 0 0 0 0 0
|
| 11 |
+
84.7730 70.4880 -11.3170 N 0 3 0 0 0
|
| 12 |
+
84.3480 69.2120 -10.6390 C 0 0 0 0 0
|
| 13 |
+
85.5370 68.7450 -9.8010 C 0 0 0 0 0
|
| 14 |
+
86.7370 69.4340 -10.4240 C 0 0 0 0 0
|
| 15 |
+
86.2330 70.6250 -11.2350 C 0 0 0 0 0
|
| 16 |
+
84.5020 70.4860 -12.7560 C 0 0 0 0 0
|
| 17 |
+
83.8030 70.3768 -8.1678 H 0 0 0 0 0
|
| 18 |
+
81.9721 68.1051 -11.3352 H 0 0 0 0 0
|
| 19 |
+
79.8379 68.0659 -10.0052 H 0 0 0 0 0
|
| 20 |
+
79.6907 69.3996 -7.9011 H 0 0 0 0 0
|
| 21 |
+
84.2548 71.2309 -10.8481 H 0 0 0 0 0
|
| 22 |
+
84.0872 68.4950 -11.4175 H 0 0 0 0 0
|
| 23 |
+
85.6403 67.6599 -9.8084 H 0 0 0 0 0
|
| 24 |
+
85.4201 69.0020 -8.7482 H 0 0 0 0 0
|
| 25 |
+
87.2745 68.7402 -11.0704 H 0 0 0 0 0
|
| 26 |
+
87.4214 69.7723 -9.6460 H 0 0 0 0 0
|
| 27 |
+
86.5099 71.5657 -10.7590 H 0 0 0 0 0
|
| 28 |
+
86.6797 70.6364 -12.2292 H 0 0 0 0 0
|
| 29 |
+
85.0426 69.6639 -13.2251 H 0 0 0 0 0
|
| 30 |
+
83.4321 70.3610 -12.9228 H 0 0 0 0 0
|
| 31 |
+
84.8303 71.4316 -13.1876 H 0 0 0 0 0
|
| 32 |
+
1 2 4 0 0 0
|
| 33 |
+
1 6 4 0 0 0
|
| 34 |
+
2 3 4 0 0 0
|
| 35 |
+
3 4 4 0 0 0
|
| 36 |
+
3 8 1 0 0 0
|
| 37 |
+
4 5 4 0 0 0
|
| 38 |
+
5 6 4 0 0 0
|
| 39 |
+
8 7 1 0 0 0
|
| 40 |
+
7 11 1 0 0 0
|
| 41 |
+
7 12 1 0 0 0
|
| 42 |
+
8 9 1 0 0 0
|
| 43 |
+
9 10 1 0 0 0
|
| 44 |
+
10 11 1 0 0 0
|
| 45 |
+
2 13 1 0 0 0
|
| 46 |
+
4 14 1 0 0 0
|
| 47 |
+
5 15 1 0 0 0
|
| 48 |
+
6 16 1 0 0 0
|
| 49 |
+
7 17 1 0 0 0
|
| 50 |
+
8 18 1 0 0 0
|
| 51 |
+
9 19 1 0 0 0
|
| 52 |
+
9 20 1 0 0 0
|
| 53 |
+
10 21 1 0 0 0
|
| 54 |
+
10 22 1 0 0 0
|
| 55 |
+
11 23 1 0 0 0
|
| 56 |
+
11 24 1 0 0 0
|
| 57 |
+
12 25 1 0 0 0
|
| 58 |
+
12 26 1 0 0 0
|
| 59 |
+
12 27 1 0 0 0
|
| 60 |
+
M END
|
| 61 |
+
$$$$
|
1uw6/1uw6_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1uw6/1uw6_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1wvj/1wvj_ligand.mol2
ADDED
|
@@ -0,0 +1,79 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:52 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1wvj_ligand
|
| 7 |
+
31 32 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 O4 14.5280 6.1050 25.6950 O.co2 1 IBC -0.5641
|
| 14 |
+
2 C11 13.3860 6.5150 25.3340 C.2 1 IBC 0.0862
|
| 15 |
+
3 O3 12.3640 6.6420 26.1070 O.co2 1 IBC -0.5641
|
| 16 |
+
4 C10 13.1520 6.8720 23.8240 C.3 1 IBC 0.0348
|
| 17 |
+
5 N2 11.6850 7.1740 23.5420 N.4 1 IBC 0.2339
|
| 18 |
+
6 C9 14.0900 8.0690 23.4630 C.3 1 IBC 0.0203
|
| 19 |
+
7 C4 13.8860 8.6340 22.0520 C.2 1 IBC -0.0716
|
| 20 |
+
8 C1 14.1520 7.7710 20.8880 C.2 1 IBC 0.0570
|
| 21 |
+
9 C5 13.3980 9.9060 21.9650 C.2 1 IBC -0.1156
|
| 22 |
+
10 C6 13.0580 10.7310 20.7270 C.3 1 IBC -0.0455
|
| 23 |
+
11 C7 12.1430 10.0280 19.7130 C.3 1 IBC -0.0316
|
| 24 |
+
12 C8 12.7920 8.8900 18.8830 C.3 1 IBC 0.0290
|
| 25 |
+
13 C3 13.6830 7.9160 19.5900 C.2 1 IBC 0.1489
|
| 26 |
+
14 O1 14.1260 6.9320 18.7880 O.3 1 IBC -0.1575
|
| 27 |
+
15 N1 14.9690 6.0530 19.5750 N.am 1 IBC -0.1323
|
| 28 |
+
16 C2 14.9910 6.5390 20.8350 C.2 1 IBC 0.1962
|
| 29 |
+
17 O2 15.6350 6.0080 21.7880 O.2 1 IBC -0.4199
|
| 30 |
+
18 H1 13.4401 6.0065 23.2092 H 1 IBC 0.1045
|
| 31 |
+
19 H2 11.5698 7.3988 22.5662 H 1 IBC 0.2011
|
| 32 |
+
20 H3 11.3889 7.9565 24.1042 H 1 IBC 0.2011
|
| 33 |
+
21 H4 11.1260 6.3665 23.7690 H 1 IBC 0.2011
|
| 34 |
+
22 H5 15.1319 7.7270 23.5487 H 1 IBC 0.0460
|
| 35 |
+
23 H6 13.9089 8.8777 24.1863 H 1 IBC 0.0460
|
| 36 |
+
24 H7 13.2263 10.4046 22.9178 H 1 IBC 0.0223
|
| 37 |
+
25 H8 13.9989 10.9872 20.2180 H 1 IBC 0.0347
|
| 38 |
+
26 H9 12.5571 11.6528 21.0576 H 1 IBC 0.0347
|
| 39 |
+
27 H10 11.7740 10.7887 19.0094 H 1 IBC 0.0314
|
| 40 |
+
28 H11 11.2951 9.5986 20.2667 H 1 IBC 0.0314
|
| 41 |
+
29 H12 13.3910 9.3646 18.0919 H 1 IBC 0.0542
|
| 42 |
+
30 H13 11.9745 8.3122 18.4272 H 1 IBC 0.0542
|
| 43 |
+
31 H14 15.4458 5.2379 19.2458 H 1 IBC 0.2330
|
| 44 |
+
@<TRIPOS>BOND
|
| 45 |
+
1 1 2 ar
|
| 46 |
+
2 2 3 ar
|
| 47 |
+
3 2 4 1
|
| 48 |
+
4 4 5 1
|
| 49 |
+
5 4 6 1
|
| 50 |
+
6 6 7 1
|
| 51 |
+
7 7 8 1
|
| 52 |
+
8 7 9 2
|
| 53 |
+
9 8 13 2
|
| 54 |
+
10 8 16 1
|
| 55 |
+
11 9 10 1
|
| 56 |
+
12 10 11 1
|
| 57 |
+
13 11 12 1
|
| 58 |
+
14 12 13 1
|
| 59 |
+
15 13 14 1
|
| 60 |
+
16 14 15 1
|
| 61 |
+
17 15 16 am
|
| 62 |
+
18 16 17 2
|
| 63 |
+
19 4 18 1
|
| 64 |
+
20 5 19 1
|
| 65 |
+
21 5 20 1
|
| 66 |
+
22 5 21 1
|
| 67 |
+
23 6 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 11 28 1
|
| 74 |
+
30 12 29 1
|
| 75 |
+
31 12 30 1
|
| 76 |
+
32 15 31 1
|
| 77 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 78 |
+
1 IBC 1
|
| 79 |
+
|
1wvj/1wvj_ligand.sdf
ADDED
|
@@ -0,0 +1,71 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1wvj_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
32 33 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
14.5280 6.1050 25.6950 O 0 0 0 0 0
|
| 6 |
+
13.3860 6.5150 25.3340 C 0 0 0 0 0
|
| 7 |
+
12.3640 6.6420 26.1070 O 0 0 0 0 0
|
| 8 |
+
13.1520 6.8720 23.8240 C 0 0 0 0 0
|
| 9 |
+
11.6850 7.1740 23.5420 N 0 3 0 0 0
|
| 10 |
+
14.0900 8.0690 23.4630 C 0 0 0 0 0
|
| 11 |
+
13.8860 8.6340 22.0520 C 0 0 0 0 0
|
| 12 |
+
14.1520 7.7710 20.8880 C 0 0 0 0 0
|
| 13 |
+
13.3980 9.9060 21.9650 C 0 0 0 0 0
|
| 14 |
+
13.0580 10.7310 20.7270 C 0 0 0 0 0
|
| 15 |
+
12.1430 10.0280 19.7130 C 0 0 0 0 0
|
| 16 |
+
12.7920 8.8900 18.8830 C 0 0 0 0 0
|
| 17 |
+
13.6830 7.9160 19.5900 C 0 0 0 0 0
|
| 18 |
+
14.1260 6.9320 18.7880 O 0 0 0 0 0
|
| 19 |
+
14.9690 6.0530 19.5750 N 0 0 0 0 0
|
| 20 |
+
14.9910 6.5390 20.8350 C 0 0 0 0 0
|
| 21 |
+
15.6350 6.0080 21.7880 O 0 0 0 0 0
|
| 22 |
+
11.6184 6.9694 25.5986 H 0 0 0 0 0
|
| 23 |
+
13.3990 6.0193 23.1915 H 0 0 0 0 0
|
| 24 |
+
11.1180 6.3644 23.7937 H 0 0 0 0 0
|
| 25 |
+
11.3928 7.9802 24.0943 H 0 0 0 0 0
|
| 26 |
+
11.5659 7.3788 22.5499 H 0 0 0 0 0
|
| 27 |
+
15.1138 7.6983 23.5132 H 0 0 0 0 0
|
| 28 |
+
13.8653 8.8729 24.1640 H 0 0 0 0 0
|
| 29 |
+
13.2262 10.4050 22.9187 H 0 0 0 0 0
|
| 30 |
+
13.9986 10.9346 20.2153 H 0 0 0 0 0
|
| 31 |
+
12.5238 11.6155 21.0740 H 0 0 0 0 0
|
| 32 |
+
11.8369 10.7913 18.9976 H 0 0 0 0 0
|
| 33 |
+
11.3437 9.5657 20.2923 H 0 0 0 0 0
|
| 34 |
+
13.4336 9.3927 18.1593 H 0 0 0 0 0
|
| 35 |
+
11.9580 8.2964 18.5087 H 0 0 0 0 0
|
| 36 |
+
15.4553 5.2216 19.2392 H 0 0 0 0 0
|
| 37 |
+
1 2 2 0 0 0
|
| 38 |
+
2 3 1 0 0 0
|
| 39 |
+
2 4 1 0 0 0
|
| 40 |
+
4 5 1 0 0 0
|
| 41 |
+
4 6 1 0 0 0
|
| 42 |
+
6 7 1 0 0 0
|
| 43 |
+
7 8 1 0 0 0
|
| 44 |
+
7 9 2 0 0 0
|
| 45 |
+
8 13 2 0 0 0
|
| 46 |
+
8 16 1 0 0 0
|
| 47 |
+
9 10 1 0 0 0
|
| 48 |
+
10 11 1 0 0 0
|
| 49 |
+
11 12 1 0 0 0
|
| 50 |
+
12 13 1 0 0 0
|
| 51 |
+
13 14 1 0 0 0
|
| 52 |
+
14 15 1 0 0 0
|
| 53 |
+
15 16 1 0 0 0
|
| 54 |
+
16 17 2 0 0 0
|
| 55 |
+
3 18 1 0 0 0
|
| 56 |
+
4 19 1 0 0 0
|
| 57 |
+
5 20 1 0 0 0
|
| 58 |
+
5 21 1 0 0 0
|
| 59 |
+
5 22 1 0 0 0
|
| 60 |
+
6 23 1 0 0 0
|
| 61 |
+
6 24 1 0 0 0
|
| 62 |
+
9 25 1 0 0 0
|
| 63 |
+
10 26 1 0 0 0
|
| 64 |
+
10 27 1 0 0 0
|
| 65 |
+
11 28 1 0 0 0
|
| 66 |
+
11 29 1 0 0 0
|
| 67 |
+
12 30 1 0 0 0
|
| 68 |
+
12 31 1 0 0 0
|
| 69 |
+
15 32 1 0 0 0
|
| 70 |
+
M END
|
| 71 |
+
$$$$
|
1wvj/1wvj_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1wvj/1wvj_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1zd2/1zd2_ligand.mol2
ADDED
|
@@ -0,0 +1,74 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:55 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1zd2_ligand
|
| 7 |
+
29 29 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 -18.0030 -9.6450 67.3740 C.3 1 NC3 0.0424
|
| 14 |
+
2 N2 -18.1280 -9.0860 65.9770 N.am 1 NC3 -0.2701
|
| 15 |
+
3 C3 -17.3100 -8.1030 65.3770 C.2 1 NC3 0.2591
|
| 16 |
+
4 N4 -17.6550 -7.7520 64.0600 N.am 1 NC3 -0.2603
|
| 17 |
+
5 C5 -16.9280 -6.7180 63.2580 C.3 1 NC3 0.0836
|
| 18 |
+
6 C6 -17.5550 -6.6490 61.8440 C.2 1 NC3 0.0568
|
| 19 |
+
7 O7 -17.1850 -5.5580 61.1550 O.co2 1 NC3 -0.5669
|
| 20 |
+
8 O8 -16.3860 -7.5550 65.9610 O.2 1 NC3 -0.4007
|
| 21 |
+
9 O9 -18.2950 -7.4810 61.3710 O.co2 1 NC3 -0.5669
|
| 22 |
+
10 C10 -18.5360 -11.1100 67.4220 C.3 1 NC3 -0.0301
|
| 23 |
+
11 C11 -18.4280 -11.7340 68.8430 C.3 1 NC3 -0.0510
|
| 24 |
+
12 C12 -16.9710 -11.6530 69.3890 C.3 1 NC3 -0.0529
|
| 25 |
+
13 C13 -16.4270 -10.1930 69.3300 C.3 1 NC3 -0.0510
|
| 26 |
+
14 C14 -16.5360 -9.6100 67.8950 C.3 1 NC3 -0.0301
|
| 27 |
+
15 H1 -18.6191 -9.0266 68.0433 H 1 NC3 0.0553
|
| 28 |
+
16 H2 -18.8705 -9.4513 65.4155 H 1 NC3 0.1848
|
| 29 |
+
17 H3 -18.4300 -8.2196 63.6349 H 1 NC3 0.1866
|
| 30 |
+
18 H4 -15.8657 -6.9921 63.1780 H 1 NC3 0.0686
|
| 31 |
+
19 H5 -17.0179 -5.7383 63.7501 H 1 NC3 0.0686
|
| 32 |
+
20 H6 -17.9492 -11.7226 66.7217 H 1 NC3 0.0287
|
| 33 |
+
21 H7 -19.5922 -11.1119 67.1147 H 1 NC3 0.0287
|
| 34 |
+
22 H8 -18.7342 -12.7894 68.7949 H 1 NC3 0.0266
|
| 35 |
+
23 H9 -19.0968 -11.1889 69.5253 H 1 NC3 0.0266
|
| 36 |
+
24 H10 -16.3234 -12.3019 68.7811 H 1 NC3 0.0265
|
| 37 |
+
25 H11 -16.9595 -11.9982 70.4334 H 1 NC3 0.0265
|
| 38 |
+
26 H12 -15.3712 -10.1908 69.6387 H 1 NC3 0.0266
|
| 39 |
+
27 H13 -17.0115 -9.5644 70.0179 H 1 NC3 0.0266
|
| 40 |
+
28 H14 -16.1852 -8.5675 67.9053 H 1 NC3 0.0287
|
| 41 |
+
29 H15 -15.9026 -10.2034 67.2192 H 1 NC3 0.0287
|
| 42 |
+
@<TRIPOS>BOND
|
| 43 |
+
1 1 2 1
|
| 44 |
+
2 1 10 1
|
| 45 |
+
3 1 14 1
|
| 46 |
+
4 2 3 am
|
| 47 |
+
5 3 4 am
|
| 48 |
+
6 3 8 2
|
| 49 |
+
7 4 5 1
|
| 50 |
+
8 5 6 1
|
| 51 |
+
9 6 7 ar
|
| 52 |
+
10 6 9 ar
|
| 53 |
+
11 10 11 1
|
| 54 |
+
12 11 12 1
|
| 55 |
+
13 12 13 1
|
| 56 |
+
14 13 14 1
|
| 57 |
+
15 1 15 1
|
| 58 |
+
16 2 16 1
|
| 59 |
+
17 4 17 1
|
| 60 |
+
18 5 18 1
|
| 61 |
+
19 5 19 1
|
| 62 |
+
20 10 20 1
|
| 63 |
+
21 10 21 1
|
| 64 |
+
22 11 22 1
|
| 65 |
+
23 11 23 1
|
| 66 |
+
24 12 24 1
|
| 67 |
+
25 12 25 1
|
| 68 |
+
26 13 26 1
|
| 69 |
+
27 13 27 1
|
| 70 |
+
28 14 28 1
|
| 71 |
+
29 14 29 1
|
| 72 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 73 |
+
1 NC3 1
|
| 74 |
+
|
1zd2/1zd2_ligand.sdf
ADDED
|
@@ -0,0 +1,66 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1zd2_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
30 30 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-18.0030 -9.6450 67.3740 C 0 0 0 0 0
|
| 6 |
+
-18.1280 -9.0860 65.9770 N 0 0 0 0 0
|
| 7 |
+
-17.3100 -8.1030 65.3770 C 0 0 0 0 0
|
| 8 |
+
-17.6550 -7.7520 64.0600 N 0 0 0 0 0
|
| 9 |
+
-16.9280 -6.7180 63.2580 C 0 0 0 0 0
|
| 10 |
+
-17.5550 -6.6490 61.8440 C 0 0 0 0 0
|
| 11 |
+
-17.1850 -5.5580 61.1550 O 0 0 0 0 0
|
| 12 |
+
-16.3860 -7.5550 65.9610 O 0 0 0 0 0
|
| 13 |
+
-18.2950 -7.4810 61.3710 O 0 0 0 0 0
|
| 14 |
+
-18.5360 -11.1100 67.4220 C 0 0 0 0 0
|
| 15 |
+
-18.4280 -11.7340 68.8430 C 0 0 0 0 0
|
| 16 |
+
-16.9710 -11.6530 69.3890 C 0 0 0 0 0
|
| 17 |
+
-16.4270 -10.1930 69.3300 C 0 0 0 0 0
|
| 18 |
+
-16.5360 -9.6100 67.8950 C 0 0 0 0 0
|
| 19 |
+
-18.6044 -9.0099 68.0245 H 0 0 0 0 0
|
| 20 |
+
-18.8853 -9.4586 65.4043 H 0 0 0 0 0
|
| 21 |
+
-18.4455 -8.2290 63.6264 H 0 0 0 0 0
|
| 22 |
+
-15.8739 -6.9847 63.1814 H 0 0 0 0 0
|
| 23 |
+
-17.0113 -5.7470 63.7461 H 0 0 0 0 0
|
| 24 |
+
-16.6002 -5.0224 61.6960 H 0 0 0 0 0
|
| 25 |
+
-17.9316 -11.7112 66.7428 H 0 0 0 0 0
|
| 26 |
+
-19.5886 -11.0954 67.1391 H 0 0 0 0 0
|
| 27 |
+
-18.7181 -12.7830 68.7838 H 0 0 0 0 0
|
| 28 |
+
-19.0816 -11.1788 69.5159 H 0 0 0 0 0
|
| 29 |
+
-16.3330 -12.2871 68.7733 H 0 0 0 0 0
|
| 30 |
+
-16.9700 -11.9829 70.4279 H 0 0 0 0 0
|
| 31 |
+
-15.3772 -10.2010 69.6232 H 0 0 0 0 0
|
| 32 |
+
-17.0200 -9.5736 70.0029 H 0 0 0 0 0
|
| 33 |
+
-16.2026 -8.5725 67.9178 H 0 0 0 0 0
|
| 34 |
+
-15.9190 -10.2138 67.2295 H 0 0 0 0 0
|
| 35 |
+
1 2 1 0 0 0
|
| 36 |
+
1 10 1 0 0 0
|
| 37 |
+
1 14 1 0 0 0
|
| 38 |
+
2 3 1 0 0 0
|
| 39 |
+
3 4 1 0 0 0
|
| 40 |
+
3 8 2 0 0 0
|
| 41 |
+
4 5 1 0 0 0
|
| 42 |
+
5 6 1 0 0 0
|
| 43 |
+
6 7 1 0 0 0
|
| 44 |
+
6 9 2 0 0 0
|
| 45 |
+
10 11 1 0 0 0
|
| 46 |
+
11 12 1 0 0 0
|
| 47 |
+
12 13 1 0 0 0
|
| 48 |
+
13 14 1 0 0 0
|
| 49 |
+
1 15 1 0 0 0
|
| 50 |
+
2 16 1 0 0 0
|
| 51 |
+
4 17 1 0 0 0
|
| 52 |
+
5 18 1 0 0 0
|
| 53 |
+
5 19 1 0 0 0
|
| 54 |
+
7 20 1 0 0 0
|
| 55 |
+
10 21 1 0 0 0
|
| 56 |
+
10 22 1 0 0 0
|
| 57 |
+
11 23 1 0 0 0
|
| 58 |
+
11 24 1 0 0 0
|
| 59 |
+
12 25 1 0 0 0
|
| 60 |
+
12 26 1 0 0 0
|
| 61 |
+
13 27 1 0 0 0
|
| 62 |
+
13 28 1 0 0 0
|
| 63 |
+
14 29 1 0 0 0
|
| 64 |
+
14 30 1 0 0 0
|
| 65 |
+
M END
|
| 66 |
+
$$$$
|
1zd2/1zd2_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1zd2/1zd2_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1zm7/1zm7_ligand.mol2
ADDED
|
@@ -0,0 +1,101 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:53 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1zm7_ligand
|
| 7 |
+
42 43 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 PA 36.0040 18.4750 11.8320 P.3 1 TTP 0.3266
|
| 14 |
+
2 O1A 35.7320 17.3920 12.7860 O.co2 1 TTP -0.5692
|
| 15 |
+
3 O2A 34.9970 19.5550 11.7800 O.co2 1 TTP -0.5692
|
| 16 |
+
4 O3A 37.4240 19.0920 12.2170 O.3 1 TTP -0.1171
|
| 17 |
+
5 PB 38.1170 20.3990 11.5540 P.3 1 TTP 0.3553
|
| 18 |
+
6 O1B 39.4720 20.3220 12.1240 O.co2 1 TTP -0.5652
|
| 19 |
+
7 O2B 37.9480 20.3850 10.0860 O.co2 1 TTP -0.5652
|
| 20 |
+
8 O3B 37.2980 21.6030 12.2380 O.3 1 TTP -0.1546
|
| 21 |
+
9 PG 37.8480 23.1320 12.5070 P.3 1 TTP 0.1879
|
| 22 |
+
10 O1G 38.3450 23.6980 11.2530 O.co2 1 TTP -0.6091
|
| 23 |
+
11 O2G 36.6190 23.8010 13.0190 O.co2 1 TTP -0.6091
|
| 24 |
+
12 O3G 38.8970 23.0560 13.5290 O.co2 1 TTP -0.6091
|
| 25 |
+
13 O5 36.1560 17.9420 10.3280 O.3 1 TTP -0.2441
|
| 26 |
+
14 C5 37.1600 16.9600 10.0970 C.3 1 TTP 0.1130
|
| 27 |
+
15 C4 36.9950 16.1600 8.9440 C.3 1 TTP 0.1163
|
| 28 |
+
16 O4 36.4270 14.8860 9.2770 O.3 1 TTP -0.3395
|
| 29 |
+
17 C3 36.1040 16.7280 8.0180 C.3 1 TTP 0.0889
|
| 30 |
+
18 O3 36.6070 16.4130 6.7100 O.3 1 TTP -0.3890
|
| 31 |
+
19 C2 34.8360 16.1180 8.2820 C.3 1 TTP 0.0308
|
| 32 |
+
20 C1 35.1310 14.7920 8.6860 C.3 1 TTP 0.1757
|
| 33 |
+
21 N1 34.2670 14.1780 9.5780 N.am 1 TTP -0.1736
|
| 34 |
+
22 C2 33.4350 13.1550 9.1810 C.2 1 TTP 0.3265
|
| 35 |
+
23 O2 33.4210 12.7730 8.0130 O.2 1 TTP -0.3843
|
| 36 |
+
24 N3 32.6120 12.5110 10.1100 N.am 1 TTP -0.1859
|
| 37 |
+
25 C4 32.5840 12.9090 11.4420 C.2 1 TTP 0.1930
|
| 38 |
+
26 O4 31.9980 12.1910 12.2790 O.2 1 TTP -0.4079
|
| 39 |
+
27 C5 33.4090 13.9710 11.8560 C.2 1 TTP 0.0225
|
| 40 |
+
28 C5M 33.4120 14.4550 13.3190 C.3 1 TTP -0.0437
|
| 41 |
+
29 C6 34.2430 14.5690 10.9090 C.2 1 TTP 0.0524
|
| 42 |
+
30 H1 37.1823 16.2907 10.9697 H 1 TTP 0.0648
|
| 43 |
+
31 H2 38.1251 17.4805 10.0093 H 1 TTP 0.0648
|
| 44 |
+
32 H3 37.9790 16.0204 8.4726 H 1 TTP 0.0650
|
| 45 |
+
33 H4 36.0353 17.8188 8.1424 H 1 TTP 0.0622
|
| 46 |
+
34 H5 37.4775 16.7802 6.6098 H 1 TTP 0.2099
|
| 47 |
+
35 H6 34.2147 16.1141 7.3743 H 1 TTP 0.0344
|
| 48 |
+
36 H7 34.3099 16.6563 9.0842 H 1 TTP 0.0344
|
| 49 |
+
37 H8 35.1731 14.1606 7.7862 H 1 TTP 0.0959
|
| 50 |
+
38 H9 32.0339 11.7516 9.8115 H 1 TTP 0.2259
|
| 51 |
+
39 H10 34.1221 15.2879 13.4282 H 1 TTP 0.0296
|
| 52 |
+
40 H11 33.7132 13.6276 13.9783 H 1 TTP 0.0296
|
| 53 |
+
41 H12 32.4029 14.7950 13.5948 H 1 TTP 0.0296
|
| 54 |
+
42 H13 34.9016 15.3754 11.2283 H 1 TTP 0.1011
|
| 55 |
+
@<TRIPOS>BOND
|
| 56 |
+
1 1 2 ar
|
| 57 |
+
2 1 3 ar
|
| 58 |
+
3 1 4 1
|
| 59 |
+
4 1 13 1
|
| 60 |
+
5 4 5 1
|
| 61 |
+
6 5 6 ar
|
| 62 |
+
7 5 7 ar
|
| 63 |
+
8 5 8 1
|
| 64 |
+
9 8 9 1
|
| 65 |
+
10 9 10 ar
|
| 66 |
+
11 9 11 ar
|
| 67 |
+
12 9 12 ar
|
| 68 |
+
13 13 14 1
|
| 69 |
+
14 14 15 1
|
| 70 |
+
15 15 16 1
|
| 71 |
+
16 15 17 1
|
| 72 |
+
17 16 20 1
|
| 73 |
+
18 17 18 1
|
| 74 |
+
19 17 19 1
|
| 75 |
+
20 19 20 1
|
| 76 |
+
21 20 21 1
|
| 77 |
+
22 21 22 am
|
| 78 |
+
23 21 29 1
|
| 79 |
+
24 22 23 2
|
| 80 |
+
25 22 24 am
|
| 81 |
+
26 24 25 am
|
| 82 |
+
27 25 26 2
|
| 83 |
+
28 25 27 1
|
| 84 |
+
29 27 28 1
|
| 85 |
+
30 27 29 2
|
| 86 |
+
31 14 30 1
|
| 87 |
+
32 14 31 1
|
| 88 |
+
33 15 32 1
|
| 89 |
+
34 17 33 1
|
| 90 |
+
35 18 34 1
|
| 91 |
+
36 19 35 1
|
| 92 |
+
37 19 36 1
|
| 93 |
+
38 20 37 1
|
| 94 |
+
39 24 38 1
|
| 95 |
+
40 28 39 1
|
| 96 |
+
41 28 40 1
|
| 97 |
+
42 28 41 1
|
| 98 |
+
43 29 42 1
|
| 99 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 100 |
+
1 TTP 1
|
| 101 |
+
|
1zm7/1zm7_ligand.sdf
ADDED
|
@@ -0,0 +1,99 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1zm7_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
46 47 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
36.0040 18.4750 11.8320 P 0 0 0 0 0
|
| 6 |
+
35.7320 17.3920 12.7860 O 0 0 0 0 0
|
| 7 |
+
34.9970 19.5550 11.7800 O 0 0 0 0 0
|
| 8 |
+
37.4240 19.0920 12.2170 O 0 0 0 0 0
|
| 9 |
+
38.1170 20.3990 11.5540 P 0 0 0 0 0
|
| 10 |
+
39.4720 20.3220 12.1240 O 0 0 0 0 0
|
| 11 |
+
37.9480 20.3850 10.0860 O 0 0 0 0 0
|
| 12 |
+
37.2980 21.6030 12.2380 O 0 0 0 0 0
|
| 13 |
+
37.8480 23.1320 12.5070 P 0 0 0 0 0
|
| 14 |
+
38.3450 23.6980 11.2530 O 0 0 0 0 0
|
| 15 |
+
36.6190 23.8010 13.0190 O 0 0 0 0 0
|
| 16 |
+
38.8970 23.0560 13.5290 O 0 0 0 0 0
|
| 17 |
+
36.1560 17.9420 10.3280 O 0 0 0 0 0
|
| 18 |
+
37.1600 16.9600 10.0970 C 0 0 0 0 0
|
| 19 |
+
36.9950 16.1600 8.9440 C 0 0 0 0 0
|
| 20 |
+
36.4270 14.8860 9.2770 O 0 0 0 0 0
|
| 21 |
+
36.1040 16.7280 8.0180 C 0 0 0 0 0
|
| 22 |
+
36.6070 16.4130 6.7100 O 0 0 0 0 0
|
| 23 |
+
34.8360 16.1180 8.2820 C 0 0 0 0 0
|
| 24 |
+
35.1310 14.7920 8.6860 C 0 0 0 0 0
|
| 25 |
+
34.2670 14.1780 9.5780 N 0 0 0 0 0
|
| 26 |
+
33.4350 13.1550 9.1810 C 0 0 0 0 0
|
| 27 |
+
33.4210 12.7730 8.0130 O 0 0 0 0 0
|
| 28 |
+
32.6120 12.5110 10.1100 N 0 0 0 0 0
|
| 29 |
+
32.5840 12.9090 11.4420 C 0 0 0 0 0
|
| 30 |
+
31.9980 12.1910 12.2790 O 0 0 0 0 0
|
| 31 |
+
33.4090 13.9710 11.8560 C 0 0 0 0 0
|
| 32 |
+
33.4120 14.4550 13.3190 C 0 0 0 0 0
|
| 33 |
+
34.2430 14.5690 10.9090 C 0 0 0 0 0
|
| 34 |
+
35.2647 20.2096 11.1308 H 0 0 0 0 0
|
| 35 |
+
37.0138 20.4411 9.8720 H 0 0 0 0 0
|
| 36 |
+
36.3472 23.3837 13.8397 H 0 0 0 0 0
|
| 37 |
+
38.5318 22.6806 14.3335 H 0 0 0 0 0
|
| 38 |
+
37.1226 16.2798 10.9479 H 0 0 0 0 0
|
| 39 |
+
38.0936 17.5053 9.9586 H 0 0 0 0 0
|
| 40 |
+
37.9944 16.0702 8.5183 H 0 0 0 0 0
|
| 41 |
+
36.0022 17.8110 8.0873 H 0 0 0 0 0
|
| 42 |
+
36.0229 16.7856 6.0455 H 0 0 0 0 0
|
| 43 |
+
34.1939 16.1339 7.4014 H 0 0 0 0 0
|
| 44 |
+
34.2858 16.6575 9.0529 H 0 0 0 0 0
|
| 45 |
+
35.0443 14.1558 7.8052 H 0 0 0 0 0
|
| 46 |
+
32.0224 11.7364 9.8055 H 0 0 0 0 0
|
| 47 |
+
34.4103 14.3320 13.7390 H 0 0 0 0 0
|
| 48 |
+
33.1293 15.5071 13.3529 H 0 0 0 0 0
|
| 49 |
+
32.6986 13.8670 13.8964 H 0 0 0 0 0
|
| 50 |
+
34.9022 15.3761 11.2286 H 0 0 0 0 0
|
| 51 |
+
1 2 2 0 0 0
|
| 52 |
+
1 3 1 0 0 0
|
| 53 |
+
1 4 1 0 0 0
|
| 54 |
+
1 13 1 0 0 0
|
| 55 |
+
4 5 1 0 0 0
|
| 56 |
+
5 6 2 0 0 0
|
| 57 |
+
5 7 1 0 0 0
|
| 58 |
+
5 8 1 0 0 0
|
| 59 |
+
8 9 1 0 0 0
|
| 60 |
+
9 10 2 0 0 0
|
| 61 |
+
9 11 1 0 0 0
|
| 62 |
+
9 12 1 0 0 0
|
| 63 |
+
13 14 1 0 0 0
|
| 64 |
+
14 15 1 0 0 0
|
| 65 |
+
15 16 1 0 0 0
|
| 66 |
+
15 17 1 0 0 0
|
| 67 |
+
16 20 1 0 0 0
|
| 68 |
+
17 18 1 0 0 0
|
| 69 |
+
17 19 1 0 0 0
|
| 70 |
+
19 20 1 0 0 0
|
| 71 |
+
20 21 1 0 0 0
|
| 72 |
+
21 22 1 0 0 0
|
| 73 |
+
21 29 1 0 0 0
|
| 74 |
+
22 23 2 0 0 0
|
| 75 |
+
22 24 1 0 0 0
|
| 76 |
+
24 25 1 0 0 0
|
| 77 |
+
25 26 2 0 0 0
|
| 78 |
+
25 27 1 0 0 0
|
| 79 |
+
27 28 1 0 0 0
|
| 80 |
+
27 29 2 0 0 0
|
| 81 |
+
3 30 1 0 0 0
|
| 82 |
+
7 31 1 0 0 0
|
| 83 |
+
11 32 1 0 0 0
|
| 84 |
+
12 33 1 0 0 0
|
| 85 |
+
14 34 1 0 0 0
|
| 86 |
+
14 35 1 0 0 0
|
| 87 |
+
15 36 1 0 0 0
|
| 88 |
+
17 37 1 0 0 0
|
| 89 |
+
18 38 1 0 0 0
|
| 90 |
+
19 39 1 0 0 0
|
| 91 |
+
19 40 1 0 0 0
|
| 92 |
+
20 41 1 0 0 0
|
| 93 |
+
24 42 1 0 0 0
|
| 94 |
+
28 43 1 0 0 0
|
| 95 |
+
28 44 1 0 0 0
|
| 96 |
+
28 45 1 0 0 0
|
| 97 |
+
29 46 1 0 0 0
|
| 98 |
+
M END
|
| 99 |
+
$$$$
|