Add batch 17
Browse filesThis view is limited to 50 files because it contains too many changes.
See raw diff
- 6n4e/6n4e_ligand.mol2 +120 -0
- 6n4e/6n4e_ligand.sdf +110 -0
- 6n4e/6n4e_protein_alphafold_aligned_tr_fix.pdb +0 -0
- 6n4e/6n4e_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 6n4e/6n4e_protein_processed_fix.pdb +0 -0
- 6n4e/6n4e_rdkit_ligand.pdb +75 -0
- 6n53/6n53_ligand.mol2 +83 -0
- 6n53/6n53_ligand.sdf +77 -0
- 6n53/6n53_protein_alphafold_aligned_tr_fix.pdb +0 -0
- 6n53/6n53_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 6n53/6n53_protein_processed_fix.pdb +0 -0
- 6n53/6n53_rdkit_ligand.pdb +55 -0
- 6n55/6n55_ligand.mol2 +77 -0
- 6n55/6n55_ligand.sdf +67 -0
- 6n55/6n55_protein_alphafold_aligned_tr_fix.pdb +0 -0
- 6n55/6n55_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 6n55/6n55_protein_processed_fix.pdb +0 -0
- 6n55/6n55_rdkit_ligand.pdb +47 -0
- 6n8x/6n8x_ligand.mol2 +122 -0
- 6n8x/6n8x_ligand.sdf +112 -0
- 6n8x/6n8x_protein_alphafold_aligned_tr_fix.pdb +0 -0
- 6n8x/6n8x_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 6n8x/6n8x_protein_processed_fix.pdb +0 -0
- 6n8x/6n8x_rdkit_ligand.pdb +79 -0
- 6n92/6n92_ligand.mol2 +198 -0
- 6n92/6n92_ligand.sdf +196 -0
- 6n92/6n92_protein_alphafold_aligned_tr_fix.pdb +0 -0
- 6n92/6n92_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 6n92/6n92_protein_processed_fix.pdb +0 -0
- 6n92/6n92_rdkit_ligand.pdb +143 -0
- 6n93/6n93_ligand.mol2 +178 -0
- 6n93/6n93_ligand.sdf +176 -0
- 6n93/6n93_protein_alphafold_aligned_tr_fix.pdb +0 -0
- 6n93/6n93_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 6n93/6n93_protein_processed_fix.pdb +0 -0
- 6n93/6n93_rdkit_ligand.pdb +128 -0
- 6n94/6n94_ligand.mol2 +200 -0
- 6n94/6n94_ligand.sdf +198 -0
- 6n94/6n94_protein_alphafold_aligned_tr_fix.pdb +0 -0
- 6n94/6n94_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 6n94/6n94_protein_processed_fix.pdb +0 -0
- 6n94/6n94_rdkit_ligand.pdb +144 -0
- 6n96/6n96_ligand.mol2 +102 -0
- 6n96/6n96_ligand.sdf +102 -0
- 6n96/6n96_protein_alphafold_aligned_tr_fix.pdb +0 -0
- 6n96/6n96_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 6n96/6n96_protein_processed_fix.pdb +0 -0
- 6n96/6n96_rdkit_ligand.pdb +74 -0
- 6n97/6n97_ligand.mol2 +202 -0
- 6n97/6n97_ligand.sdf +202 -0
6n4e/6n4e_ligand.mol2
ADDED
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| 1 |
+
###
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| 2 |
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### Created by X-TOOL on Mon Aug 2 16:12:03 2021
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| 3 |
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###
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| 4 |
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| 5 |
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@<TRIPOS>MOLECULE
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| 6 |
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6n4e_ligand
|
| 7 |
+
51 53 1 0 0
|
| 8 |
+
SMALL
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| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C01 14.4590 32.1080 -18.1520 C.3 1 KCD -0.0361
|
| 14 |
+
2 C03 15.9640 30.2060 -17.6390 C.3 1 KCD -0.0361
|
| 15 |
+
3 C05 13.6160 30.1520 -16.6870 C.3 1 KCD -0.0125
|
| 16 |
+
4 C08 12.7340 28.2790 -15.2140 C.3 1 KCD -0.0296
|
| 17 |
+
5 C11 11.1740 30.0990 -16.0060 C.3 1 KCD -0.0296
|
| 18 |
+
6 C12 12.3800 30.9860 -16.3120 C.3 1 KCD -0.0455
|
| 19 |
+
7 C14 9.4790 28.3670 -13.6080 C.2 1 KCD 0.2086
|
| 20 |
+
8 C16 8.3440 27.4080 -13.5030 C.ar 1 KCD 0.0754
|
| 21 |
+
9 C17 7.9470 26.9890 -12.2410 C.ar 1 KCD 0.0240
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| 22 |
+
10 C19 6.2770 25.6220 -13.0890 C.ar 1 KCD 0.0383
|
| 23 |
+
11 C20 5.2370 24.7420 -12.8710 C.ar 1 KCD -0.0123
|
| 24 |
+
12 C21 4.4890 24.1900 -13.9260 C.ar 1 KCD 0.1061
|
| 25 |
+
13 C23 4.1200 22.2700 -12.7930 C.3 1 KCD 0.3677
|
| 26 |
+
14 C26 4.7980 24.5120 -15.2420 C.ar 1 KCD -0.0201
|
| 27 |
+
15 C27 5.8450 25.4140 -15.4940 C.ar 1 KCD -0.0458
|
| 28 |
+
16 C28 6.5860 25.9760 -14.4260 C.ar 1 KCD 0.0061
|
| 29 |
+
17 C29 7.6510 26.8840 -14.6070 C.ar 1 KCD -0.0183
|
| 30 |
+
18 C02 14.8070 31.0470 -17.0960 C.3 1 KCD 0.0633
|
| 31 |
+
19 O04 15.2690 31.7390 -15.9370 O.3 1 KCD -0.3888
|
| 32 |
+
20 C07 13.9200 29.2060 -15.5100 C.3 1 KCD -0.0455
|
| 33 |
+
21 C09 11.4800 29.0930 -14.9030 C.3 1 KCD 0.0415
|
| 34 |
+
22 N13 10.3320 28.2340 -14.6990 N.am 1 KCD -0.2831
|
| 35 |
+
23 O15 9.6350 29.2010 -12.7130 O.2 1 KCD -0.3852
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| 36 |
+
24 N18 6.9350 26.1150 -12.0280 N.ar 1 KCD -0.2992
|
| 37 |
+
25 O22 3.5190 23.2740 -13.6320 O.3 1 KCD -0.2513
|
| 38 |
+
26 F24 3.3200 22.1510 -11.7130 F 1 KCD -0.1735
|
| 39 |
+
27 F25 4.3500 21.1290 -13.4750 F 1 KCD -0.1735
|
| 40 |
+
28 H1 15.3561 32.6997 -18.3868 H 1 KCD 0.0257
|
| 41 |
+
29 H2 13.6742 32.7718 -17.7602 H 1 KCD 0.0257
|
| 42 |
+
30 H3 14.0977 31.6120 -19.0649 H 1 KCD 0.0257
|
| 43 |
+
31 H4 16.2351 29.4360 -16.9017 H 1 KCD 0.0257
|
| 44 |
+
32 H5 16.8320 30.8548 -17.8276 H 1 KCD 0.0257
|
| 45 |
+
33 H6 15.6567 29.7224 -18.5780 H 1 KCD 0.0257
|
| 46 |
+
34 H7 13.3626 29.5327 -17.5601 H 1 KCD 0.0328
|
| 47 |
+
35 H8 12.9776 27.6455 -14.3484 H 1 KCD 0.0287
|
| 48 |
+
36 H9 12.5440 27.6436 -16.0916 H 1 KCD 0.0287
|
| 49 |
+
37 H10 10.8923 29.5530 -16.9184 H 1 KCD 0.0287
|
| 50 |
+
38 H11 10.3357 30.7351 -15.6858 H 1 KCD 0.0287
|
| 51 |
+
39 H12 12.1299 31.6510 -17.1518 H 1 KCD 0.0270
|
| 52 |
+
40 H13 12.6134 31.5901 -15.4229 H 1 KCD 0.0270
|
| 53 |
+
41 H14 8.4752 27.3823 -11.3800 H 1 KCD 0.0890
|
| 54 |
+
42 H15 4.9882 24.4670 -11.8524 H 1 KCD 0.0522
|
| 55 |
+
43 H16 5.0978 22.6381 -12.4490 H 1 KCD 0.1423
|
| 56 |
+
44 H17 4.2397 24.0739 -16.0614 H 1 KCD 0.0619
|
| 57 |
+
45 H18 6.0881 25.6824 -16.5157 H 1 KCD 0.0661
|
| 58 |
+
46 H19 7.9377 27.1806 -15.6095 H 1 KCD 0.0831
|
| 59 |
+
47 H20 14.5638 32.2684 -15.5835 H 1 KCD 0.2101
|
| 60 |
+
48 H21 14.1360 29.8072 -14.6146 H 1 KCD 0.0270
|
| 61 |
+
49 H22 14.7985 28.5935 -15.7612 H 1 KCD 0.0270
|
| 62 |
+
50 H23 11.6627 29.6499 -13.9722 H 1 KCD 0.0555
|
| 63 |
+
51 H24 10.1448 27.5161 -15.3695 H 1 KCD 0.1847
|
| 64 |
+
@<TRIPOS>BOND
|
| 65 |
+
1 18 1 1
|
| 66 |
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2 18 2 1
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| 67 |
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3 6 3 1
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| 68 |
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4 3 18 1
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| 69 |
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5 20 3 1
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| 70 |
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6 4 20 1
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| 71 |
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7 21 4 1
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| 72 |
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8 5 6 1
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| 73 |
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9 21 5 1
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| 74 |
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10 7 8 1
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| 75 |
+
11 22 7 am
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| 76 |
+
12 7 23 2
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| 77 |
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13 8 9 ar
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| 78 |
+
14 8 17 ar
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| 79 |
+
15 9 24 ar
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| 80 |
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16 10 11 ar
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| 81 |
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17 16 10 ar
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| 82 |
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18 24 10 ar
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| 83 |
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19 11 12 ar
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| 84 |
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20 14 12 ar
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| 85 |
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21 12 25 1
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| 86 |
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22 25 13 1
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| 87 |
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23 13 26 1
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| 88 |
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24 13 27 1
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| 89 |
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25 15 14 ar
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| 90 |
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26 16 15 ar
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| 91 |
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27 17 16 ar
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| 92 |
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28 18 19 1
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| 93 |
+
29 21 22 1
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| 94 |
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30 1 28 1
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| 95 |
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31 1 29 1
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| 96 |
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32 1 30 1
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| 97 |
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33 2 31 1
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| 98 |
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34 2 32 1
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| 99 |
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35 2 33 1
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| 100 |
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36 3 34 1
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| 101 |
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37 4 35 1
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| 102 |
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38 4 36 1
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| 103 |
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39 5 37 1
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| 104 |
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40 5 38 1
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| 105 |
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41 6 39 1
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| 106 |
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42 6 40 1
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| 107 |
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43 9 41 1
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| 108 |
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44 11 42 1
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| 109 |
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45 13 43 1
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| 110 |
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46 14 44 1
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| 111 |
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47 15 45 1
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| 112 |
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48 17 46 1
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| 113 |
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49 19 47 1
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| 114 |
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50 20 48 1
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| 115 |
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51 20 49 1
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| 116 |
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52 21 50 1
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| 117 |
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53 22 51 1
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| 118 |
+
@<TRIPOS>SUBSTRUCTURE
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| 119 |
+
1 KCD 1
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| 120 |
+
|
6n4e/6n4e_ligand.sdf
ADDED
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@@ -0,0 +1,110 @@
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| 1 |
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6n4e_ligand
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| 2 |
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-I-interpret-
|
| 3 |
+
|
| 4 |
+
51 53 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
14.4590 32.1080 -18.1520 C 0 0 0 0 0
|
| 6 |
+
15.9640 30.2060 -17.6390 C 0 0 0 0 0
|
| 7 |
+
13.6160 30.1520 -16.6870 C 0 0 0 0 0
|
| 8 |
+
12.7340 28.2790 -15.2140 C 0 0 0 0 0
|
| 9 |
+
11.1740 30.0990 -16.0060 C 0 0 0 0 0
|
| 10 |
+
12.3800 30.9860 -16.3120 C 0 0 0 0 0
|
| 11 |
+
9.4790 28.3670 -13.6080 C 0 0 0 0 0
|
| 12 |
+
8.3440 27.4080 -13.5030 C 0 0 0 0 0
|
| 13 |
+
7.9470 26.9890 -12.2410 C 0 0 0 0 0
|
| 14 |
+
6.2770 25.6220 -13.0890 C 0 0 0 0 0
|
| 15 |
+
5.2370 24.7420 -12.8710 C 0 0 0 0 0
|
| 16 |
+
4.4890 24.1900 -13.9260 C 0 0 0 0 0
|
| 17 |
+
4.1200 22.2700 -12.7930 C 0 0 0 0 0
|
| 18 |
+
4.7980 24.5120 -15.2420 C 0 0 0 0 0
|
| 19 |
+
5.8450 25.4140 -15.4940 C 0 0 0 0 0
|
| 20 |
+
6.5860 25.9760 -14.4260 C 0 0 0 0 0
|
| 21 |
+
7.6510 26.8840 -14.6070 C 0 0 0 0 0
|
| 22 |
+
14.8070 31.0470 -17.0960 C 0 0 0 0 0
|
| 23 |
+
15.2690 31.7390 -15.9370 O 0 0 0 0 0
|
| 24 |
+
13.9200 29.2060 -15.5100 C 0 0 0 0 0
|
| 25 |
+
11.4800 29.0930 -14.9030 C 0 0 0 0 0
|
| 26 |
+
10.3320 28.2340 -14.6990 N 0 0 0 0 0
|
| 27 |
+
9.6350 29.2010 -12.7130 O 0 0 0 0 0
|
| 28 |
+
6.9350 26.1150 -12.0280 N 0 0 0 0 0
|
| 29 |
+
3.5190 23.2740 -13.6320 O 0 0 0 0 0
|
| 30 |
+
3.3200 22.1510 -11.7130 F 0 0 0 0 0
|
| 31 |
+
4.3500 21.1290 -13.4750 F 0 0 0 0 0
|
| 32 |
+
13.6816 32.7652 -17.7624 H 0 0 0 0 0
|
| 33 |
+
15.3487 32.6933 -18.3840 H 0 0 0 0 0
|
| 34 |
+
14.1007 31.6153 -19.0559 H 0 0 0 0 0
|
| 35 |
+
16.7966 30.8600 -17.8980 H 0 0 0 0 0
|
| 36 |
+
16.2827 29.4941 -16.8776 H 0 0 0 0 0
|
| 37 |
+
15.6341 29.6668 -18.5270 H 0 0 0 0 0
|
| 38 |
+
13.4202 29.5473 -17.5725 H 0 0 0 0 0
|
| 39 |
+
12.9765 27.6601 -14.3501 H 0 0 0 0 0
|
| 40 |
+
12.5439 27.6582 -16.0895 H 0 0 0 0 0
|
| 41 |
+
10.9140 29.5488 -16.9103 H 0 0 0 0 0
|
| 42 |
+
10.3549 30.7360 -15.6724 H 0 0 0 0 0
|
| 43 |
+
12.1293 31.6286 -17.1560 H 0 0 0 0 0
|
| 44 |
+
12.6147 31.5674 -15.4204 H 0 0 0 0 0
|
| 45 |
+
8.4781 27.3845 -11.3752 H 0 0 0 0 0
|
| 46 |
+
4.9868 24.4654 -11.8468 H 0 0 0 0 0
|
| 47 |
+
5.1163 22.5508 -12.4515 H 0 0 0 0 0
|
| 48 |
+
4.2367 24.0715 -16.0660 H 0 0 0 0 0
|
| 49 |
+
6.0894 25.6839 -16.5214 H 0 0 0 0 0
|
| 50 |
+
7.9392 27.1822 -15.6150 H 0 0 0 0 0
|
| 51 |
+
16.0104 32.3004 -16.1752 H 0 0 0 0 0
|
| 52 |
+
14.1167 29.8093 -14.6237 H 0 0 0 0 0
|
| 53 |
+
14.7811 28.5920 -15.7737 H 0 0 0 0 0
|
| 54 |
+
11.6818 29.6390 -13.9815 H 0 0 0 0 0
|
| 55 |
+
10.1411 27.5018 -15.3830 H 0 0 0 0 0
|
| 56 |
+
18 1 1 0 0 0
|
| 57 |
+
18 2 1 0 0 0
|
| 58 |
+
6 3 1 0 0 0
|
| 59 |
+
3 18 1 0 0 0
|
| 60 |
+
20 3 1 0 0 0
|
| 61 |
+
4 20 1 0 0 0
|
| 62 |
+
21 4 1 0 0 0
|
| 63 |
+
5 6 1 0 0 0
|
| 64 |
+
21 5 1 0 0 0
|
| 65 |
+
7 8 1 0 0 0
|
| 66 |
+
22 7 1 0 0 0
|
| 67 |
+
7 23 2 0 0 0
|
| 68 |
+
8 9 4 0 0 0
|
| 69 |
+
8 17 4 0 0 0
|
| 70 |
+
9 24 4 0 0 0
|
| 71 |
+
10 11 4 0 0 0
|
| 72 |
+
16 10 4 0 0 0
|
| 73 |
+
24 10 4 0 0 0
|
| 74 |
+
11 12 4 0 0 0
|
| 75 |
+
14 12 4 0 0 0
|
| 76 |
+
12 25 1 0 0 0
|
| 77 |
+
25 13 1 0 0 0
|
| 78 |
+
13 26 1 0 0 0
|
| 79 |
+
13 27 1 0 0 0
|
| 80 |
+
15 14 4 0 0 0
|
| 81 |
+
16 15 4 0 0 0
|
| 82 |
+
17 16 4 0 0 0
|
| 83 |
+
18 19 1 0 0 0
|
| 84 |
+
21 22 1 0 0 0
|
| 85 |
+
1 28 1 0 0 0
|
| 86 |
+
1 29 1 0 0 0
|
| 87 |
+
1 30 1 0 0 0
|
| 88 |
+
2 31 1 0 0 0
|
| 89 |
+
2 32 1 0 0 0
|
| 90 |
+
2 33 1 0 0 0
|
| 91 |
+
3 34 1 0 0 0
|
| 92 |
+
4 35 1 0 0 0
|
| 93 |
+
4 36 1 0 0 0
|
| 94 |
+
5 37 1 0 0 0
|
| 95 |
+
5 38 1 0 0 0
|
| 96 |
+
6 39 1 0 0 0
|
| 97 |
+
6 40 1 0 0 0
|
| 98 |
+
9 41 1 0 0 0
|
| 99 |
+
11 42 1 0 0 0
|
| 100 |
+
13 43 1 0 0 0
|
| 101 |
+
14 44 1 0 0 0
|
| 102 |
+
15 45 1 0 0 0
|
| 103 |
+
17 46 1 0 0 0
|
| 104 |
+
19 47 1 0 0 0
|
| 105 |
+
20 48 1 0 0 0
|
| 106 |
+
20 49 1 0 0 0
|
| 107 |
+
21 50 1 0 0 0
|
| 108 |
+
22 51 1 0 0 0
|
| 109 |
+
M END
|
| 110 |
+
$$$$
|
6n4e/6n4e_protein_alphafold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6n4e/6n4e_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6n4e/6n4e_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6n4e/6n4e_rdkit_ligand.pdb
ADDED
|
@@ -0,0 +1,75 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
COMPND 6n4e_ligand
|
| 2 |
+
HETATM 1 C1 UNL 1 -5.412 -0.146 2.574 1.00 0.00 C
|
| 3 |
+
HETATM 2 C2 UNL 1 -5.308 -1.688 0.697 1.00 0.00 C
|
| 4 |
+
HETATM 3 C3 UNL 1 -3.357 -0.238 1.267 1.00 0.00 C
|
| 5 |
+
HETATM 4 C4 UNL 1 -2.712 0.477 -1.001 1.00 0.00 C
|
| 6 |
+
HETATM 5 C5 UNL 1 -2.373 2.053 0.865 1.00 0.00 C
|
| 7 |
+
HETATM 6 C6 UNL 1 -2.910 1.053 1.830 1.00 0.00 C
|
| 8 |
+
HETATM 7 C7 UNL 1 0.439 1.718 -1.404 1.00 0.00 C
|
| 9 |
+
HETATM 8 C8 UNL 1 1.852 1.292 -1.502 1.00 0.00 C
|
| 10 |
+
HETATM 9 C9 UNL 1 2.688 1.901 -2.415 1.00 0.00 C
|
| 11 |
+
HETATM 10 C10 UNL 1 4.457 0.515 -1.695 1.00 0.00 C
|
| 12 |
+
HETATM 11 C11 UNL 1 5.780 0.157 -1.830 1.00 0.00 C
|
| 13 |
+
HETATM 12 C12 UNL 1 6.342 -0.856 -1.033 1.00 0.00 C
|
| 14 |
+
HETATM 13 C13 UNL 1 8.359 -2.164 -0.479 1.00 0.00 C
|
| 15 |
+
HETATM 14 C14 UNL 1 5.484 -1.442 -0.135 1.00 0.00 C
|
| 16 |
+
HETATM 15 C15 UNL 1 4.157 -1.102 0.018 1.00 0.00 C
|
| 17 |
+
HETATM 16 C16 UNL 1 3.639 -0.102 -0.781 1.00 0.00 C
|
| 18 |
+
HETATM 17 C17 UNL 1 2.327 0.296 -0.690 1.00 0.00 C
|
| 19 |
+
HETATM 18 C18 UNL 1 -4.888 -0.311 1.160 1.00 0.00 C
|
| 20 |
+
HETATM 19 O1 UNL 1 -5.406 0.693 0.386 1.00 0.00 O
|
| 21 |
+
HETATM 20 C19 UNL 1 -2.713 -0.639 -0.026 1.00 0.00 C
|
| 22 |
+
HETATM 21 C20 UNL 1 -1.873 1.590 -0.411 1.00 0.00 C
|
| 23 |
+
HETATM 22 N1 UNL 1 -0.501 1.190 -0.521 1.00 0.00 N
|
| 24 |
+
HETATM 23 O2 UNL 1 0.047 2.625 -2.171 1.00 0.00 O
|
| 25 |
+
HETATM 24 N2 UNL 1 3.957 1.501 -2.488 1.00 0.00 N
|
| 26 |
+
HETATM 25 O3 UNL 1 7.664 -1.192 -1.190 1.00 0.00 O
|
| 27 |
+
HETATM 26 F1 UNL 1 8.821 -3.104 -1.389 1.00 0.00 F
|
| 28 |
+
HETATM 27 F2 UNL 1 9.447 -1.509 0.120 1.00 0.00 F
|
| 29 |
+
HETATM 28 H1 UNL 1 -6.314 -0.808 2.731 1.00 0.00 H
|
| 30 |
+
HETATM 29 H2 UNL 1 -4.663 -0.539 3.314 1.00 0.00 H
|
| 31 |
+
HETATM 30 H3 UNL 1 -5.735 0.871 2.798 1.00 0.00 H
|
| 32 |
+
HETATM 31 H4 UNL 1 -6.345 -1.844 1.062 1.00 0.00 H
|
| 33 |
+
HETATM 32 H5 UNL 1 -4.669 -2.418 1.226 1.00 0.00 H
|
| 34 |
+
HETATM 33 H6 UNL 1 -5.316 -1.799 -0.390 1.00 0.00 H
|
| 35 |
+
HETATM 34 H7 UNL 1 -3.113 -1.069 1.994 1.00 0.00 H
|
| 36 |
+
HETATM 35 H8 UNL 1 -2.224 0.109 -1.949 1.00 0.00 H
|
| 37 |
+
HETATM 36 H9 UNL 1 -3.711 0.824 -1.309 1.00 0.00 H
|
| 38 |
+
HETATM 37 H10 UNL 1 -3.194 2.806 0.677 1.00 0.00 H
|
| 39 |
+
HETATM 38 H11 UNL 1 -1.607 2.665 1.418 1.00 0.00 H
|
| 40 |
+
HETATM 39 H12 UNL 1 -3.776 1.490 2.406 1.00 0.00 H
|
| 41 |
+
HETATM 40 H13 UNL 1 -2.161 0.859 2.657 1.00 0.00 H
|
| 42 |
+
HETATM 41 H14 UNL 1 2.270 2.680 -3.033 1.00 0.00 H
|
| 43 |
+
HETATM 42 H15 UNL 1 6.407 0.658 -2.559 1.00 0.00 H
|
| 44 |
+
HETATM 43 H16 UNL 1 7.749 -2.673 0.271 1.00 0.00 H
|
| 45 |
+
HETATM 44 H17 UNL 1 5.856 -2.237 0.516 1.00 0.00 H
|
| 46 |
+
HETATM 45 H18 UNL 1 3.491 -1.559 0.718 1.00 0.00 H
|
| 47 |
+
HETATM 46 H19 UNL 1 1.697 -0.219 0.053 1.00 0.00 H
|
| 48 |
+
HETATM 47 H20 UNL 1 -5.566 1.528 0.889 1.00 0.00 H
|
| 49 |
+
HETATM 48 H21 UNL 1 -3.232 -1.553 -0.384 1.00 0.00 H
|
| 50 |
+
HETATM 49 H22 UNL 1 -1.673 -0.944 0.183 1.00 0.00 H
|
| 51 |
+
HETATM 50 H23 UNL 1 -1.984 2.426 -1.174 1.00 0.00 H
|
| 52 |
+
HETATM 51 H24 UNL 1 -0.196 0.435 0.131 1.00 0.00 H
|
| 53 |
+
CONECT 1 18 28 29 30
|
| 54 |
+
CONECT 2 18 31 32 33
|
| 55 |
+
CONECT 3 6 18 20 34
|
| 56 |
+
CONECT 4 20 21 35 36
|
| 57 |
+
CONECT 5 6 21 37 38
|
| 58 |
+
CONECT 6 39 40
|
| 59 |
+
CONECT 7 8 22 23 23
|
| 60 |
+
CONECT 8 9 9 17
|
| 61 |
+
CONECT 9 24 41
|
| 62 |
+
CONECT 10 11 16 24 24
|
| 63 |
+
CONECT 11 12 12 42
|
| 64 |
+
CONECT 12 14 25
|
| 65 |
+
CONECT 13 25 26 27 43
|
| 66 |
+
CONECT 14 15 15 44
|
| 67 |
+
CONECT 15 16 45
|
| 68 |
+
CONECT 16 17 17
|
| 69 |
+
CONECT 17 46
|
| 70 |
+
CONECT 18 19
|
| 71 |
+
CONECT 19 47
|
| 72 |
+
CONECT 20 48 49
|
| 73 |
+
CONECT 21 22 50
|
| 74 |
+
CONECT 22 51
|
| 75 |
+
END
|
6n53/6n53_ligand.mol2
ADDED
|
@@ -0,0 +1,83 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Aug 2 16:15:10 2021
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
6n53_ligand
|
| 7 |
+
33 34 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 P 8.4030 -20.1260 -23.1680 P.3 1 UZR 0.2008
|
| 14 |
+
2 N1 13.2270 -23.9230 -25.9660 N.am 1 UZR -0.1561
|
| 15 |
+
3 C2 13.2790 -25.2610 -25.7930 C.2 1 UZR 0.3329
|
| 16 |
+
4 O2 12.2560 -25.9150 -25.7140 O.2 1 UZR -0.3815
|
| 17 |
+
5 N3 14.4760 -25.8850 -25.7190 N.am 1 UZR -0.1865
|
| 18 |
+
6 C4 15.6300 -25.1860 -25.8050 C.2 1 UZR 0.1822
|
| 19 |
+
7 O4 16.7130 -25.7410 -25.7380 O.2 1 UZR -0.4124
|
| 20 |
+
8 C5 15.5810 -23.7850 -25.9750 C.2 1 UZR 0.0062
|
| 21 |
+
9 C6 14.3780 -23.1910 -26.0460 C.2 1 UZR 0.0592
|
| 22 |
+
10 C1' 12.0010 -23.1100 -26.0460 C.3 1 UZR 0.2387
|
| 23 |
+
11 C2' 11.3000 -22.9150 -27.4230 C.3 1 UZR 0.3005
|
| 24 |
+
12 C3' 9.9870 -22.1710 -27.0710 C.3 1 UZR 0.1472
|
| 25 |
+
13 N3' 11.9230 -22.8920 -28.7620 N.2 1 UZR 0.1778
|
| 26 |
+
14 O3' 10.0680 -20.8070 -27.4810 O.3 1 UZR -0.3834
|
| 27 |
+
15 C4' 10.0690 -22.2750 -25.5290 C.3 1 UZR 0.1211
|
| 28 |
+
16 N4' 12.9170 -23.3600 -29.0020 N.1 1 UZR 0.1298
|
| 29 |
+
17 O4' 10.8420 -23.4680 -25.2530 O.3 1 UZR -0.3341
|
| 30 |
+
18 C5' 8.6950 -22.2110 -24.8510 C.3 1 UZR 0.1073
|
| 31 |
+
19 N5' 13.9200 -23.7930 -29.2670 N.1 1 UZR 0.2334
|
| 32 |
+
20 O5' 8.4080 -20.8250 -24.6220 O.3 1 UZR -0.2734
|
| 33 |
+
21 OP1 9.2940 -20.8700 -22.2510 O.co2 1 UZR -0.5537
|
| 34 |
+
22 OP2 8.9320 -18.6100 -23.2950 O.co2 1 UZR -0.5537
|
| 35 |
+
23 OP3 6.9060 -20.1080 -22.5790 O.co2 1 UZR -0.5537
|
| 36 |
+
24 H1 14.5083 -26.8773 -25.5990 H 1 UZR 0.2259
|
| 37 |
+
25 H2 16.4966 -23.1999 -26.0469 H 1 UZR 0.0258
|
| 38 |
+
26 H3 14.3194 -22.1106 -26.1691 H 1 UZR 0.1178
|
| 39 |
+
27 H4 12.3325 -22.1179 -25.7056 H 1 UZR 0.1029
|
| 40 |
+
28 H5 10.8950 -23.9315 -27.5354 H 1 UZR 0.1082
|
| 41 |
+
29 H6 9.0911 -22.6527 -27.4896 H 1 UZR 0.0678
|
| 42 |
+
30 H7 10.2061 -20.7674 -28.4201 H 1 UZR 0.2101
|
| 43 |
+
31 H8 10.6397 -21.4119 -25.1556 H 1 UZR 0.0651
|
| 44 |
+
32 H9 8.7189 -22.7552 -23.8954 H 1 UZR 0.0639
|
| 45 |
+
33 H10 7.9292 -22.6527 -25.5055 H 1 UZR 0.0639
|
| 46 |
+
@<TRIPOS>BOND
|
| 47 |
+
1 20 1 1
|
| 48 |
+
2 1 21 ar
|
| 49 |
+
3 1 22 ar
|
| 50 |
+
4 1 23 ar
|
| 51 |
+
5 2 3 am
|
| 52 |
+
6 2 9 1
|
| 53 |
+
7 10 2 1
|
| 54 |
+
8 3 4 2
|
| 55 |
+
9 3 5 am
|
| 56 |
+
10 5 6 am
|
| 57 |
+
11 6 7 2
|
| 58 |
+
12 8 6 1
|
| 59 |
+
13 9 8 2
|
| 60 |
+
14 10 11 1
|
| 61 |
+
15 17 10 1
|
| 62 |
+
16 12 11 1
|
| 63 |
+
17 11 13 1
|
| 64 |
+
18 12 14 1
|
| 65 |
+
19 15 12 1
|
| 66 |
+
20 13 16 2
|
| 67 |
+
21 15 17 1
|
| 68 |
+
22 18 15 1
|
| 69 |
+
23 16 19 3
|
| 70 |
+
24 18 20 1
|
| 71 |
+
25 5 24 1
|
| 72 |
+
26 8 25 1
|
| 73 |
+
27 9 26 1
|
| 74 |
+
28 10 27 1
|
| 75 |
+
29 11 28 1
|
| 76 |
+
30 12 29 1
|
| 77 |
+
31 14 30 1
|
| 78 |
+
32 15 31 1
|
| 79 |
+
33 18 32 1
|
| 80 |
+
34 18 33 1
|
| 81 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 82 |
+
1 UZR 1
|
| 83 |
+
|
6n53/6n53_ligand.sdf
ADDED
|
@@ -0,0 +1,77 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6n53_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
35 36 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
8.4030 -20.1260 -23.1680 P 0 0 0 0 0
|
| 6 |
+
13.2270 -23.9230 -25.9660 N 0 0 0 0 0
|
| 7 |
+
13.2790 -25.2610 -25.7930 C 0 0 0 0 0
|
| 8 |
+
12.2560 -25.9150 -25.7140 O 0 0 0 0 0
|
| 9 |
+
14.4760 -25.8850 -25.7190 N 0 0 0 0 0
|
| 10 |
+
15.6300 -25.1860 -25.8050 C 0 0 0 0 0
|
| 11 |
+
16.7130 -25.7410 -25.7380 O 0 0 0 0 0
|
| 12 |
+
15.5810 -23.7850 -25.9750 C 0 0 0 0 0
|
| 13 |
+
14.3780 -23.1910 -26.0460 C 0 0 0 0 0
|
| 14 |
+
12.0010 -23.1100 -26.0460 C 0 0 0 0 0
|
| 15 |
+
11.3000 -22.9150 -27.4230 C 0 0 0 0 0
|
| 16 |
+
9.9870 -22.1710 -27.0710 C 0 0 0 0 0
|
| 17 |
+
11.9230 -22.8920 -28.7620 N 0 0 0 0 0
|
| 18 |
+
10.0680 -20.8070 -27.4810 O 0 0 0 0 0
|
| 19 |
+
10.0690 -22.2750 -25.5290 C 0 0 0 0 0
|
| 20 |
+
12.9170 -23.3600 -29.0020 N 0 0 0 0 0
|
| 21 |
+
10.8420 -23.4680 -25.2530 O 0 0 0 0 0
|
| 22 |
+
8.6950 -22.2110 -24.8510 C 0 0 0 0 0
|
| 23 |
+
13.9200 -23.7930 -29.2670 N 0 0 0 0 0
|
| 24 |
+
8.4080 -20.8250 -24.6220 O 0 0 0 0 0
|
| 25 |
+
9.2940 -20.8700 -22.2510 O 0 0 0 0 0
|
| 26 |
+
8.9320 -18.6100 -23.2950 O 0 0 0 0 0
|
| 27 |
+
6.9060 -20.1080 -22.5790 O 0 0 0 0 0
|
| 28 |
+
14.5089 -26.8971 -25.5966 H 0 0 0 0 0
|
| 29 |
+
16.4975 -23.1993 -26.0469 H 0 0 0 0 0
|
| 30 |
+
14.3193 -22.1096 -26.1692 H 0 0 0 0 0
|
| 31 |
+
12.5420 -22.2374 -25.6799 H 0 0 0 0 0
|
| 32 |
+
11.2367 -23.8674 -27.9494 H 0 0 0 0 0
|
| 33 |
+
9.0774 -22.5596 -27.5289 H 0 0 0 0 0
|
| 34 |
+
9.2496 -20.3577 -27.2576 H 0 0 0 0 0
|
| 35 |
+
10.5701 -21.4122 -25.0902 H 0 0 0 0 0
|
| 36 |
+
8.7007 -22.7650 -23.9123 H 0 0 0 0 0
|
| 37 |
+
7.9309 -22.6651 -25.4818 H 0 0 0 0 0
|
| 38 |
+
8.3581 -18.1207 -23.8891 H 0 0 0 0 0
|
| 39 |
+
6.3333 -19.6240 -23.1784 H 0 0 0 0 0
|
| 40 |
+
20 1 1 0 0 0
|
| 41 |
+
1 21 2 0 0 0
|
| 42 |
+
1 22 1 0 0 0
|
| 43 |
+
1 23 1 0 0 0
|
| 44 |
+
2 3 1 0 0 0
|
| 45 |
+
2 9 1 0 0 0
|
| 46 |
+
10 2 1 0 0 0
|
| 47 |
+
3 4 2 0 0 0
|
| 48 |
+
3 5 1 0 0 0
|
| 49 |
+
5 6 1 0 0 0
|
| 50 |
+
6 7 2 0 0 0
|
| 51 |
+
8 6 1 0 0 0
|
| 52 |
+
9 8 2 0 0 0
|
| 53 |
+
10 11 1 0 0 0
|
| 54 |
+
17 10 1 0 0 0
|
| 55 |
+
12 11 1 0 0 0
|
| 56 |
+
11 13 1 0 0 0
|
| 57 |
+
12 14 1 0 0 0
|
| 58 |
+
15 12 1 0 0 0
|
| 59 |
+
13 16 2 0 0 0
|
| 60 |
+
15 17 1 0 0 0
|
| 61 |
+
18 15 1 0 0 0
|
| 62 |
+
16 19 3 0 0 0
|
| 63 |
+
18 20 1 0 0 0
|
| 64 |
+
5 24 1 0 0 0
|
| 65 |
+
8 25 1 0 0 0
|
| 66 |
+
9 26 1 0 0 0
|
| 67 |
+
10 27 1 0 0 0
|
| 68 |
+
11 28 1 0 0 0
|
| 69 |
+
12 29 1 0 0 0
|
| 70 |
+
14 30 1 0 0 0
|
| 71 |
+
15 31 1 0 0 0
|
| 72 |
+
18 32 1 0 0 0
|
| 73 |
+
18 33 1 0 0 0
|
| 74 |
+
22 34 1 0 0 0
|
| 75 |
+
23 35 1 0 0 0
|
| 76 |
+
M END
|
| 77 |
+
$$$$
|
6n53/6n53_protein_alphafold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6n53/6n53_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6n53/6n53_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6n53/6n53_rdkit_ligand.pdb
ADDED
|
@@ -0,0 +1,55 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
COMPND 6n53_ligand
|
| 2 |
+
HETATM 1 P1 UNL 1 -3.887 -1.105 1.311 1.00 0.00 P
|
| 3 |
+
HETATM 2 N1 UNL 1 1.964 0.070 0.524 1.00 0.00 N
|
| 4 |
+
HETATM 3 C1 UNL 1 2.060 -1.274 0.336 1.00 0.00 C
|
| 5 |
+
HETATM 4 O1 UNL 1 1.365 -1.794 -0.571 1.00 0.00 O
|
| 6 |
+
HETATM 5 N2 UNL 1 2.896 -1.944 1.142 1.00 0.00 N
|
| 7 |
+
HETATM 6 C2 UNL 1 3.637 -1.383 2.110 1.00 0.00 C
|
| 8 |
+
HETATM 7 O2 UNL 1 4.397 -2.113 2.816 1.00 0.00 O
|
| 9 |
+
HETATM 8 C3 UNL 1 3.546 -0.021 2.307 1.00 0.00 C
|
| 10 |
+
HETATM 9 C4 UNL 1 2.688 0.680 1.483 1.00 0.00 C
|
| 11 |
+
HETATM 10 C5 UNL 1 1.109 0.880 -0.270 1.00 0.00 C
|
| 12 |
+
HETATM 11 C6 UNL 1 1.101 0.625 -1.725 1.00 0.00 C
|
| 13 |
+
HETATM 12 C7 UNL 1 -0.320 0.251 -2.029 1.00 0.00 C
|
| 14 |
+
HETATM 13 N3 UNL 1 1.376 1.855 -2.479 1.00 0.00 N
|
| 15 |
+
HETATM 14 O3 UNL 1 -0.881 1.054 -3.044 1.00 0.00 O
|
| 16 |
+
HETATM 15 C8 UNL 1 -1.071 0.583 -0.766 1.00 0.00 C
|
| 17 |
+
HETATM 16 N4 UNL 1 1.473 2.904 -1.882 1.00 0.00 N1+
|
| 18 |
+
HETATM 17 O4 UNL 1 -0.173 0.754 0.237 1.00 0.00 O
|
| 19 |
+
HETATM 18 C9 UNL 1 -2.078 -0.472 -0.393 1.00 0.00 C
|
| 20 |
+
HETATM 19 N5 UNL 1 1.593 4.006 -1.375 1.00 0.00 N1-
|
| 21 |
+
HETATM 20 O5 UNL 1 -2.726 -0.036 0.762 1.00 0.00 O
|
| 22 |
+
HETATM 21 O6 UNL 1 -3.346 -1.851 2.491 1.00 0.00 O
|
| 23 |
+
HETATM 22 O7 UNL 1 -5.234 -0.181 1.814 1.00 0.00 O
|
| 24 |
+
HETATM 23 O8 UNL 1 -4.349 -2.154 0.051 1.00 0.00 O
|
| 25 |
+
HETATM 24 H1 UNL 1 2.937 -2.988 0.959 1.00 0.00 H
|
| 26 |
+
HETATM 25 H2 UNL 1 4.112 0.473 3.061 1.00 0.00 H
|
| 27 |
+
HETATM 26 H3 UNL 1 2.620 1.767 1.646 1.00 0.00 H
|
| 28 |
+
HETATM 27 H4 UNL 1 1.390 1.942 -0.111 1.00 0.00 H
|
| 29 |
+
HETATM 28 H5 UNL 1 1.848 -0.099 -2.095 1.00 0.00 H
|
| 30 |
+
HETATM 29 H6 UNL 1 -0.457 -0.787 -2.363 1.00 0.00 H
|
| 31 |
+
HETATM 30 H7 UNL 1 -1.309 1.861 -2.647 1.00 0.00 H
|
| 32 |
+
HETATM 31 H8 UNL 1 -1.654 1.546 -0.864 1.00 0.00 H
|
| 33 |
+
HETATM 32 H9 UNL 1 -2.794 -0.652 -1.227 1.00 0.00 H
|
| 34 |
+
HETATM 33 H10 UNL 1 -1.623 -1.447 -0.161 1.00 0.00 H
|
| 35 |
+
HETATM 34 H11 UNL 1 -5.184 0.730 1.469 1.00 0.00 H
|
| 36 |
+
HETATM 35 H12 UNL 1 -5.028 -1.680 -0.518 1.00 0.00 H
|
| 37 |
+
CONECT 1 20 21 21 22
|
| 38 |
+
CONECT 1 23
|
| 39 |
+
CONECT 2 3 9 10
|
| 40 |
+
CONECT 3 4 4 5
|
| 41 |
+
CONECT 5 6 24
|
| 42 |
+
CONECT 6 7 7 8
|
| 43 |
+
CONECT 8 9 9 25
|
| 44 |
+
CONECT 9 26
|
| 45 |
+
CONECT 10 11 17 27
|
| 46 |
+
CONECT 11 12 13 28
|
| 47 |
+
CONECT 12 14 15 29
|
| 48 |
+
CONECT 13 16 16
|
| 49 |
+
CONECT 14 30
|
| 50 |
+
CONECT 15 17 18 31
|
| 51 |
+
CONECT 16 19 19
|
| 52 |
+
CONECT 18 20 32 33
|
| 53 |
+
CONECT 22 34
|
| 54 |
+
CONECT 23 35
|
| 55 |
+
END
|
6n55/6n55_ligand.mol2
ADDED
|
@@ -0,0 +1,77 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Aug 2 16:15:10 2021
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
6n55_ligand
|
| 7 |
+
30 31 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N1 107.4810 -51.0860 41.3010 N.am 1 UZ0 -0.1561
|
| 14 |
+
2 C2 106.5080 -51.9680 41.0130 C.2 1 UZ0 0.3329
|
| 15 |
+
3 O2 105.9050 -52.4540 41.9470 O.2 1 UZ0 -0.3815
|
| 16 |
+
4 N3 106.2020 -52.3110 39.7360 N.am 1 UZ0 -0.1865
|
| 17 |
+
5 C4 106.8920 -51.7570 38.7060 C.2 1 UZ0 0.1822
|
| 18 |
+
6 O4 106.6460 -52.0510 37.5440 O.2 1 UZ0 -0.4124
|
| 19 |
+
7 C5 107.9250 -50.8180 38.9740 C.2 1 UZ0 0.0062
|
| 20 |
+
8 C6 108.1890 -50.5030 40.2700 C.2 1 UZ0 0.0592
|
| 21 |
+
9 C1' 107.7510 -50.7370 42.7140 C.3 1 UZ0 0.2386
|
| 22 |
+
10 C2' 108.7460 -51.6900 43.4270 C.3 1 UZ0 0.3005
|
| 23 |
+
11 C3' 110.1580 -51.0860 43.3400 C.3 1 UZ0 0.1469
|
| 24 |
+
12 N3' 108.4410 -52.6670 44.4790 N.2 1 UZ0 0.1778
|
| 25 |
+
13 O3' 110.9280 -51.3830 44.5100 O.3 1 UZ0 -0.3834
|
| 26 |
+
14 C4' 109.7980 -49.5920 43.3180 C.3 1 UZ0 0.1164
|
| 27 |
+
15 N4' 107.4170 -53.1140 44.6690 N.1 1 UZ0 0.1298
|
| 28 |
+
16 O4' 108.4540 -49.4570 42.7700 O.3 1 UZ0 -0.3344
|
| 29 |
+
17 C5' 110.8700 -48.8300 42.5160 C.3 1 UZ0 0.0731
|
| 30 |
+
18 N5' 106.4120 -53.5860 44.9170 N.1 1 UZ0 0.2334
|
| 31 |
+
19 O5' 111.0960 -47.5430 43.1160 O.3 1 UZ0 -0.3924
|
| 32 |
+
20 H1 105.4713 -52.9691 39.5543 H 1 UZ0 0.2259
|
| 33 |
+
21 H2 108.4903 -50.3627 38.1622 H 1 UZ0 0.0258
|
| 34 |
+
22 H3 108.9708 -49.7799 40.4978 H 1 UZ0 0.1178
|
| 35 |
+
23 H4 106.7982 -50.6970 43.2623 H 1 UZ0 0.1029
|
| 36 |
+
24 H5 108.8299 -52.4328 42.6201 H 1 UZ0 0.1082
|
| 37 |
+
25 H6 110.6959 -51.4070 42.4358 H 1 UZ0 0.0678
|
| 38 |
+
26 H7 111.0083 -52.3249 44.6042 H 1 UZ0 0.2101
|
| 39 |
+
27 H8 109.7950 -49.2023 44.3466 H 1 UZ0 0.0648
|
| 40 |
+
28 H9 110.5257 -48.6956 41.4800 H 1 UZ0 0.0584
|
| 41 |
+
29 H10 111.8076 -49.4052 42.5192 H 1 UZ0 0.0584
|
| 42 |
+
30 H11 111.3935 -47.6598 44.0106 H 1 UZ0 0.2095
|
| 43 |
+
@<TRIPOS>BOND
|
| 44 |
+
1 1 2 am
|
| 45 |
+
2 1 8 1
|
| 46 |
+
3 1 9 1
|
| 47 |
+
4 2 3 2
|
| 48 |
+
5 2 4 am
|
| 49 |
+
6 4 5 am
|
| 50 |
+
7 5 6 2
|
| 51 |
+
8 5 7 1
|
| 52 |
+
9 7 8 2
|
| 53 |
+
10 9 10 1
|
| 54 |
+
11 9 16 1
|
| 55 |
+
12 10 11 1
|
| 56 |
+
13 10 12 1
|
| 57 |
+
14 11 13 1
|
| 58 |
+
15 11 14 1
|
| 59 |
+
16 12 15 2
|
| 60 |
+
17 14 16 1
|
| 61 |
+
18 14 17 1
|
| 62 |
+
19 15 18 3
|
| 63 |
+
20 17 19 1
|
| 64 |
+
21 4 20 1
|
| 65 |
+
22 7 21 1
|
| 66 |
+
23 8 22 1
|
| 67 |
+
24 9 23 1
|
| 68 |
+
25 10 24 1
|
| 69 |
+
26 11 25 1
|
| 70 |
+
27 13 26 1
|
| 71 |
+
28 14 27 1
|
| 72 |
+
29 17 28 1
|
| 73 |
+
30 17 29 1
|
| 74 |
+
31 19 30 1
|
| 75 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 76 |
+
1 UZ0 1
|
| 77 |
+
|
6n55/6n55_ligand.sdf
ADDED
|
@@ -0,0 +1,67 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6n55_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
30 31 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
107.4810 -51.0860 41.3010 N 0 0 0 0 0
|
| 6 |
+
106.5080 -51.9680 41.0130 C 0 0 0 0 0
|
| 7 |
+
105.9050 -52.4540 41.9470 O 0 0 0 0 0
|
| 8 |
+
106.2020 -52.3110 39.7360 N 0 0 0 0 0
|
| 9 |
+
106.8920 -51.7570 38.7060 C 0 0 0 0 0
|
| 10 |
+
106.6460 -52.0510 37.5440 O 0 0 0 0 0
|
| 11 |
+
107.9250 -50.8180 38.9740 C 0 0 0 0 0
|
| 12 |
+
108.1890 -50.5030 40.2700 C 0 0 0 0 0
|
| 13 |
+
107.7510 -50.7370 42.7140 C 0 0 0 0 0
|
| 14 |
+
108.7460 -51.6900 43.4270 C 0 0 0 0 0
|
| 15 |
+
110.1580 -51.0860 43.3400 C 0 0 0 0 0
|
| 16 |
+
108.4410 -52.6670 44.4790 N 0 0 0 0 0
|
| 17 |
+
110.9280 -51.3830 44.5100 O 0 0 0 0 0
|
| 18 |
+
109.7980 -49.5920 43.3180 C 0 0 0 0 0
|
| 19 |
+
107.4170 -53.1140 44.6690 N 0 0 0 0 0
|
| 20 |
+
108.4540 -49.4570 42.7700 O 0 0 0 0 0
|
| 21 |
+
110.8700 -48.8300 42.5160 C 0 0 0 0 0
|
| 22 |
+
106.4120 -53.5860 44.9170 N 0 0 0 0 0
|
| 23 |
+
111.0960 -47.5430 43.1160 O 0 0 0 0 0
|
| 24 |
+
105.4567 -52.9823 39.5507 H 0 0 0 0 0
|
| 25 |
+
108.4909 -50.3623 38.1615 H 0 0 0 0 0
|
| 26 |
+
108.9715 -49.7792 40.4980 H 0 0 0 0 0
|
| 27 |
+
106.7708 -50.7639 43.1901 H 0 0 0 0 0
|
| 28 |
+
108.5595 -52.6159 42.8829 H 0 0 0 0 0
|
| 29 |
+
110.7559 -51.4480 42.5036 H 0 0 0 0 0
|
| 30 |
+
111.8011 -50.9932 44.4245 H 0 0 0 0 0
|
| 31 |
+
109.7888 -49.1562 44.3171 H 0 0 0 0 0
|
| 32 |
+
110.5281 -48.6965 41.4897 H 0 0 0 0 0
|
| 33 |
+
111.7991 -49.4000 42.5200 H 0 0 0 0 0
|
| 34 |
+
111.7643 -47.0703 42.6145 H 0 0 0 0 0
|
| 35 |
+
1 2 1 0 0 0
|
| 36 |
+
1 8 1 0 0 0
|
| 37 |
+
1 9 1 0 0 0
|
| 38 |
+
2 3 2 0 0 0
|
| 39 |
+
2 4 1 0 0 0
|
| 40 |
+
4 5 1 0 0 0
|
| 41 |
+
5 6 2 0 0 0
|
| 42 |
+
5 7 1 0 0 0
|
| 43 |
+
7 8 2 0 0 0
|
| 44 |
+
9 10 1 0 0 0
|
| 45 |
+
9 16 1 0 0 0
|
| 46 |
+
10 11 1 0 0 0
|
| 47 |
+
10 12 1 0 0 0
|
| 48 |
+
11 13 1 0 0 0
|
| 49 |
+
11 14 1 0 0 0
|
| 50 |
+
12 15 2 0 0 0
|
| 51 |
+
14 16 1 0 0 0
|
| 52 |
+
14 17 1 0 0 0
|
| 53 |
+
15 18 3 0 0 0
|
| 54 |
+
17 19 1 0 0 0
|
| 55 |
+
4 20 1 0 0 0
|
| 56 |
+
7 21 1 0 0 0
|
| 57 |
+
8 22 1 0 0 0
|
| 58 |
+
9 23 1 0 0 0
|
| 59 |
+
10 24 1 0 0 0
|
| 60 |
+
11 25 1 0 0 0
|
| 61 |
+
13 26 1 0 0 0
|
| 62 |
+
14 27 1 0 0 0
|
| 63 |
+
17 28 1 0 0 0
|
| 64 |
+
17 29 1 0 0 0
|
| 65 |
+
19 30 1 0 0 0
|
| 66 |
+
M END
|
| 67 |
+
$$$$
|
6n55/6n55_protein_alphafold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6n55/6n55_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6n55/6n55_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6n55/6n55_rdkit_ligand.pdb
ADDED
|
@@ -0,0 +1,47 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
COMPND 6n55_ligand
|
| 2 |
+
HETATM 1 N1 UNL 1 1.444 -0.436 0.115 1.00 0.00 N
|
| 3 |
+
HETATM 2 C1 UNL 1 1.809 -1.712 0.273 1.00 0.00 C
|
| 4 |
+
HETATM 3 O1 UNL 1 0.959 -2.601 0.627 1.00 0.00 O
|
| 5 |
+
HETATM 4 N2 UNL 1 3.065 -2.152 0.079 1.00 0.00 N
|
| 6 |
+
HETATM 5 C2 UNL 1 3.999 -1.264 -0.293 1.00 0.00 C
|
| 7 |
+
HETATM 6 O2 UNL 1 5.184 -1.675 -0.476 1.00 0.00 O
|
| 8 |
+
HETATM 7 C3 UNL 1 3.662 0.054 -0.465 1.00 0.00 C
|
| 9 |
+
HETATM 8 C4 UNL 1 2.361 0.460 -0.255 1.00 0.00 C
|
| 10 |
+
HETATM 9 C5 UNL 1 0.099 -0.065 0.341 1.00 0.00 C
|
| 11 |
+
HETATM 10 C6 UNL 1 -0.284 1.278 -0.220 1.00 0.00 C
|
| 12 |
+
HETATM 11 C7 UNL 1 -1.780 1.097 -0.467 1.00 0.00 C
|
| 13 |
+
HETATM 12 N3 UNL 1 -0.119 2.263 0.818 1.00 0.00 N
|
| 14 |
+
HETATM 13 O3 UNL 1 -2.521 1.996 0.293 1.00 0.00 O
|
| 15 |
+
HETATM 14 C8 UNL 1 -2.014 -0.279 0.085 1.00 0.00 C
|
| 16 |
+
HETATM 15 N4 UNL 1 -0.030 3.477 0.602 1.00 0.00 N1+
|
| 17 |
+
HETATM 16 O4 UNL 1 -0.834 -0.935 -0.266 1.00 0.00 O
|
| 18 |
+
HETATM 17 C9 UNL 1 -3.233 -0.945 -0.485 1.00 0.00 C
|
| 19 |
+
HETATM 18 N5 UNL 1 0.472 4.586 0.457 1.00 0.00 N1-
|
| 20 |
+
HETATM 19 O5 UNL 1 -3.296 -2.251 -0.004 1.00 0.00 O
|
| 21 |
+
HETATM 20 H1 UNL 1 3.295 -3.169 0.219 1.00 0.00 H
|
| 22 |
+
HETATM 21 H2 UNL 1 4.432 0.757 -0.766 1.00 0.00 H
|
| 23 |
+
HETATM 22 H3 UNL 1 2.153 1.511 -0.406 1.00 0.00 H
|
| 24 |
+
HETATM 23 H4 UNL 1 -0.146 -0.093 1.431 1.00 0.00 H
|
| 25 |
+
HETATM 24 H5 UNL 1 0.248 1.528 -1.152 1.00 0.00 H
|
| 26 |
+
HETATM 25 H6 UNL 1 -2.020 1.149 -1.538 1.00 0.00 H
|
| 27 |
+
HETATM 26 H7 UNL 1 -3.215 1.537 0.855 1.00 0.00 H
|
| 28 |
+
HETATM 27 H8 UNL 1 -2.036 -0.209 1.183 1.00 0.00 H
|
| 29 |
+
HETATM 28 H9 UNL 1 -4.119 -0.417 -0.042 1.00 0.00 H
|
| 30 |
+
HETATM 29 H10 UNL 1 -3.310 -0.863 -1.572 1.00 0.00 H
|
| 31 |
+
HETATM 30 H11 UNL 1 -4.225 -2.627 -0.045 1.00 0.00 H
|
| 32 |
+
CONECT 1 2 8 9
|
| 33 |
+
CONECT 2 3 3 4
|
| 34 |
+
CONECT 4 5 20
|
| 35 |
+
CONECT 5 6 6 7
|
| 36 |
+
CONECT 7 8 8 21
|
| 37 |
+
CONECT 8 22
|
| 38 |
+
CONECT 9 10 16 23
|
| 39 |
+
CONECT 10 11 12 24
|
| 40 |
+
CONECT 11 13 14 25
|
| 41 |
+
CONECT 12 15 15
|
| 42 |
+
CONECT 13 26
|
| 43 |
+
CONECT 14 16 17 27
|
| 44 |
+
CONECT 15 18 18
|
| 45 |
+
CONECT 17 19 28 29
|
| 46 |
+
CONECT 19 30
|
| 47 |
+
END
|
6n8x/6n8x_ligand.mol2
ADDED
|
@@ -0,0 +1,122 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Aug 2 16:15:14 2021
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
6n8x_ligand
|
| 7 |
+
52 54 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C4 0.7640 10.2800 221.1870 C.ar 1 KFY 0.1543
|
| 14 |
+
2 C5 -0.0520 10.9900 220.3700 C.ar 1 KFY 0.0921
|
| 15 |
+
3 C6 -1.3670 11.1150 220.7120 C.ar 1 KFY 0.1251
|
| 16 |
+
4 C8 1.9420 10.9640 219.5410 C.2 1 KFY 0.1361
|
| 17 |
+
5 N1 -1.8090 10.5840 221.8510 N.ar 1 KFY -0.2729
|
| 18 |
+
6 N3 0.3520 9.7170 222.3340 N.ar 1 KFY -0.2744
|
| 19 |
+
7 CAA 4.9290 6.6450 219.2630 C.3 1 KFY -0.0652
|
| 20 |
+
8 CAF 4.7150 7.9840 219.9760 C.3 1 KFY -0.0535
|
| 21 |
+
9 CAG 3.3330 8.2260 220.5570 C.3 1 KFY -0.0259
|
| 22 |
+
10 CAK 3.1530 9.5750 221.2820 C.3 1 KFY 0.0604
|
| 23 |
+
11 N9 1.9880 10.2620 220.6640 N.pl3 1 KFY -0.2160
|
| 24 |
+
12 C2 -0.9730 9.8770 222.6940 C.ar 1 KFY 0.0509
|
| 25 |
+
13 N6 -2.2240 11.7870 219.9290 N.pl3 1 KFY -0.3168
|
| 26 |
+
14 N7 0.7030 11.4150 219.3310 N.2 1 KFY -0.3061
|
| 27 |
+
15 CAL 3.1400 11.1890 218.6070 C.3 1 KFY 0.0534
|
| 28 |
+
16 CAS 4.2820 11.8080 219.2310 C.ar 1 KFY -0.0506
|
| 29 |
+
17 CAJ 5.5510 11.2850 218.9710 C.ar 1 KFY -0.0477
|
| 30 |
+
18 CAI 4.1560 12.9280 220.0730 C.ar 1 KFY -0.0477
|
| 31 |
+
19 CAU 5.3000 13.5070 220.6400 C.ar 1 KFY 0.1054
|
| 32 |
+
20 OAP 5.2600 14.5850 221.4790 O.3 1 KFY -0.3296
|
| 33 |
+
21 CAB 4.0470 15.3260 221.4410 C.3 1 KFY 0.0563
|
| 34 |
+
22 CAX 6.5520 12.9720 220.3620 C.ar 1 KFY 0.1399
|
| 35 |
+
23 OAR 7.7140 13.4810 220.9150 O.3 1 KFY -0.3338
|
| 36 |
+
24 CAD 7.9780 14.8440 220.5790 C.3 1 KFY 0.0527
|
| 37 |
+
25 CAV 6.6800 11.8680 219.5430 C.ar 1 KFY 0.1054
|
| 38 |
+
26 OAQ 7.9620 11.4270 219.3420 O.3 1 KFY -0.3296
|
| 39 |
+
27 CAC 8.0760 10.3550 218.3860 C.3 1 KFY 0.0563
|
| 40 |
+
28 H1 5.9620 6.5898 218.8889 H 1 KFY 0.0230
|
| 41 |
+
29 H2 4.2285 6.5630 218.4189 H 1 KFY 0.0230
|
| 42 |
+
30 H3 4.7503 5.8208 219.9692 H 1 KFY 0.0230
|
| 43 |
+
31 H4 4.9182 8.7857 219.2507 H 1 KFY 0.0263
|
| 44 |
+
32 H5 5.4400 8.0435 220.8011 H 1 KFY 0.0263
|
| 45 |
+
33 H6 3.1208 7.4218 221.2769 H 1 KFY 0.0291
|
| 46 |
+
34 H7 2.6051 8.1825 219.7334 H 1 KFY 0.0291
|
| 47 |
+
35 H8 4.0578 10.1892 221.1629 H 1 KFY 0.0609
|
| 48 |
+
36 H9 2.9640 9.4041 222.3521 H 1 KFY 0.0609
|
| 49 |
+
37 H10 -1.3489 9.4561 223.6195 H 1 KFY 0.0978
|
| 50 |
+
38 H11 -3.2134 11.8716 220.2024 H 1 KFY 0.1811
|
| 51 |
+
39 H12 -1.8926 12.2184 219.0544 H 1 KFY 0.1811
|
| 52 |
+
40 H13 2.8118 11.8329 217.7777 H 1 KFY 0.0663
|
| 53 |
+
41 H14 3.4538 10.2120 218.2107 H 1 KFY 0.0663
|
| 54 |
+
42 H15 5.6578 10.4231 218.3223 H 1 KFY 0.0371
|
| 55 |
+
43 H16 3.1766 13.3424 220.2829 H 1 KFY 0.0371
|
| 56 |
+
44 H17 4.1098 16.1685 222.1455 H 1 KFY 0.0572
|
| 57 |
+
45 H18 3.2090 14.6724 221.7248 H 1 KFY 0.0572
|
| 58 |
+
46 H19 3.8838 15.7104 220.4234 H 1 KFY 0.0572
|
| 59 |
+
47 H20 8.9148 15.1648 221.0580 H 1 KFY 0.0565
|
| 60 |
+
48 H21 7.1501 15.4759 220.9330 H 1 KFY 0.0565
|
| 61 |
+
49 H22 8.0725 14.9409 219.4874 H 1 KFY 0.0565
|
| 62 |
+
50 H23 9.1320 10.0638 218.2859 H 1 KFY 0.0572
|
| 63 |
+
51 H24 7.6944 10.6913 217.4107 H 1 KFY 0.0572
|
| 64 |
+
52 H25 7.4887 9.4915 218.7316 H 1 KFY 0.0572
|
| 65 |
+
@<TRIPOS>BOND
|
| 66 |
+
1 1 2 ar
|
| 67 |
+
2 1 6 ar
|
| 68 |
+
3 11 1 1
|
| 69 |
+
4 2 3 ar
|
| 70 |
+
5 14 2 1
|
| 71 |
+
6 3 5 ar
|
| 72 |
+
7 3 13 1
|
| 73 |
+
8 11 4 1
|
| 74 |
+
9 4 14 2
|
| 75 |
+
10 4 15 1
|
| 76 |
+
11 12 5 ar
|
| 77 |
+
12 6 12 ar
|
| 78 |
+
13 8 7 1
|
| 79 |
+
14 9 8 1
|
| 80 |
+
15 10 9 1
|
| 81 |
+
16 10 11 1
|
| 82 |
+
17 15 16 1
|
| 83 |
+
18 16 17 ar
|
| 84 |
+
19 16 18 ar
|
| 85 |
+
20 17 25 ar
|
| 86 |
+
21 18 19 ar
|
| 87 |
+
22 19 20 1
|
| 88 |
+
23 19 22 ar
|
| 89 |
+
24 20 21 1
|
| 90 |
+
25 22 23 1
|
| 91 |
+
26 22 25 ar
|
| 92 |
+
27 23 24 1
|
| 93 |
+
28 25 26 1
|
| 94 |
+
29 26 27 1
|
| 95 |
+
30 7 28 1
|
| 96 |
+
31 7 29 1
|
| 97 |
+
32 7 30 1
|
| 98 |
+
33 8 31 1
|
| 99 |
+
34 8 32 1
|
| 100 |
+
35 9 33 1
|
| 101 |
+
36 9 34 1
|
| 102 |
+
37 10 35 1
|
| 103 |
+
38 10 36 1
|
| 104 |
+
39 12 37 1
|
| 105 |
+
40 13 38 1
|
| 106 |
+
41 13 39 1
|
| 107 |
+
42 15 40 1
|
| 108 |
+
43 15 41 1
|
| 109 |
+
44 17 42 1
|
| 110 |
+
45 18 43 1
|
| 111 |
+
46 21 44 1
|
| 112 |
+
47 21 45 1
|
| 113 |
+
48 21 46 1
|
| 114 |
+
49 24 47 1
|
| 115 |
+
50 24 48 1
|
| 116 |
+
51 24 49 1
|
| 117 |
+
52 27 50 1
|
| 118 |
+
53 27 51 1
|
| 119 |
+
54 27 52 1
|
| 120 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 121 |
+
1 KFY 1
|
| 122 |
+
|
6n8x/6n8x_ligand.sdf
ADDED
|
@@ -0,0 +1,112 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6n8x_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
52 54 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
0.7640 10.2800 221.1870 C 0 0 0 0 0
|
| 6 |
+
-0.0520 10.9900 220.3700 C 0 0 0 0 0
|
| 7 |
+
-1.3670 11.1150 220.7120 C 0 0 0 0 0
|
| 8 |
+
1.9420 10.9640 219.5410 C 0 0 0 0 0
|
| 9 |
+
-1.8090 10.5840 221.8510 N 0 0 0 0 0
|
| 10 |
+
0.3520 9.7170 222.3340 N 0 0 0 0 0
|
| 11 |
+
4.9290 6.6450 219.2630 C 0 0 0 0 0
|
| 12 |
+
4.7150 7.9840 219.9760 C 0 0 0 0 0
|
| 13 |
+
3.3330 8.2260 220.5570 C 0 0 0 0 0
|
| 14 |
+
3.1530 9.5750 221.2820 C 0 0 0 0 0
|
| 15 |
+
1.9880 10.2620 220.6640 N 0 0 0 0 0
|
| 16 |
+
-0.9730 9.8770 222.6940 C 0 0 0 0 0
|
| 17 |
+
-2.2240 11.7870 219.9290 N 0 0 0 0 0
|
| 18 |
+
0.7030 11.4150 219.3310 N 0 0 0 0 0
|
| 19 |
+
3.1400 11.1890 218.6070 C 0 0 0 0 0
|
| 20 |
+
4.2820 11.8080 219.2310 C 0 0 0 0 0
|
| 21 |
+
5.5510 11.2850 218.9710 C 0 0 0 0 0
|
| 22 |
+
4.1560 12.9280 220.0730 C 0 0 0 0 0
|
| 23 |
+
5.3000 13.5070 220.6400 C 0 0 0 0 0
|
| 24 |
+
5.2600 14.5850 221.4790 O 0 0 0 0 0
|
| 25 |
+
4.0470 15.3260 221.4410 C 0 0 0 0 0
|
| 26 |
+
6.5520 12.9720 220.3620 C 0 0 0 0 0
|
| 27 |
+
7.7140 13.4810 220.9150 O 0 0 0 0 0
|
| 28 |
+
7.9780 14.8440 220.5790 C 0 0 0 0 0
|
| 29 |
+
6.6800 11.8680 219.5430 C 0 0 0 0 0
|
| 30 |
+
7.9620 11.4270 219.3420 O 0 0 0 0 0
|
| 31 |
+
8.0760 10.3550 218.3860 C 0 0 0 0 0
|
| 32 |
+
4.7516 5.8292 219.9638 H 0 0 0 0 0
|
| 33 |
+
4.2343 6.5649 218.4269 H 0 0 0 0 0
|
| 34 |
+
5.9528 6.5915 218.8928 H 0 0 0 0 0
|
| 35 |
+
4.8658 8.7562 219.2216 H 0 0 0 0 0
|
| 36 |
+
5.4040 7.9908 220.8206 H 0 0 0 0 0
|
| 37 |
+
3.1648 7.4464 221.3000 H 0 0 0 0 0
|
| 38 |
+
2.6365 8.2258 219.7186 H 0 0 0 0 0
|
| 39 |
+
4.0515 10.1841 221.1829 H 0 0 0 0 0
|
| 40 |
+
2.9812 9.4159 222.3466 H 0 0 0 0 0
|
| 41 |
+
-1.3510 9.4537 223.6246 H 0 0 0 0 0
|
| 42 |
+
-1.8959 12.2142 219.0628 H 0 0 0 0 0
|
| 43 |
+
-3.2038 11.8708 220.1997 H 0 0 0 0 0
|
| 44 |
+
2.8053 11.8628 217.8183 H 0 0 0 0 0
|
| 45 |
+
3.4613 10.2067 218.2607 H 0 0 0 0 0
|
| 46 |
+
5.6583 10.4183 218.3188 H 0 0 0 0 0
|
| 47 |
+
3.1711 13.3447 220.2841 H 0 0 0 0 0
|
| 48 |
+
3.8865 15.7063 220.4322 H 0 0 0 0 0
|
| 49 |
+
3.2175 14.6773 221.7224 H 0 0 0 0 0
|
| 50 |
+
4.1105 16.1604 222.1394 H 0 0 0 0 0
|
| 51 |
+
8.0713 14.9387 219.4971 H 0 0 0 0 0
|
| 52 |
+
7.1570 15.4690 220.9302 H 0 0 0 0 0
|
| 53 |
+
8.9064 15.1607 221.0541 H 0 0 0 0 0
|
| 54 |
+
7.4937 9.5000 218.7296 H 0 0 0 0 0
|
| 55 |
+
7.6975 10.6895 217.4201 H 0 0 0 0 0
|
| 56 |
+
9.1228 10.0674 218.2877 H 0 0 0 0 0
|
| 57 |
+
1 2 4 0 0 0
|
| 58 |
+
1 6 4 0 0 0
|
| 59 |
+
11 1 4 0 0 0
|
| 60 |
+
2 3 4 0 0 0
|
| 61 |
+
14 2 4 0 0 0
|
| 62 |
+
3 5 4 0 0 0
|
| 63 |
+
3 13 1 0 0 0
|
| 64 |
+
11 4 4 0 0 0
|
| 65 |
+
4 14 4 0 0 0
|
| 66 |
+
4 15 1 0 0 0
|
| 67 |
+
12 5 4 0 0 0
|
| 68 |
+
6 12 4 0 0 0
|
| 69 |
+
8 7 1 0 0 0
|
| 70 |
+
9 8 1 0 0 0
|
| 71 |
+
10 9 1 0 0 0
|
| 72 |
+
10 11 1 0 0 0
|
| 73 |
+
15 16 1 0 0 0
|
| 74 |
+
16 17 4 0 0 0
|
| 75 |
+
16 18 4 0 0 0
|
| 76 |
+
17 25 4 0 0 0
|
| 77 |
+
18 19 4 0 0 0
|
| 78 |
+
19 20 1 0 0 0
|
| 79 |
+
19 22 4 0 0 0
|
| 80 |
+
20 21 1 0 0 0
|
| 81 |
+
22 23 1 0 0 0
|
| 82 |
+
22 25 4 0 0 0
|
| 83 |
+
23 24 1 0 0 0
|
| 84 |
+
25 26 1 0 0 0
|
| 85 |
+
26 27 1 0 0 0
|
| 86 |
+
7 28 1 0 0 0
|
| 87 |
+
7 29 1 0 0 0
|
| 88 |
+
7 30 1 0 0 0
|
| 89 |
+
8 31 1 0 0 0
|
| 90 |
+
8 32 1 0 0 0
|
| 91 |
+
9 33 1 0 0 0
|
| 92 |
+
9 34 1 0 0 0
|
| 93 |
+
10 35 1 0 0 0
|
| 94 |
+
10 36 1 0 0 0
|
| 95 |
+
12 37 1 0 0 0
|
| 96 |
+
13 38 1 0 0 0
|
| 97 |
+
13 39 1 0 0 0
|
| 98 |
+
15 40 1 0 0 0
|
| 99 |
+
15 41 1 0 0 0
|
| 100 |
+
17 42 1 0 0 0
|
| 101 |
+
18 43 1 0 0 0
|
| 102 |
+
21 44 1 0 0 0
|
| 103 |
+
21 45 1 0 0 0
|
| 104 |
+
21 46 1 0 0 0
|
| 105 |
+
24 47 1 0 0 0
|
| 106 |
+
24 48 1 0 0 0
|
| 107 |
+
24 49 1 0 0 0
|
| 108 |
+
27 50 1 0 0 0
|
| 109 |
+
27 51 1 0 0 0
|
| 110 |
+
27 52 1 0 0 0
|
| 111 |
+
M END
|
| 112 |
+
$$$$
|
6n8x/6n8x_protein_alphafold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6n8x/6n8x_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6n8x/6n8x_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6n8x/6n8x_rdkit_ligand.pdb
ADDED
|
@@ -0,0 +1,79 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
COMPND 6n8x_ligand
|
| 2 |
+
HETATM 1 C1 UNL 1 -2.526 1.395 0.323 1.00 0.00 C
|
| 3 |
+
HETATM 2 C2 UNL 1 -2.132 2.050 -0.821 1.00 0.00 C
|
| 4 |
+
HETATM 3 C3 UNL 1 -2.619 3.300 -1.155 1.00 0.00 C
|
| 5 |
+
HETATM 4 C4 UNL 1 -1.120 0.103 -0.681 1.00 0.00 C
|
| 6 |
+
HETATM 5 N1 UNL 1 -3.499 3.852 -0.308 1.00 0.00 N
|
| 7 |
+
HETATM 6 N2 UNL 1 -3.415 2.023 1.117 1.00 0.00 N
|
| 8 |
+
HETATM 7 C5 UNL 1 -4.427 -3.422 0.083 1.00 0.00 C
|
| 9 |
+
HETATM 8 C6 UNL 1 -3.173 -2.549 0.101 1.00 0.00 C
|
| 10 |
+
HETATM 9 C7 UNL 1 -3.237 -1.669 1.302 1.00 0.00 C
|
| 11 |
+
HETATM 10 C8 UNL 1 -2.083 -0.731 1.483 1.00 0.00 C
|
| 12 |
+
HETATM 11 N3 UNL 1 -1.897 0.204 0.392 1.00 0.00 N
|
| 13 |
+
HETATM 12 C9 UNL 1 -3.905 3.237 0.820 1.00 0.00 C
|
| 14 |
+
HETATM 13 N4 UNL 1 -2.171 3.914 -2.346 1.00 0.00 N
|
| 15 |
+
HETATM 14 N5 UNL 1 -1.265 1.235 -1.425 1.00 0.00 N
|
| 16 |
+
HETATM 15 C10 UNL 1 -0.208 -0.972 -1.079 1.00 0.00 C
|
| 17 |
+
HETATM 16 C11 UNL 1 1.214 -0.675 -0.668 1.00 0.00 C
|
| 18 |
+
HETATM 17 C12 UNL 1 1.726 -1.115 0.532 1.00 0.00 C
|
| 19 |
+
HETATM 18 C13 UNL 1 2.059 0.055 -1.484 1.00 0.00 C
|
| 20 |
+
HETATM 19 C14 UNL 1 3.352 0.352 -1.156 1.00 0.00 C
|
| 21 |
+
HETATM 20 O1 UNL 1 4.193 1.087 -1.984 1.00 0.00 O
|
| 22 |
+
HETATM 21 C15 UNL 1 3.661 1.536 -3.217 1.00 0.00 C
|
| 23 |
+
HETATM 22 C16 UNL 1 3.826 -0.112 0.065 1.00 0.00 C
|
| 24 |
+
HETATM 23 O2 UNL 1 5.122 0.162 0.439 1.00 0.00 O
|
| 25 |
+
HETATM 24 C17 UNL 1 5.508 1.304 1.166 1.00 0.00 C
|
| 26 |
+
HETATM 25 C18 UNL 1 3.027 -0.851 0.930 1.00 0.00 C
|
| 27 |
+
HETATM 26 O3 UNL 1 3.554 -1.289 2.138 1.00 0.00 O
|
| 28 |
+
HETATM 27 C19 UNL 1 2.689 -2.037 2.973 1.00 0.00 C
|
| 29 |
+
HETATM 28 H1 UNL 1 -4.262 -4.285 0.759 1.00 0.00 H
|
| 30 |
+
HETATM 29 H2 UNL 1 -5.246 -2.805 0.496 1.00 0.00 H
|
| 31 |
+
HETATM 30 H3 UNL 1 -4.689 -3.760 -0.922 1.00 0.00 H
|
| 32 |
+
HETATM 31 H4 UNL 1 -3.131 -2.006 -0.845 1.00 0.00 H
|
| 33 |
+
HETATM 32 H5 UNL 1 -2.322 -3.263 0.125 1.00 0.00 H
|
| 34 |
+
HETATM 33 H6 UNL 1 -3.268 -2.311 2.220 1.00 0.00 H
|
| 35 |
+
HETATM 34 H7 UNL 1 -4.216 -1.134 1.289 1.00 0.00 H
|
| 36 |
+
HETATM 35 H8 UNL 1 -2.269 -0.193 2.451 1.00 0.00 H
|
| 37 |
+
HETATM 36 H9 UNL 1 -1.182 -1.341 1.656 1.00 0.00 H
|
| 38 |
+
HETATM 37 H10 UNL 1 -4.631 3.738 1.480 1.00 0.00 H
|
| 39 |
+
HETATM 38 H11 UNL 1 -1.311 4.484 -2.433 1.00 0.00 H
|
| 40 |
+
HETATM 39 H12 UNL 1 -2.747 3.786 -3.206 1.00 0.00 H
|
| 41 |
+
HETATM 40 H13 UNL 1 -0.221 -1.055 -2.200 1.00 0.00 H
|
| 42 |
+
HETATM 41 H14 UNL 1 -0.499 -1.978 -0.722 1.00 0.00 H
|
| 43 |
+
HETATM 42 H15 UNL 1 1.132 -1.692 1.224 1.00 0.00 H
|
| 44 |
+
HETATM 43 H16 UNL 1 1.641 0.393 -2.424 1.00 0.00 H
|
| 45 |
+
HETATM 44 H17 UNL 1 4.558 1.787 -3.856 1.00 0.00 H
|
| 46 |
+
HETATM 45 H18 UNL 1 3.140 0.728 -3.767 1.00 0.00 H
|
| 47 |
+
HETATM 46 H19 UNL 1 3.035 2.447 -3.100 1.00 0.00 H
|
| 48 |
+
HETATM 47 H20 UNL 1 6.313 0.982 1.881 1.00 0.00 H
|
| 49 |
+
HETATM 48 H21 UNL 1 5.966 2.085 0.522 1.00 0.00 H
|
| 50 |
+
HETATM 49 H22 UNL 1 4.668 1.728 1.744 1.00 0.00 H
|
| 51 |
+
HETATM 50 H23 UNL 1 2.346 -2.920 2.358 1.00 0.00 H
|
| 52 |
+
HETATM 51 H24 UNL 1 3.179 -2.354 3.904 1.00 0.00 H
|
| 53 |
+
HETATM 52 H25 UNL 1 1.762 -1.447 3.156 1.00 0.00 H
|
| 54 |
+
CONECT 1 2 6 6 11
|
| 55 |
+
CONECT 2 3 3 14
|
| 56 |
+
CONECT 3 5 13
|
| 57 |
+
CONECT 4 11 14 14 15
|
| 58 |
+
CONECT 5 12 12
|
| 59 |
+
CONECT 6 12
|
| 60 |
+
CONECT 7 8 28 29 30
|
| 61 |
+
CONECT 8 9 31 32
|
| 62 |
+
CONECT 9 10 33 34
|
| 63 |
+
CONECT 10 11 35 36
|
| 64 |
+
CONECT 12 37
|
| 65 |
+
CONECT 13 38 39
|
| 66 |
+
CONECT 15 16 40 41
|
| 67 |
+
CONECT 16 17 17 18
|
| 68 |
+
CONECT 17 25 42
|
| 69 |
+
CONECT 18 19 19 43
|
| 70 |
+
CONECT 19 20 22
|
| 71 |
+
CONECT 20 21
|
| 72 |
+
CONECT 21 44 45 46
|
| 73 |
+
CONECT 22 23 25 25
|
| 74 |
+
CONECT 23 24
|
| 75 |
+
CONECT 24 47 48 49
|
| 76 |
+
CONECT 25 26
|
| 77 |
+
CONECT 26 27
|
| 78 |
+
CONECT 27 50 51 52
|
| 79 |
+
END
|
6n92/6n92_ligand.mol2
ADDED
|
@@ -0,0 +1,198 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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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 Aug 2 16:10:59 2021
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
6n92_ligand
|
| 7 |
+
90 92 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N1 27.0310 21.9620 15.6450 N.ar 1 KFV -0.2698
|
| 14 |
+
2 C2 26.3970 22.9890 15.0370 C.ar 1 KFV 0.0533
|
| 15 |
+
3 N3 25.2140 23.5100 15.4440 N.ar 1 KFV -0.2714
|
| 16 |
+
4 C4 24.6480 22.9540 16.5170 C.ar 1 KFV 0.1613
|
| 17 |
+
5 C5 25.2720 21.8140 17.2340 C.ar 1 KFV 0.1045
|
| 18 |
+
6 C6 26.5220 21.3520 16.7390 C.ar 1 KFV 0.1298
|
| 19 |
+
7 N6 27.1480 20.3420 17.3800 N.pl3 1 KFV -0.3152
|
| 20 |
+
8 N7 24.4810 21.4340 18.2580 N.2 1 KFV -0.2958
|
| 21 |
+
9 C8 23.4080 22.3030 18.2280 C.2 1 KFV 0.1123
|
| 22 |
+
10 N9 23.5130 23.1630 17.1810 N.pl3 1 KFV -0.1919
|
| 23 |
+
11 C1' 22.5720 24.2650 16.7970 C.3 1 KFV 0.2013
|
| 24 |
+
12 C2' 21.2180 23.7360 16.4220 C.3 1 KFV 0.1432
|
| 25 |
+
13 O2' 21.1730 23.2500 15.0740 O.3 1 KFV -0.3832
|
| 26 |
+
14 C3' 20.4150 25.0160 16.6490 C.3 1 KFV 0.1487
|
| 27 |
+
15 O3' 20.4600 25.7710 15.4380 O.3 1 KFV -0.2674
|
| 28 |
+
16 C4' 21.1010 25.7170 17.8170 C.3 1 KFV 0.1235
|
| 29 |
+
17 O4' 22.4540 25.2240 17.8770 O.3 1 KFV -0.3360
|
| 30 |
+
18 C5' 20.4580 25.3220 19.1520 C.3 1 KFV 0.1131
|
| 31 |
+
19 O5' 20.1630 23.9290 18.9770 O.3 1 KFV -0.2476
|
| 32 |
+
20 O31 19.7240 27.2350 13.6660 O.co2 1 KFV -0.5537
|
| 33 |
+
21 P3 19.2530 26.8070 15.0130 P.3 1 KFV 0.2013
|
| 34 |
+
22 O32 18.0340 25.9320 15.0120 O.co2 1 KFV -0.5537
|
| 35 |
+
23 O33 19.3150 27.8990 16.0390 O.co2 1 KFV -0.5537
|
| 36 |
+
24 P1 18.9020 23.1740 19.5760 P.3 1 KFV 0.2972
|
| 37 |
+
25 O11 17.6640 23.9860 19.2310 O.co2 1 KFV -0.6127
|
| 38 |
+
26 O12 18.7190 21.7860 19.1330 O.co2 1 KFV -0.6127
|
| 39 |
+
27 O6 18.9770 23.2930 21.1870 O.3 1 KFV -0.1319
|
| 40 |
+
28 P2 18.4600 22.1850 22.2050 P.3 1 KFV 0.2971
|
| 41 |
+
29 O21 18.6340 22.9000 23.4930 O.co2 1 KFV -0.6127
|
| 42 |
+
30 O22 17.1010 21.6660 22.0680 O.co2 1 KFV -0.6127
|
| 43 |
+
31 O7 19.3880 20.8380 22.2230 O.3 1 KFV -0.2496
|
| 44 |
+
32 CPB 20.7840 21.0430 22.4130 C.3 1 KFV 0.0936
|
| 45 |
+
33 CPA 21.5290 19.7500 22.0620 C.3 1 KFV 0.0367
|
| 46 |
+
34 CP9 21.1780 18.7130 23.1160 C.3 1 KFV -0.0528
|
| 47 |
+
35 CP8 23.0470 19.9630 22.1720 C.3 1 KFV -0.0528
|
| 48 |
+
36 CP7 21.1300 19.3850 20.6010 C.3 1 KFV 0.1510
|
| 49 |
+
37 OP3 21.2500 20.5220 19.7700 O.3 1 KFV -0.3708
|
| 50 |
+
38 CP6 21.9780 18.3080 20.0370 C.2 1 KFV 0.2057
|
| 51 |
+
39 OP2 21.8030 17.1310 20.3700 O.2 1 KFV -0.3942
|
| 52 |
+
40 NP2 22.9460 18.7350 19.2650 N.am 1 KFV -0.2826
|
| 53 |
+
41 CP5 23.8770 17.8050 18.6500 C.3 1 KFV 0.0477
|
| 54 |
+
42 CP4 24.9380 17.3630 19.6240 C.3 1 KFV 0.0574
|
| 55 |
+
43 CP3 25.8610 16.4000 18.9220 C.2 1 KFV 0.1779
|
| 56 |
+
44 OP1 25.4180 15.2880 18.6320 O.2 1 KFV -0.3970
|
| 57 |
+
45 NP1 27.1090 16.8210 18.6500 N.am 1 KFV -0.2860
|
| 58 |
+
46 CP2 28.0720 15.9870 18.0060 C.3 1 KFV 0.0422
|
| 59 |
+
47 CP1 28.7530 16.6910 16.8450 C.3 1 KFV 0.0336
|
| 60 |
+
48 S 29.7260 15.4450 16.0030 S.3 1 KFV -0.0453
|
| 61 |
+
49 CS1 31.1500 15.3690 16.9260 C.2 1 KFV 0.2022
|
| 62 |
+
50 OS1 31.2500 16.0690 17.9370 O.2 1 KFV -0.3761
|
| 63 |
+
51 CS2 32.2440 14.5740 16.3470 C.3 1 KFV 0.2558
|
| 64 |
+
52 CS3 33.6600 14.7410 16.8670 C.3 1 KFV -0.0121
|
| 65 |
+
53 NS4 32.0060 13.7460 15.3700 N.2 1 KFV 0.3127
|
| 66 |
+
54 OS4 32.8780 13.0120 14.9760 O.2 1 KFV 0.1891
|
| 67 |
+
55 OS5 30.8990 13.6270 14.8930 O.2 1 KFV 0.1891
|
| 68 |
+
56 H1 26.8671 23.4262 14.1635 H 1 KFV 0.0996
|
| 69 |
+
57 H2 26.7153 19.9121 18.2100 H 1 KFV 0.1820
|
| 70 |
+
58 H3 28.0583 20.0014 17.0390 H 1 KFV 0.1820
|
| 71 |
+
59 H4 22.5891 22.2995 18.9458 H 1 KFV 0.1349
|
| 72 |
+
60 H5 22.9911 24.7807 15.9204 H 1 KFV 0.0996
|
| 73 |
+
61 H6 20.8923 22.9315 17.0978 H 1 KFV 0.0680
|
| 74 |
+
62 H7 21.3875 23.9567 14.4764 H 1 KFV 0.2101
|
| 75 |
+
63 H8 19.3694 24.7904 16.9054 H 1 KFV 0.0704
|
| 76 |
+
64 H9 21.0744 26.8080 17.6793 H 1 KFV 0.0654
|
| 77 |
+
65 H10 19.5395 25.8995 19.3331 H 1 KFV 0.0648
|
| 78 |
+
66 H11 21.1578 25.4747 19.9869 H 1 KFV 0.0648
|
| 79 |
+
67 H12 20.9787 21.3077 23.4628 H 1 KFV 0.0628
|
| 80 |
+
68 H13 21.1298 21.8573 21.7593 H 1 KFV 0.0628
|
| 81 |
+
69 H14 21.6990 17.7707 22.8910 H 1 KFV 0.0238
|
| 82 |
+
70 H15 20.0916 18.5408 23.1135 H 1 KFV 0.0238
|
| 83 |
+
71 H16 21.4894 19.0767 24.1063 H 1 KFV 0.0238
|
| 84 |
+
72 H17 23.3674 20.7087 21.4295 H 1 KFV 0.0238
|
| 85 |
+
73 H18 23.5654 19.0114 21.9832 H 1 KFV 0.0238
|
| 86 |
+
74 H19 23.2948 20.3215 23.1820 H 1 KFV 0.0238
|
| 87 |
+
75 H20 20.0835 19.0462 20.6018 H 1 KFV 0.0844
|
| 88 |
+
76 H21 20.6762 21.2083 20.0895 H 1 KFV 0.2133
|
| 89 |
+
77 H22 23.0456 19.7157 19.0965 H 1 KFV 0.1853
|
| 90 |
+
78 H23 24.3606 18.2970 17.7932 H 1 KFV 0.0545
|
| 91 |
+
79 H24 23.3221 16.9219 18.3005 H 1 KFV 0.0545
|
| 92 |
+
80 H25 24.4674 16.8652 20.4846 H 1 KFV 0.0522
|
| 93 |
+
81 H26 25.5086 18.2364 19.9726 H 1 KFV 0.0522
|
| 94 |
+
82 H27 27.3715 17.7508 18.9079 H 1 KFV 0.1851
|
| 95 |
+
83 H28 27.5651 15.0874 17.6270 H 1 KFV 0.0529
|
| 96 |
+
84 H29 28.8364 15.6950 18.7411 H 1 KFV 0.0529
|
| 97 |
+
85 H30 29.4042 17.4959 17.2166 H 1 KFV 0.0424
|
| 98 |
+
86 H31 28.0014 17.1133 16.1618 H 1 KFV 0.0424
|
| 99 |
+
87 H32 32.0602 13.7743 17.0796 H 1 KFV 0.0933
|
| 100 |
+
88 H33 33.6657 15.4758 17.6855 H 1 KFV 0.0282
|
| 101 |
+
89 H34 34.3103 15.0938 16.0530 H 1 KFV 0.0282
|
| 102 |
+
90 H35 34.0303 13.7745 17.2394 H 1 KFV 0.0282
|
| 103 |
+
@<TRIPOS>BOND
|
| 104 |
+
1 1 2 ar
|
| 105 |
+
2 1 6 ar
|
| 106 |
+
3 2 3 ar
|
| 107 |
+
4 3 4 ar
|
| 108 |
+
5 4 5 ar
|
| 109 |
+
6 4 10 1
|
| 110 |
+
7 5 6 ar
|
| 111 |
+
8 5 8 1
|
| 112 |
+
9 6 7 1
|
| 113 |
+
10 8 9 2
|
| 114 |
+
11 9 10 1
|
| 115 |
+
12 10 11 1
|
| 116 |
+
13 11 12 1
|
| 117 |
+
14 11 17 1
|
| 118 |
+
15 12 13 1
|
| 119 |
+
16 12 14 1
|
| 120 |
+
17 14 15 1
|
| 121 |
+
18 14 16 1
|
| 122 |
+
19 15 21 1
|
| 123 |
+
20 16 17 1
|
| 124 |
+
21 16 18 1
|
| 125 |
+
22 18 19 1
|
| 126 |
+
23 19 24 1
|
| 127 |
+
24 21 20 ar
|
| 128 |
+
25 21 22 ar
|
| 129 |
+
26 21 23 ar
|
| 130 |
+
27 24 25 ar
|
| 131 |
+
28 24 26 ar
|
| 132 |
+
29 24 27 1
|
| 133 |
+
30 27 28 1
|
| 134 |
+
31 28 29 ar
|
| 135 |
+
32 28 30 ar
|
| 136 |
+
33 28 31 1
|
| 137 |
+
34 31 32 1
|
| 138 |
+
35 32 33 1
|
| 139 |
+
36 33 34 1
|
| 140 |
+
37 33 35 1
|
| 141 |
+
38 33 36 1
|
| 142 |
+
39 36 37 1
|
| 143 |
+
40 36 38 1
|
| 144 |
+
41 38 39 2
|
| 145 |
+
42 38 40 am
|
| 146 |
+
43 40 41 1
|
| 147 |
+
44 41 42 1
|
| 148 |
+
45 42 43 1
|
| 149 |
+
46 43 44 2
|
| 150 |
+
47 43 45 am
|
| 151 |
+
48 45 46 1
|
| 152 |
+
49 46 47 1
|
| 153 |
+
50 47 48 1
|
| 154 |
+
51 48 49 1
|
| 155 |
+
52 49 50 2
|
| 156 |
+
53 49 51 1
|
| 157 |
+
54 51 52 1
|
| 158 |
+
55 51 53 1
|
| 159 |
+
56 53 54 2
|
| 160 |
+
57 53 55 2
|
| 161 |
+
58 2 56 1
|
| 162 |
+
59 7 57 1
|
| 163 |
+
60 7 58 1
|
| 164 |
+
61 9 59 1
|
| 165 |
+
62 11 60 1
|
| 166 |
+
63 12 61 1
|
| 167 |
+
64 13 62 1
|
| 168 |
+
65 14 63 1
|
| 169 |
+
66 16 64 1
|
| 170 |
+
67 18 65 1
|
| 171 |
+
68 18 66 1
|
| 172 |
+
69 32 67 1
|
| 173 |
+
70 32 68 1
|
| 174 |
+
71 34 69 1
|
| 175 |
+
72 34 70 1
|
| 176 |
+
73 34 71 1
|
| 177 |
+
74 35 72 1
|
| 178 |
+
75 35 73 1
|
| 179 |
+
76 35 74 1
|
| 180 |
+
77 36 75 1
|
| 181 |
+
78 37 76 1
|
| 182 |
+
79 40 77 1
|
| 183 |
+
80 41 78 1
|
| 184 |
+
81 41 79 1
|
| 185 |
+
82 42 80 1
|
| 186 |
+
83 42 81 1
|
| 187 |
+
84 45 82 1
|
| 188 |
+
85 46 83 1
|
| 189 |
+
86 46 84 1
|
| 190 |
+
87 47 85 1
|
| 191 |
+
88 47 86 1
|
| 192 |
+
89 51 87 1
|
| 193 |
+
90 52 88 1
|
| 194 |
+
91 52 89 1
|
| 195 |
+
92 52 90 1
|
| 196 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 197 |
+
1 KFV 1
|
| 198 |
+
|
6n92/6n92_ligand.sdf
ADDED
|
@@ -0,0 +1,196 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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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 |
+
6n92_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
94 96 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
27.0310 21.9620 15.6450 N 0 0 0 0 0
|
| 6 |
+
26.3970 22.9890 15.0370 C 0 0 0 0 0
|
| 7 |
+
25.2140 23.5100 15.4440 N 0 0 0 0 0
|
| 8 |
+
24.6480 22.9540 16.5170 C 0 0 0 0 0
|
| 9 |
+
25.2720 21.8140 17.2340 C 0 0 0 0 0
|
| 10 |
+
26.5220 21.3520 16.7390 C 0 0 0 0 0
|
| 11 |
+
27.1480 20.3420 17.3800 N 0 0 0 0 0
|
| 12 |
+
24.4810 21.4340 18.2580 N 0 0 0 0 0
|
| 13 |
+
23.4080 22.3030 18.2280 C 0 0 0 0 0
|
| 14 |
+
23.5130 23.1630 17.1810 N 0 0 0 0 0
|
| 15 |
+
22.5720 24.2650 16.7970 C 0 0 0 0 0
|
| 16 |
+
21.2180 23.7360 16.4220 C 0 0 0 0 0
|
| 17 |
+
21.1730 23.2500 15.0740 O 0 0 0 0 0
|
| 18 |
+
20.4150 25.0160 16.6490 C 0 0 0 0 0
|
| 19 |
+
20.4600 25.7710 15.4380 O 0 0 0 0 0
|
| 20 |
+
21.1010 25.7170 17.8170 C 0 0 0 0 0
|
| 21 |
+
22.4540 25.2240 17.8770 O 0 0 0 0 0
|
| 22 |
+
20.4580 25.3220 19.1520 C 0 0 0 0 0
|
| 23 |
+
20.1630 23.9290 18.9770 O 0 0 0 0 0
|
| 24 |
+
19.7240 27.2350 13.6660 O 0 0 0 0 0
|
| 25 |
+
19.2530 26.8070 15.0130 P 0 0 0 0 0
|
| 26 |
+
18.0340 25.9320 15.0120 O 0 0 0 0 0
|
| 27 |
+
19.3150 27.8990 16.0390 O 0 0 0 0 0
|
| 28 |
+
18.9020 23.1740 19.5760 P 0 0 0 0 0
|
| 29 |
+
17.6640 23.9860 19.2310 O 0 0 0 0 0
|
| 30 |
+
18.7190 21.7860 19.1330 O 0 0 0 0 0
|
| 31 |
+
18.9770 23.2930 21.1870 O 0 0 0 0 0
|
| 32 |
+
18.4600 22.1850 22.2050 P 0 0 0 0 0
|
| 33 |
+
18.6340 22.9000 23.4930 O 0 0 0 0 0
|
| 34 |
+
17.1010 21.6660 22.0680 O 0 0 0 0 0
|
| 35 |
+
19.3880 20.8380 22.2230 O 0 0 0 0 0
|
| 36 |
+
20.7840 21.0430 22.4130 C 0 0 0 0 0
|
| 37 |
+
21.5290 19.7500 22.0620 C 0 0 0 0 0
|
| 38 |
+
21.1780 18.7130 23.1160 C 0 0 0 0 0
|
| 39 |
+
23.0470 19.9630 22.1720 C 0 0 0 0 0
|
| 40 |
+
21.1300 19.3850 20.6010 C 0 0 0 0 0
|
| 41 |
+
21.2500 20.5220 19.7700 O 0 0 0 0 0
|
| 42 |
+
21.9780 18.3080 20.0370 C 0 0 0 0 0
|
| 43 |
+
21.8030 17.1310 20.3700 O 0 0 0 0 0
|
| 44 |
+
22.9460 18.7350 19.2650 N 0 0 0 0 0
|
| 45 |
+
23.8770 17.8050 18.6500 C 0 0 0 0 0
|
| 46 |
+
24.9380 17.3630 19.6240 C 0 0 0 0 0
|
| 47 |
+
25.8610 16.4000 18.9220 C 0 0 0 0 0
|
| 48 |
+
25.4180 15.2880 18.6320 O 0 0 0 0 0
|
| 49 |
+
27.1090 16.8210 18.6500 N 0 0 0 0 0
|
| 50 |
+
28.0720 15.9870 18.0060 C 0 0 0 0 0
|
| 51 |
+
28.7530 16.6910 16.8450 C 0 0 0 0 0
|
| 52 |
+
29.7260 15.4450 16.0030 S 0 0 0 0 0
|
| 53 |
+
31.1500 15.3690 16.9260 C 0 0 0 0 0
|
| 54 |
+
31.2500 16.0690 17.9370 O 0 0 0 0 0
|
| 55 |
+
32.2440 14.5740 16.3470 C 0 0 0 0 0
|
| 56 |
+
33.6600 14.7410 16.8670 C 0 0 0 0 0
|
| 57 |
+
32.0060 13.7460 15.3700 N 0 0 0 0 0
|
| 58 |
+
32.8780 13.0120 14.9760 O 0 0 0 0 0
|
| 59 |
+
30.8990 13.6270 14.8930 O 0 0 0 0 0
|
| 60 |
+
26.8697 23.4286 14.1587 H 0 0 0 0 0
|
| 61 |
+
28.0495 20.0047 17.0424 H 0 0 0 0 0
|
| 62 |
+
26.7195 19.9163 18.2019 H 0 0 0 0 0
|
| 63 |
+
22.5883 22.2995 18.9465 H 0 0 0 0 0
|
| 64 |
+
22.9870 24.7617 15.9200 H 0 0 0 0 0
|
| 65 |
+
20.8653 22.8660 16.9760 H 0 0 0 0 0
|
| 66 |
+
20.2908 22.9237 14.8820 H 0 0 0 0 0
|
| 67 |
+
19.3637 24.8586 16.8901 H 0 0 0 0 0
|
| 68 |
+
21.0301 26.7945 17.6681 H 0 0 0 0 0
|
| 69 |
+
19.5714 25.9130 19.3818 H 0 0 0 0 0
|
| 70 |
+
21.1117 25.5086 20.0040 H 0 0 0 0 0
|
| 71 |
+
17.8030 25.7059 15.9160 H 0 0 0 0 0
|
| 72 |
+
19.0002 27.5632 16.8815 H 0 0 0 0 0
|
| 73 |
+
17.7862 24.8928 19.5216 H 0 0 0 0 0
|
| 74 |
+
19.5335 23.2293 23.5559 H 0 0 0 0 0
|
| 75 |
+
20.9789 21.3098 23.4517 H 0 0 0 0 0
|
| 76 |
+
21.1282 21.8525 21.7693 H 0 0 0 0 0
|
| 77 |
+
21.4870 19.0746 24.0967 H 0 0 0 0 0
|
| 78 |
+
20.1013 18.5434 23.1126 H 0 0 0 0 0
|
| 79 |
+
21.6948 17.7798 22.8920 H 0 0 0 0 0
|
| 80 |
+
23.3532 20.7495 21.4822 H 0 0 0 0 0
|
| 81 |
+
23.2988 20.2541 23.1918 H 0 0 0 0 0
|
| 82 |
+
23.5619 19.0360 21.9197 H 0 0 0 0 0
|
| 83 |
+
20.0991 19.0326 20.6356 H 0 0 0 0 0
|
| 84 |
+
21.0025 20.2885 18.8723 H 0 0 0 0 0
|
| 85 |
+
23.0476 19.7353 19.0931 H 0 0 0 0 0
|
| 86 |
+
24.3632 18.3054 17.8126 H 0 0 0 0 0
|
| 87 |
+
23.3218 16.9265 18.3212 H 0 0 0 0 0
|
| 88 |
+
24.4753 16.8759 20.4823 H 0 0 0 0 0
|
| 89 |
+
25.5009 18.2267 19.9780 H 0 0 0 0 0
|
| 90 |
+
27.3768 17.7694 18.9131 H 0 0 0 0 0
|
| 91 |
+
27.5554 15.1101 17.6158 H 0 0 0 0 0
|
| 92 |
+
28.8353 15.7219 18.7375 H 0 0 0 0 0
|
| 93 |
+
29.3823 17.5085 17.1968 H 0 0 0 0 0
|
| 94 |
+
28.0202 17.1370 16.1725 H 0 0 0 0 0
|
| 95 |
+
31.9051 13.8170 17.0542 H 0 0 0 0 0
|
| 96 |
+
33.9789 15.7734 16.7238 H 0 0 0 0 0
|
| 97 |
+
33.6873 14.4948 17.9285 H 0 0 0 0 0
|
| 98 |
+
34.3273 14.0742 16.3208 H 0 0 0 0 0
|
| 99 |
+
1 2 4 0 0 0
|
| 100 |
+
1 6 4 0 0 0
|
| 101 |
+
2 3 4 0 0 0
|
| 102 |
+
3 4 4 0 0 0
|
| 103 |
+
4 5 4 0 0 0
|
| 104 |
+
4 10 4 0 0 0
|
| 105 |
+
5 6 4 0 0 0
|
| 106 |
+
5 8 4 0 0 0
|
| 107 |
+
6 7 1 0 0 0
|
| 108 |
+
8 9 4 0 0 0
|
| 109 |
+
9 10 4 0 0 0
|
| 110 |
+
10 11 1 0 0 0
|
| 111 |
+
11 12 1 0 0 0
|
| 112 |
+
11 17 1 0 0 0
|
| 113 |
+
12 13 1 0 0 0
|
| 114 |
+
12 14 1 0 0 0
|
| 115 |
+
14 15 1 0 0 0
|
| 116 |
+
14 16 1 0 0 0
|
| 117 |
+
15 21 1 0 0 0
|
| 118 |
+
16 17 1 0 0 0
|
| 119 |
+
16 18 1 0 0 0
|
| 120 |
+
18 19 1 0 0 0
|
| 121 |
+
19 24 1 0 0 0
|
| 122 |
+
21 20 2 0 0 0
|
| 123 |
+
21 22 1 0 0 0
|
| 124 |
+
21 23 1 0 0 0
|
| 125 |
+
24 25 1 0 0 0
|
| 126 |
+
24 26 2 0 0 0
|
| 127 |
+
24 27 1 0 0 0
|
| 128 |
+
27 28 1 0 0 0
|
| 129 |
+
28 29 1 0 0 0
|
| 130 |
+
28 30 2 0 0 0
|
| 131 |
+
28 31 1 0 0 0
|
| 132 |
+
31 32 1 0 0 0
|
| 133 |
+
32 33 1 0 0 0
|
| 134 |
+
33 34 1 0 0 0
|
| 135 |
+
33 35 1 0 0 0
|
| 136 |
+
33 36 1 0 0 0
|
| 137 |
+
36 37 1 0 0 0
|
| 138 |
+
36 38 1 0 0 0
|
| 139 |
+
38 39 2 0 0 0
|
| 140 |
+
38 40 1 0 0 0
|
| 141 |
+
40 41 1 0 0 0
|
| 142 |
+
41 42 1 0 0 0
|
| 143 |
+
42 43 1 0 0 0
|
| 144 |
+
43 44 2 0 0 0
|
| 145 |
+
43 45 1 0 0 0
|
| 146 |
+
45 46 1 0 0 0
|
| 147 |
+
46 47 1 0 0 0
|
| 148 |
+
47 48 1 0 0 0
|
| 149 |
+
48 49 1 0 0 0
|
| 150 |
+
49 50 2 0 0 0
|
| 151 |
+
49 51 1 0 0 0
|
| 152 |
+
51 52 1 0 0 0
|
| 153 |
+
51 53 1 0 0 0
|
| 154 |
+
53 54 2 0 0 0
|
| 155 |
+
53 55 2 0 0 0
|
| 156 |
+
2 56 1 0 0 0
|
| 157 |
+
7 57 1 0 0 0
|
| 158 |
+
7 58 1 0 0 0
|
| 159 |
+
9 59 1 0 0 0
|
| 160 |
+
11 60 1 0 0 0
|
| 161 |
+
12 61 1 0 0 0
|
| 162 |
+
13 62 1 0 0 0
|
| 163 |
+
14 63 1 0 0 0
|
| 164 |
+
16 64 1 0 0 0
|
| 165 |
+
18 65 1 0 0 0
|
| 166 |
+
18 66 1 0 0 0
|
| 167 |
+
22 67 1 0 0 0
|
| 168 |
+
23 68 1 0 0 0
|
| 169 |
+
25 69 1 0 0 0
|
| 170 |
+
29 70 1 0 0 0
|
| 171 |
+
32 71 1 0 0 0
|
| 172 |
+
32 72 1 0 0 0
|
| 173 |
+
34 73 1 0 0 0
|
| 174 |
+
34 74 1 0 0 0
|
| 175 |
+
34 75 1 0 0 0
|
| 176 |
+
35 76 1 0 0 0
|
| 177 |
+
35 77 1 0 0 0
|
| 178 |
+
35 78 1 0 0 0
|
| 179 |
+
36 79 1 0 0 0
|
| 180 |
+
37 80 1 0 0 0
|
| 181 |
+
40 81 1 0 0 0
|
| 182 |
+
41 82 1 0 0 0
|
| 183 |
+
41 83 1 0 0 0
|
| 184 |
+
42 84 1 0 0 0
|
| 185 |
+
42 85 1 0 0 0
|
| 186 |
+
45 86 1 0 0 0
|
| 187 |
+
46 87 1 0 0 0
|
| 188 |
+
46 88 1 0 0 0
|
| 189 |
+
47 89 1 0 0 0
|
| 190 |
+
47 90 1 0 0 0
|
| 191 |
+
51 91 1 0 0 0
|
| 192 |
+
52 92 1 0 0 0
|
| 193 |
+
52 93 1 0 0 0
|
| 194 |
+
52 94 1 0 0 0
|
| 195 |
+
M END
|
| 196 |
+
$$$$
|
6n92/6n92_protein_alphafold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
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|
6n92/6n92_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6n92/6n92_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6n92/6n92_rdkit_ligand.pdb
ADDED
|
@@ -0,0 +1,143 @@
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|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
COMPND 6n92_ligand
|
| 2 |
+
HETATM 1 N1 UNL 1 -13.492 1.101 2.554 1.00 0.00 N
|
| 3 |
+
HETATM 2 C1 UNL 1 -13.238 0.663 1.296 1.00 0.00 C
|
| 4 |
+
HETATM 3 N2 UNL 1 -12.017 0.310 0.864 1.00 0.00 N
|
| 5 |
+
HETATM 4 C2 UNL 1 -10.972 0.389 1.714 1.00 0.00 C
|
| 6 |
+
HETATM 5 C3 UNL 1 -11.234 0.839 3.005 1.00 0.00 C
|
| 7 |
+
HETATM 6 C4 UNL 1 -12.493 1.200 3.443 1.00 0.00 C
|
| 8 |
+
HETATM 7 N3 UNL 1 -12.768 1.661 4.749 1.00 0.00 N
|
| 9 |
+
HETATM 8 N4 UNL 1 -10.059 0.830 3.646 1.00 0.00 N
|
| 10 |
+
HETATM 9 C5 UNL 1 -9.112 0.402 2.814 1.00 0.00 C
|
| 11 |
+
HETATM 10 N5 UNL 1 -9.661 0.130 1.630 1.00 0.00 N
|
| 12 |
+
HETATM 11 C6 UNL 1 -9.015 -0.363 0.417 1.00 0.00 C
|
| 13 |
+
HETATM 12 C7 UNL 1 -8.616 0.737 -0.511 1.00 0.00 C
|
| 14 |
+
HETATM 13 O1 UNL 1 -9.634 1.170 -1.336 1.00 0.00 O
|
| 15 |
+
HETATM 14 C8 UNL 1 -7.432 0.164 -1.227 1.00 0.00 C
|
| 16 |
+
HETATM 15 O2 UNL 1 -7.510 0.099 -2.584 1.00 0.00 O
|
| 17 |
+
HETATM 16 C9 UNL 1 -7.135 -1.088 -0.487 1.00 0.00 C
|
| 18 |
+
HETATM 17 O3 UNL 1 -7.793 -0.943 0.749 1.00 0.00 O
|
| 19 |
+
HETATM 18 C10 UNL 1 -5.624 -1.200 -0.251 1.00 0.00 C
|
| 20 |
+
HETATM 19 O4 UNL 1 -5.339 -2.276 0.548 1.00 0.00 O
|
| 21 |
+
HETATM 20 O5 UNL 1 -6.001 2.159 -2.532 1.00 0.00 O
|
| 22 |
+
HETATM 21 P1 UNL 1 -6.441 1.007 -3.456 1.00 0.00 P
|
| 23 |
+
HETATM 22 O6 UNL 1 -5.010 0.198 -3.847 1.00 0.00 O
|
| 24 |
+
HETATM 23 O7 UNL 1 -7.034 1.733 -4.834 1.00 0.00 O
|
| 25 |
+
HETATM 24 P2 UNL 1 -3.683 -2.306 0.872 1.00 0.00 P
|
| 26 |
+
HETATM 25 O8 UNL 1 -3.290 -0.919 1.747 1.00 0.00 O
|
| 27 |
+
HETATM 26 O9 UNL 1 -3.319 -3.526 1.707 1.00 0.00 O
|
| 28 |
+
HETATM 27 O10 UNL 1 -2.891 -2.379 -0.610 1.00 0.00 O
|
| 29 |
+
HETATM 28 P3 UNL 1 -1.956 -1.042 -0.952 1.00 0.00 P
|
| 30 |
+
HETATM 29 O11 UNL 1 -2.184 -0.680 -2.608 1.00 0.00 O
|
| 31 |
+
HETATM 30 O12 UNL 1 -2.412 0.170 -0.170 1.00 0.00 O
|
| 32 |
+
HETATM 31 O13 UNL 1 -0.311 -1.287 -0.651 1.00 0.00 O
|
| 33 |
+
HETATM 32 C11 UNL 1 0.381 -0.342 -1.398 1.00 0.00 C
|
| 34 |
+
HETATM 33 C12 UNL 1 1.900 -0.496 -1.249 1.00 0.00 C
|
| 35 |
+
HETATM 34 C13 UNL 1 2.237 -1.895 -1.742 1.00 0.00 C
|
| 36 |
+
HETATM 35 C14 UNL 1 2.231 -0.291 0.194 1.00 0.00 C
|
| 37 |
+
HETATM 36 C15 UNL 1 2.596 0.486 -2.169 1.00 0.00 C
|
| 38 |
+
HETATM 37 O14 UNL 1 2.303 1.803 -1.922 1.00 0.00 O
|
| 39 |
+
HETATM 38 C16 UNL 1 4.067 0.310 -2.210 1.00 0.00 C
|
| 40 |
+
HETATM 39 O15 UNL 1 4.599 -0.830 -2.379 1.00 0.00 O
|
| 41 |
+
HETATM 40 N6 UNL 1 4.920 1.447 -2.058 1.00 0.00 N
|
| 42 |
+
HETATM 41 C17 UNL 1 6.351 1.316 -2.095 1.00 0.00 C
|
| 43 |
+
HETATM 42 C18 UNL 1 6.885 0.439 -1.004 1.00 0.00 C
|
| 44 |
+
HETATM 43 C19 UNL 1 8.368 0.321 -1.075 1.00 0.00 C
|
| 45 |
+
HETATM 44 O16 UNL 1 9.023 0.907 -1.998 1.00 0.00 O
|
| 46 |
+
HETATM 45 N7 UNL 1 9.043 -0.454 -0.102 1.00 0.00 N
|
| 47 |
+
HETATM 46 C20 UNL 1 10.478 -0.636 -0.084 1.00 0.00 C
|
| 48 |
+
HETATM 47 C21 UNL 1 11.219 0.695 0.063 1.00 0.00 C
|
| 49 |
+
HETATM 48 S1 UNL 1 12.974 0.442 0.084 1.00 0.00 S
|
| 50 |
+
HETATM 49 C22 UNL 1 13.656 -0.392 1.449 1.00 0.00 C
|
| 51 |
+
HETATM 50 O17 UNL 1 14.844 -0.766 1.366 1.00 0.00 O
|
| 52 |
+
HETATM 51 C23 UNL 1 12.979 -0.709 2.692 1.00 0.00 C
|
| 53 |
+
HETATM 52 C24 UNL 1 13.962 -0.738 3.878 1.00 0.00 C
|
| 54 |
+
HETATM 53 N8 UNL 1 11.889 0.161 3.029 1.00 0.00 N1+
|
| 55 |
+
HETATM 54 O18 UNL 1 12.151 1.511 3.235 1.00 0.00 O1-
|
| 56 |
+
HETATM 55 O19 UNL 1 10.714 -0.220 3.166 1.00 0.00 O
|
| 57 |
+
HETATM 56 H1 UNL 1 -14.067 0.592 0.599 1.00 0.00 H
|
| 58 |
+
HETATM 57 H2 UNL 1 -12.263 2.488 5.125 1.00 0.00 H
|
| 59 |
+
HETATM 58 H3 UNL 1 -13.469 1.191 5.354 1.00 0.00 H
|
| 60 |
+
HETATM 59 H4 UNL 1 -8.056 0.282 3.029 1.00 0.00 H
|
| 61 |
+
HETATM 60 H5 UNL 1 -9.632 -1.154 -0.052 1.00 0.00 H
|
| 62 |
+
HETATM 61 H6 UNL 1 -8.347 1.620 0.142 1.00 0.00 H
|
| 63 |
+
HETATM 62 H7 UNL 1 -9.542 2.130 -1.501 1.00 0.00 H
|
| 64 |
+
HETATM 63 H8 UNL 1 -6.576 0.876 -1.013 1.00 0.00 H
|
| 65 |
+
HETATM 64 H9 UNL 1 -7.467 -2.014 -0.933 1.00 0.00 H
|
| 66 |
+
HETATM 65 H10 UNL 1 -5.217 -1.455 -1.275 1.00 0.00 H
|
| 67 |
+
HETATM 66 H11 UNL 1 -5.162 -0.252 0.011 1.00 0.00 H
|
| 68 |
+
HETATM 67 H12 UNL 1 -5.180 -0.742 -4.107 1.00 0.00 H
|
| 69 |
+
HETATM 68 H13 UNL 1 -7.235 1.061 -5.541 1.00 0.00 H
|
| 70 |
+
HETATM 69 H14 UNL 1 -4.004 -0.260 1.682 1.00 0.00 H
|
| 71 |
+
HETATM 70 H15 UNL 1 -1.871 0.243 -2.755 1.00 0.00 H
|
| 72 |
+
HETATM 71 H16 UNL 1 0.099 -0.335 -2.467 1.00 0.00 H
|
| 73 |
+
HETATM 72 H17 UNL 1 0.160 0.683 -1.007 1.00 0.00 H
|
| 74 |
+
HETATM 73 H18 UNL 1 3.088 -2.330 -1.178 1.00 0.00 H
|
| 75 |
+
HETATM 74 H19 UNL 1 2.539 -1.884 -2.815 1.00 0.00 H
|
| 76 |
+
HETATM 75 H20 UNL 1 1.369 -2.579 -1.566 1.00 0.00 H
|
| 77 |
+
HETATM 76 H21 UNL 1 1.550 0.521 0.586 1.00 0.00 H
|
| 78 |
+
HETATM 77 H22 UNL 1 1.973 -1.205 0.764 1.00 0.00 H
|
| 79 |
+
HETATM 78 H23 UNL 1 3.252 0.066 0.397 1.00 0.00 H
|
| 80 |
+
HETATM 79 H24 UNL 1 2.253 0.282 -3.224 1.00 0.00 H
|
| 81 |
+
HETATM 80 H25 UNL 1 1.759 1.938 -1.123 1.00 0.00 H
|
| 82 |
+
HETATM 81 H26 UNL 1 4.453 2.399 -1.917 1.00 0.00 H
|
| 83 |
+
HETATM 82 H27 UNL 1 6.713 0.954 -3.085 1.00 0.00 H
|
| 84 |
+
HETATM 83 H28 UNL 1 6.787 2.342 -1.914 1.00 0.00 H
|
| 85 |
+
HETATM 84 H29 UNL 1 6.572 0.796 0.006 1.00 0.00 H
|
| 86 |
+
HETATM 85 H30 UNL 1 6.493 -0.585 -1.116 1.00 0.00 H
|
| 87 |
+
HETATM 86 H31 UNL 1 8.468 -0.932 0.658 1.00 0.00 H
|
| 88 |
+
HETATM 87 H32 UNL 1 10.743 -1.071 -1.091 1.00 0.00 H
|
| 89 |
+
HETATM 88 H33 UNL 1 10.745 -1.358 0.704 1.00 0.00 H
|
| 90 |
+
HETATM 89 H34 UNL 1 10.872 1.283 0.912 1.00 0.00 H
|
| 91 |
+
HETATM 90 H35 UNL 1 10.991 1.275 -0.891 1.00 0.00 H
|
| 92 |
+
HETATM 91 H36 UNL 1 12.584 -1.762 2.618 1.00 0.00 H
|
| 93 |
+
HETATM 92 H37 UNL 1 14.978 -1.020 3.551 1.00 0.00 H
|
| 94 |
+
HETATM 93 H38 UNL 1 13.529 -1.418 4.632 1.00 0.00 H
|
| 95 |
+
HETATM 94 H39 UNL 1 14.019 0.309 4.228 1.00 0.00 H
|
| 96 |
+
CONECT 1 2 2 6
|
| 97 |
+
CONECT 2 3 56
|
| 98 |
+
CONECT 3 4 4
|
| 99 |
+
CONECT 4 5 10
|
| 100 |
+
CONECT 5 6 6 8
|
| 101 |
+
CONECT 6 7
|
| 102 |
+
CONECT 7 57 58
|
| 103 |
+
CONECT 8 9 9
|
| 104 |
+
CONECT 9 10 59
|
| 105 |
+
CONECT 10 11
|
| 106 |
+
CONECT 11 12 17 60
|
| 107 |
+
CONECT 12 13 14 61
|
| 108 |
+
CONECT 13 62
|
| 109 |
+
CONECT 14 15 16 63
|
| 110 |
+
CONECT 15 21
|
| 111 |
+
CONECT 16 17 18 64
|
| 112 |
+
CONECT 18 19 65 66
|
| 113 |
+
CONECT 19 24
|
| 114 |
+
CONECT 20 21 21
|
| 115 |
+
CONECT 21 22 23
|
| 116 |
+
CONECT 22 67
|
| 117 |
+
CONECT 23 68
|
| 118 |
+
CONECT 24 25 26 26 27
|
| 119 |
+
CONECT 25 69
|
| 120 |
+
CONECT 27 28
|
| 121 |
+
CONECT 28 29 30 30 31
|
| 122 |
+
CONECT 29 70
|
| 123 |
+
CONECT 31 32
|
| 124 |
+
CONECT 32 33 71 72
|
| 125 |
+
CONECT 33 34 35 36
|
| 126 |
+
CONECT 34 73 74 75
|
| 127 |
+
CONECT 35 76 77 78
|
| 128 |
+
CONECT 36 37 38 79
|
| 129 |
+
CONECT 37 80
|
| 130 |
+
CONECT 38 39 39 40
|
| 131 |
+
CONECT 40 41 81
|
| 132 |
+
CONECT 41 42 82 83
|
| 133 |
+
CONECT 42 43 84 85
|
| 134 |
+
CONECT 43 44 44 45
|
| 135 |
+
CONECT 45 46 86
|
| 136 |
+
CONECT 46 47 87 88
|
| 137 |
+
CONECT 47 48 89 90
|
| 138 |
+
CONECT 48 49
|
| 139 |
+
CONECT 49 50 50 51
|
| 140 |
+
CONECT 51 52 53 91
|
| 141 |
+
CONECT 52 92 93 94
|
| 142 |
+
CONECT 53 54 55 55
|
| 143 |
+
END
|
6n93/6n93_ligand.mol2
ADDED
|
@@ -0,0 +1,178 @@
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|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Aug 2 16:10:59 2021
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
6n93_ligand
|
| 7 |
+
80 82 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N1 27.2090 21.8810 15.6550 N.ar 1 KGA -0.2698
|
| 14 |
+
2 C2 26.6290 22.9330 15.0370 C.ar 1 KGA 0.0533
|
| 15 |
+
3 N3 25.4850 23.5090 15.4380 N.ar 1 KGA -0.2714
|
| 16 |
+
4 C4 24.8770 22.9740 16.5090 C.ar 1 KGA 0.1613
|
| 17 |
+
5 C5 25.4630 21.8250 17.2290 C.ar 1 KGA 0.1045
|
| 18 |
+
6 C6 26.6820 21.3030 16.7300 C.ar 1 KGA 0.1298
|
| 19 |
+
7 N6 27.2430 20.2720 17.3820 N.pl3 1 KGA -0.3152
|
| 20 |
+
8 N7 24.6590 21.5120 18.2540 N.2 1 KGA -0.2958
|
| 21 |
+
9 C8 23.6210 22.3900 18.2290 C.2 1 KGA 0.1123
|
| 22 |
+
10 N9 23.7760 23.2460 17.1910 N.pl3 1 KGA -0.1919
|
| 23 |
+
11 C1' 22.9060 24.3740 16.8030 C.3 1 KGA 0.2013
|
| 24 |
+
12 C2' 21.5260 23.8430 16.4550 C.3 1 KGA 0.1432
|
| 25 |
+
13 O2' 21.4720 23.2610 15.1350 O.3 1 KGA -0.3832
|
| 26 |
+
14 C3' 20.7450 25.1390 16.6560 C.3 1 KGA 0.1487
|
| 27 |
+
15 O3' 20.7710 25.8480 15.4260 O.3 1 KGA -0.2674
|
| 28 |
+
16 C4' 21.4510 25.8720 17.8080 C.3 1 KGA 0.1235
|
| 29 |
+
17 O4' 22.8350 25.4150 17.8320 O.3 1 KGA -0.3360
|
| 30 |
+
18 C5' 20.7750 25.4980 19.1440 C.3 1 KGA 0.1131
|
| 31 |
+
19 O5' 20.5150 24.0800 19.0840 O.3 1 KGA -0.2476
|
| 32 |
+
20 O31 19.4170 27.9110 15.9070 O.co2 1 KGA -0.5537
|
| 33 |
+
21 P3 19.5360 26.7920 14.9020 P.3 1 KGA 0.2013
|
| 34 |
+
22 O33 20.1320 27.2340 13.6160 O.co2 1 KGA -0.5537
|
| 35 |
+
23 O32 18.3630 25.8570 14.7180 O.co2 1 KGA -0.5537
|
| 36 |
+
24 P1 19.1480 23.3340 19.4790 P.3 1 KGA 0.2972
|
| 37 |
+
25 O11 18.0870 24.3550 19.1190 O.co2 1 KGA -0.6127
|
| 38 |
+
26 O12 18.9610 21.9060 18.9620 O.co2 1 KGA -0.6127
|
| 39 |
+
27 O6 19.0430 23.3430 21.1010 O.3 1 KGA -0.1319
|
| 40 |
+
28 P2 18.5900 22.1240 22.0490 P.3 1 KGA 0.2971
|
| 41 |
+
29 O21 17.2730 21.5590 21.6580 O.co2 1 KGA -0.6127
|
| 42 |
+
30 O22 18.6160 22.8850 23.3450 O.co2 1 KGA -0.6127
|
| 43 |
+
31 O7 19.5090 20.7900 22.1460 O.3 1 KGA -0.2496
|
| 44 |
+
32 CPB 20.8540 20.9370 22.5390 C.3 1 KGA 0.0936
|
| 45 |
+
33 CPA 21.6000 19.6770 22.1640 C.3 1 KGA 0.0367
|
| 46 |
+
34 CP9 21.1780 18.5830 23.1400 C.3 1 KGA -0.0528
|
| 47 |
+
35 CP8 23.1050 19.9580 22.2820 C.3 1 KGA -0.0528
|
| 48 |
+
36 CP7 21.2100 19.3270 20.7130 C.3 1 KGA 0.1510
|
| 49 |
+
37 OP3 21.4610 20.4630 19.9150 O.3 1 KGA -0.3708
|
| 50 |
+
38 CP6 22.0790 18.2800 20.1910 C.2 1 KGA 0.2057
|
| 51 |
+
39 OP2 22.1030 17.1470 20.6850 O.2 1 KGA -0.3942
|
| 52 |
+
40 NP2 22.8820 18.8270 19.2920 N.am 1 KGA -0.2826
|
| 53 |
+
41 CP5 24.0730 18.2150 18.7330 C.3 1 KGA 0.0477
|
| 54 |
+
42 CP4 24.7840 17.2040 19.6010 C.3 1 KGA 0.0574
|
| 55 |
+
43 CP3 25.7740 16.4360 18.7440 C.2 1 KGA 0.1780
|
| 56 |
+
44 OP1 25.4690 15.3580 18.2560 O.2 1 KGA -0.3970
|
| 57 |
+
45 NP1 26.9930 16.9560 18.6790 N.am 1 KGA -0.2847
|
| 58 |
+
46 CP2 28.1760 16.1750 18.4270 C.3 1 KGA 0.0540
|
| 59 |
+
47 CP1 28.6700 16.1530 16.9960 C.3 1 KGA 0.0643
|
| 60 |
+
48 O 29.5340 15.0280 16.7280 O.3 1 KGA -0.3930
|
| 61 |
+
49 H1 27.1198 23.3385 14.1597 H 1 KGA 0.0996
|
| 62 |
+
50 H2 26.7786 19.8721 18.2099 H 1 KGA 0.1820
|
| 63 |
+
51 H3 28.1378 19.8810 17.0543 H 1 KGA 0.1820
|
| 64 |
+
52 H4 22.7922 22.4029 18.9353 H 1 KGA 0.1349
|
| 65 |
+
53 H5 23.3331 24.8335 15.8995 H 1 KGA 0.0996
|
| 66 |
+
54 H6 21.1973 23.0779 17.1737 H 1 KGA 0.0680
|
| 67 |
+
55 H7 21.7031 23.9193 14.4902 H 1 KGA 0.2101
|
| 68 |
+
56 H8 19.7013 24.9307 16.9339 H 1 KGA 0.0704
|
| 69 |
+
57 H9 21.4074 26.9603 17.6542 H 1 KGA 0.0654
|
| 70 |
+
58 H10 19.8328 26.0531 19.2625 H 1 KGA 0.0648
|
| 71 |
+
59 H11 21.4441 25.7271 19.9865 H 1 KGA 0.0648
|
| 72 |
+
60 H12 20.9087 21.0915 23.6267 H 1 KGA 0.0628
|
| 73 |
+
61 H13 21.2997 21.8003 22.0232 H 1 KGA 0.0628
|
| 74 |
+
62 H14 21.7047 17.6491 22.8940 H 1 KGA 0.0238
|
| 75 |
+
63 H15 20.0924 18.4226 23.0641 H 1 KGA 0.0238
|
| 76 |
+
64 H16 21.4327 18.8883 24.1656 H 1 KGA 0.0238
|
| 77 |
+
65 H17 23.3873 20.7484 21.5709 H 1 KGA 0.0238
|
| 78 |
+
66 H18 23.6682 19.0412 22.0536 H 1 KGA 0.0238
|
| 79 |
+
67 H19 23.3376 20.2859 23.3059 H 1 KGA 0.0238
|
| 80 |
+
68 H20 20.1541 19.0233 20.6604 H 1 KGA 0.0844
|
| 81 |
+
69 H21 20.9400 21.1919 20.2309 H 1 KGA 0.2133
|
| 82 |
+
70 H22 22.6468 19.7438 18.9693 H 1 KGA 0.1853
|
| 83 |
+
71 H23 24.7869 19.0204 18.5055 H 1 KGA 0.0545
|
| 84 |
+
72 H24 23.7821 17.7087 17.8008 H 1 KGA 0.0545
|
| 85 |
+
73 H25 24.0510 16.5073 20.0338 H 1 KGA 0.0522
|
| 86 |
+
74 H26 25.3193 17.7224 20.4101 H 1 KGA 0.0522
|
| 87 |
+
75 H27 27.0954 17.9418 18.8120 H 1 KGA 0.1851
|
| 88 |
+
76 H28 27.9630 15.1376 18.7245 H 1 KGA 0.0542
|
| 89 |
+
77 H29 28.9843 16.5780 19.0549 H 1 KGA 0.0542
|
| 90 |
+
78 H30 29.2278 17.0808 16.8008 H 1 KGA 0.0577
|
| 91 |
+
79 H31 27.8013 16.0990 16.3234 H 1 KGA 0.0577
|
| 92 |
+
80 H32 29.8175 15.0567 15.8217 H 1 KGA 0.2095
|
| 93 |
+
@<TRIPOS>BOND
|
| 94 |
+
1 1 2 ar
|
| 95 |
+
2 1 6 ar
|
| 96 |
+
3 2 3 ar
|
| 97 |
+
4 3 4 ar
|
| 98 |
+
5 4 5 ar
|
| 99 |
+
6 4 10 1
|
| 100 |
+
7 5 6 ar
|
| 101 |
+
8 5 8 1
|
| 102 |
+
9 6 7 1
|
| 103 |
+
10 8 9 2
|
| 104 |
+
11 9 10 1
|
| 105 |
+
12 10 11 1
|
| 106 |
+
13 11 12 1
|
| 107 |
+
14 11 17 1
|
| 108 |
+
15 12 13 1
|
| 109 |
+
16 12 14 1
|
| 110 |
+
17 14 15 1
|
| 111 |
+
18 14 16 1
|
| 112 |
+
19 15 21 1
|
| 113 |
+
20 16 17 1
|
| 114 |
+
21 16 18 1
|
| 115 |
+
22 18 19 1
|
| 116 |
+
23 19 24 1
|
| 117 |
+
24 21 20 ar
|
| 118 |
+
25 21 22 ar
|
| 119 |
+
26 21 23 ar
|
| 120 |
+
27 24 25 ar
|
| 121 |
+
28 24 26 ar
|
| 122 |
+
29 24 27 1
|
| 123 |
+
30 27 28 1
|
| 124 |
+
31 28 29 ar
|
| 125 |
+
32 28 30 ar
|
| 126 |
+
33 28 31 1
|
| 127 |
+
34 31 32 1
|
| 128 |
+
35 32 33 1
|
| 129 |
+
36 33 34 1
|
| 130 |
+
37 33 35 1
|
| 131 |
+
38 33 36 1
|
| 132 |
+
39 36 37 1
|
| 133 |
+
40 36 38 1
|
| 134 |
+
41 38 39 2
|
| 135 |
+
42 38 40 am
|
| 136 |
+
43 40 41 1
|
| 137 |
+
44 41 42 1
|
| 138 |
+
45 42 43 1
|
| 139 |
+
46 43 44 2
|
| 140 |
+
47 43 45 am
|
| 141 |
+
48 45 46 1
|
| 142 |
+
49 46 47 1
|
| 143 |
+
50 47 48 1
|
| 144 |
+
51 2 49 1
|
| 145 |
+
52 7 50 1
|
| 146 |
+
53 7 51 1
|
| 147 |
+
54 9 52 1
|
| 148 |
+
55 11 53 1
|
| 149 |
+
56 12 54 1
|
| 150 |
+
57 13 55 1
|
| 151 |
+
58 14 56 1
|
| 152 |
+
59 16 57 1
|
| 153 |
+
60 18 58 1
|
| 154 |
+
61 18 59 1
|
| 155 |
+
62 32 60 1
|
| 156 |
+
63 32 61 1
|
| 157 |
+
64 34 62 1
|
| 158 |
+
65 34 63 1
|
| 159 |
+
66 34 64 1
|
| 160 |
+
67 35 65 1
|
| 161 |
+
68 35 66 1
|
| 162 |
+
69 35 67 1
|
| 163 |
+
70 36 68 1
|
| 164 |
+
71 37 69 1
|
| 165 |
+
72 40 70 1
|
| 166 |
+
73 41 71 1
|
| 167 |
+
74 41 72 1
|
| 168 |
+
75 42 73 1
|
| 169 |
+
76 42 74 1
|
| 170 |
+
77 45 75 1
|
| 171 |
+
78 46 76 1
|
| 172 |
+
79 46 77 1
|
| 173 |
+
80 47 78 1
|
| 174 |
+
81 47 79 1
|
| 175 |
+
82 48 80 1
|
| 176 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 177 |
+
1 KGA 1
|
| 178 |
+
|
6n93/6n93_ligand.sdf
ADDED
|
@@ -0,0 +1,176 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6n93_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
84 86 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
27.2090 21.8810 15.6550 N 0 0 0 0 0
|
| 6 |
+
26.6290 22.9330 15.0370 C 0 0 0 0 0
|
| 7 |
+
25.4850 23.5090 15.4380 N 0 0 0 0 0
|
| 8 |
+
24.8770 22.9740 16.5090 C 0 0 0 0 0
|
| 9 |
+
25.4630 21.8250 17.2290 C 0 0 0 0 0
|
| 10 |
+
26.6820 21.3030 16.7300 C 0 0 0 0 0
|
| 11 |
+
27.2430 20.2720 17.3820 N 0 0 0 0 0
|
| 12 |
+
24.6590 21.5120 18.2540 N 0 0 0 0 0
|
| 13 |
+
23.6210 22.3900 18.2290 C 0 0 0 0 0
|
| 14 |
+
23.7760 23.2460 17.1910 N 0 0 0 0 0
|
| 15 |
+
22.9060 24.3740 16.8030 C 0 0 0 0 0
|
| 16 |
+
21.5260 23.8430 16.4550 C 0 0 0 0 0
|
| 17 |
+
21.4720 23.2610 15.1350 O 0 0 0 0 0
|
| 18 |
+
20.7450 25.1390 16.6560 C 0 0 0 0 0
|
| 19 |
+
20.7710 25.8480 15.4260 O 0 0 0 0 0
|
| 20 |
+
21.4510 25.8720 17.8080 C 0 0 0 0 0
|
| 21 |
+
22.8350 25.4150 17.8320 O 0 0 0 0 0
|
| 22 |
+
20.7750 25.4980 19.1440 C 0 0 0 0 0
|
| 23 |
+
20.5150 24.0800 19.0840 O 0 0 0 0 0
|
| 24 |
+
19.4170 27.9110 15.9070 O 0 0 0 0 0
|
| 25 |
+
19.5360 26.7920 14.9020 P 0 0 0 0 0
|
| 26 |
+
20.1320 27.2340 13.6160 O 0 0 0 0 0
|
| 27 |
+
18.3630 25.8570 14.7180 O 0 0 0 0 0
|
| 28 |
+
19.1480 23.3340 19.4790 P 0 0 0 0 0
|
| 29 |
+
18.0870 24.3550 19.1190 O 0 0 0 0 0
|
| 30 |
+
18.9610 21.9060 18.9620 O 0 0 0 0 0
|
| 31 |
+
19.0430 23.3430 21.1010 O 0 0 0 0 0
|
| 32 |
+
18.5900 22.1240 22.0490 P 0 0 0 0 0
|
| 33 |
+
17.2730 21.5590 21.6580 O 0 0 0 0 0
|
| 34 |
+
18.6160 22.8850 23.3450 O 0 0 0 0 0
|
| 35 |
+
19.5090 20.7900 22.1460 O 0 0 0 0 0
|
| 36 |
+
20.8540 20.9370 22.5390 C 0 0 0 0 0
|
| 37 |
+
21.6000 19.6770 22.1640 C 0 0 0 0 0
|
| 38 |
+
21.1780 18.5830 23.1400 C 0 0 0 0 0
|
| 39 |
+
23.1050 19.9580 22.2820 C 0 0 0 0 0
|
| 40 |
+
21.2100 19.3270 20.7130 C 0 0 0 0 0
|
| 41 |
+
21.4610 20.4630 19.9150 O 0 0 0 0 0
|
| 42 |
+
22.0790 18.2800 20.1910 C 0 0 0 0 0
|
| 43 |
+
22.1030 17.1470 20.6850 O 0 0 0 0 0
|
| 44 |
+
22.8820 18.8270 19.2920 N 0 0 0 0 0
|
| 45 |
+
24.0730 18.2150 18.7330 C 0 0 0 0 0
|
| 46 |
+
24.7840 17.2040 19.6010 C 0 0 0 0 0
|
| 47 |
+
25.7740 16.4360 18.7440 C 0 0 0 0 0
|
| 48 |
+
25.4690 15.3580 18.2560 O 0 0 0 0 0
|
| 49 |
+
26.9930 16.9560 18.6790 N 0 0 0 0 0
|
| 50 |
+
28.1760 16.1750 18.4270 C 0 0 0 0 0
|
| 51 |
+
28.6700 16.1530 16.9960 C 0 0 0 0 0
|
| 52 |
+
29.5340 15.0280 16.7280 O 0 0 0 0 0
|
| 53 |
+
27.1225 23.3408 14.1548 H 0 0 0 0 0
|
| 54 |
+
28.1291 19.8848 17.0575 H 0 0 0 0 0
|
| 55 |
+
26.7831 19.8760 18.2018 H 0 0 0 0 0
|
| 56 |
+
22.7914 22.4029 18.9359 H 0 0 0 0 0
|
| 57 |
+
23.3434 24.8537 15.9275 H 0 0 0 0 0
|
| 58 |
+
21.1470 23.0042 17.0388 H 0 0 0 0 0
|
| 59 |
+
20.5831 22.9416 14.9635 H 0 0 0 0 0
|
| 60 |
+
19.6960 25.0042 16.9195 H 0 0 0 0 0
|
| 61 |
+
21.3965 26.9518 17.6692 H 0 0 0 0 0
|
| 62 |
+
19.8520 26.0599 19.2868 H 0 0 0 0 0
|
| 63 |
+
21.4170 25.7432 19.9901 H 0 0 0 0 0
|
| 64 |
+
19.0275 27.5725 16.7165 H 0 0 0 0 0
|
| 65 |
+
18.0186 25.6044 15.5778 H 0 0 0 0 0
|
| 66 |
+
19.6948 21.3616 19.2566 H 0 0 0 0 0
|
| 67 |
+
19.5055 23.2075 23.5076 H 0 0 0 0 0
|
| 68 |
+
20.9129 21.0994 23.6152 H 0 0 0 0 0
|
| 69 |
+
21.2977 21.7969 22.0372 H 0 0 0 0 0
|
| 70 |
+
21.4309 18.8868 24.1558 H 0 0 0 0 0
|
| 71 |
+
20.1022 18.4251 23.0638 H 0 0 0 0 0
|
| 72 |
+
21.7005 17.6582 22.8953 H 0 0 0 0 0
|
| 73 |
+
23.3758 20.7696 21.6067 H 0 0 0 0 0
|
| 74 |
+
23.3408 20.2428 23.3074 H 0 0 0 0 0
|
| 75 |
+
23.6629 19.0604 22.0154 H 0 0 0 0 0
|
| 76 |
+
20.1677 19.0086 20.6960 H 0 0 0 0 0
|
| 77 |
+
21.2260 20.2711 19.0042 H 0 0 0 0 0
|
| 78 |
+
22.6421 19.7622 18.9628 H 0 0 0 0 0
|
| 79 |
+
24.7824 19.0270 18.5736 H 0 0 0 0 0
|
| 80 |
+
23.7451 17.6729 17.8460 H 0 0 0 0 0
|
| 81 |
+
24.0596 16.5156 20.0363 H 0 0 0 0 0
|
| 82 |
+
25.3107 17.7142 20.4075 H 0 0 0 0 0
|
| 83 |
+
27.0974 17.9615 18.8146 H 0 0 0 0 0
|
| 84 |
+
27.9199 15.1453 18.6765 H 0 0 0 0 0
|
| 85 |
+
28.9721 16.6293 19.0169 H 0 0 0 0 0
|
| 86 |
+
29.2412 17.0651 16.8229 H 0 0 0 0 0
|
| 87 |
+
27.8021 16.0745 16.3413 H 0 0 0 0 0
|
| 88 |
+
29.8205 15.0570 15.8122 H 0 0 0 0 0
|
| 89 |
+
1 2 4 0 0 0
|
| 90 |
+
1 6 4 0 0 0
|
| 91 |
+
2 3 4 0 0 0
|
| 92 |
+
3 4 4 0 0 0
|
| 93 |
+
4 5 4 0 0 0
|
| 94 |
+
4 10 4 0 0 0
|
| 95 |
+
5 6 4 0 0 0
|
| 96 |
+
5 8 4 0 0 0
|
| 97 |
+
6 7 1 0 0 0
|
| 98 |
+
8 9 4 0 0 0
|
| 99 |
+
9 10 4 0 0 0
|
| 100 |
+
10 11 1 0 0 0
|
| 101 |
+
11 12 1 0 0 0
|
| 102 |
+
11 17 1 0 0 0
|
| 103 |
+
12 13 1 0 0 0
|
| 104 |
+
12 14 1 0 0 0
|
| 105 |
+
14 15 1 0 0 0
|
| 106 |
+
14 16 1 0 0 0
|
| 107 |
+
15 21 1 0 0 0
|
| 108 |
+
16 17 1 0 0 0
|
| 109 |
+
16 18 1 0 0 0
|
| 110 |
+
18 19 1 0 0 0
|
| 111 |
+
19 24 1 0 0 0
|
| 112 |
+
21 20 1 0 0 0
|
| 113 |
+
21 22 2 0 0 0
|
| 114 |
+
21 23 1 0 0 0
|
| 115 |
+
24 25 2 0 0 0
|
| 116 |
+
24 26 1 0 0 0
|
| 117 |
+
24 27 1 0 0 0
|
| 118 |
+
27 28 1 0 0 0
|
| 119 |
+
28 29 2 0 0 0
|
| 120 |
+
28 30 1 0 0 0
|
| 121 |
+
28 31 1 0 0 0
|
| 122 |
+
31 32 1 0 0 0
|
| 123 |
+
32 33 1 0 0 0
|
| 124 |
+
33 34 1 0 0 0
|
| 125 |
+
33 35 1 0 0 0
|
| 126 |
+
33 36 1 0 0 0
|
| 127 |
+
36 37 1 0 0 0
|
| 128 |
+
36 38 1 0 0 0
|
| 129 |
+
38 39 2 0 0 0
|
| 130 |
+
38 40 1 0 0 0
|
| 131 |
+
40 41 1 0 0 0
|
| 132 |
+
41 42 1 0 0 0
|
| 133 |
+
42 43 1 0 0 0
|
| 134 |
+
43 44 2 0 0 0
|
| 135 |
+
43 45 1 0 0 0
|
| 136 |
+
45 46 1 0 0 0
|
| 137 |
+
46 47 1 0 0 0
|
| 138 |
+
47 48 1 0 0 0
|
| 139 |
+
2 49 1 0 0 0
|
| 140 |
+
7 50 1 0 0 0
|
| 141 |
+
7 51 1 0 0 0
|
| 142 |
+
9 52 1 0 0 0
|
| 143 |
+
11 53 1 0 0 0
|
| 144 |
+
12 54 1 0 0 0
|
| 145 |
+
13 55 1 0 0 0
|
| 146 |
+
14 56 1 0 0 0
|
| 147 |
+
16 57 1 0 0 0
|
| 148 |
+
18 58 1 0 0 0
|
| 149 |
+
18 59 1 0 0 0
|
| 150 |
+
20 60 1 0 0 0
|
| 151 |
+
23 61 1 0 0 0
|
| 152 |
+
26 62 1 0 0 0
|
| 153 |
+
30 63 1 0 0 0
|
| 154 |
+
32 64 1 0 0 0
|
| 155 |
+
32 65 1 0 0 0
|
| 156 |
+
34 66 1 0 0 0
|
| 157 |
+
34 67 1 0 0 0
|
| 158 |
+
34 68 1 0 0 0
|
| 159 |
+
35 69 1 0 0 0
|
| 160 |
+
35 70 1 0 0 0
|
| 161 |
+
35 71 1 0 0 0
|
| 162 |
+
36 72 1 0 0 0
|
| 163 |
+
37 73 1 0 0 0
|
| 164 |
+
40 74 1 0 0 0
|
| 165 |
+
41 75 1 0 0 0
|
| 166 |
+
41 76 1 0 0 0
|
| 167 |
+
42 77 1 0 0 0
|
| 168 |
+
42 78 1 0 0 0
|
| 169 |
+
45 79 1 0 0 0
|
| 170 |
+
46 80 1 0 0 0
|
| 171 |
+
46 81 1 0 0 0
|
| 172 |
+
47 82 1 0 0 0
|
| 173 |
+
47 83 1 0 0 0
|
| 174 |
+
48 84 1 0 0 0
|
| 175 |
+
M END
|
| 176 |
+
$$$$
|
6n93/6n93_protein_alphafold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6n93/6n93_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6n93/6n93_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6n93/6n93_rdkit_ligand.pdb
ADDED
|
@@ -0,0 +1,128 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
COMPND 6n93_ligand
|
| 2 |
+
HETATM 1 N1 UNL 1 -7.546 4.028 1.389 1.00 0.00 N
|
| 3 |
+
HETATM 2 C1 UNL 1 -6.455 3.217 1.378 1.00 0.00 C
|
| 4 |
+
HETATM 3 N2 UNL 1 -6.596 1.912 1.085 1.00 0.00 N
|
| 5 |
+
HETATM 4 C2 UNL 1 -7.784 1.376 0.800 1.00 0.00 C
|
| 6 |
+
HETATM 5 C3 UNL 1 -8.895 2.218 0.815 1.00 0.00 C
|
| 7 |
+
HETATM 6 C4 UNL 1 -8.772 3.559 1.113 1.00 0.00 C
|
| 8 |
+
HETATM 7 N3 UNL 1 -9.944 4.368 1.112 1.00 0.00 N
|
| 9 |
+
HETATM 8 N4 UNL 1 -9.938 1.440 0.501 1.00 0.00 N
|
| 10 |
+
HETATM 9 C5 UNL 1 -9.497 0.188 0.303 1.00 0.00 C
|
| 11 |
+
HETATM 10 N5 UNL 1 -8.160 0.134 0.486 1.00 0.00 N
|
| 12 |
+
HETATM 11 C6 UNL 1 -7.370 -1.044 0.354 1.00 0.00 C
|
| 13 |
+
HETATM 12 C7 UNL 1 -6.540 -1.061 -0.932 1.00 0.00 C
|
| 14 |
+
HETATM 13 O1 UNL 1 -7.312 -1.273 -2.045 1.00 0.00 O
|
| 15 |
+
HETATM 14 C8 UNL 1 -5.607 -2.213 -0.615 1.00 0.00 C
|
| 16 |
+
HETATM 15 O2 UNL 1 -6.228 -3.372 -1.047 1.00 0.00 O
|
| 17 |
+
HETATM 16 C9 UNL 1 -5.484 -2.110 0.873 1.00 0.00 C
|
| 18 |
+
HETATM 17 O3 UNL 1 -6.357 -1.121 1.306 1.00 0.00 O
|
| 19 |
+
HETATM 18 C10 UNL 1 -4.080 -1.668 1.221 1.00 0.00 C
|
| 20 |
+
HETATM 19 O4 UNL 1 -3.761 -0.459 0.597 1.00 0.00 O
|
| 21 |
+
HETATM 20 O5 UNL 1 -5.710 -5.850 -2.236 1.00 0.00 O
|
| 22 |
+
HETATM 21 P1 UNL 1 -5.325 -4.203 -2.200 1.00 0.00 P
|
| 23 |
+
HETATM 22 O6 UNL 1 -5.696 -3.630 -3.555 1.00 0.00 O
|
| 24 |
+
HETATM 23 O7 UNL 1 -3.669 -3.970 -1.999 1.00 0.00 O
|
| 25 |
+
HETATM 24 P2 UNL 1 -2.187 -0.027 1.023 1.00 0.00 P
|
| 26 |
+
HETATM 25 O8 UNL 1 -1.984 1.431 0.712 1.00 0.00 O
|
| 27 |
+
HETATM 26 O9 UNL 1 -1.950 -0.225 2.702 1.00 0.00 O
|
| 28 |
+
HETATM 27 O10 UNL 1 -1.120 -1.014 0.158 1.00 0.00 O
|
| 29 |
+
HETATM 28 P3 UNL 1 -0.476 -0.209 -1.185 1.00 0.00 P
|
| 30 |
+
HETATM 29 O11 UNL 1 -1.082 1.179 -1.323 1.00 0.00 O
|
| 31 |
+
HETATM 30 O12 UNL 1 -0.876 -1.111 -2.566 1.00 0.00 O
|
| 32 |
+
HETATM 31 O13 UNL 1 1.192 -0.091 -1.059 1.00 0.00 O
|
| 33 |
+
HETATM 32 C11 UNL 1 1.581 0.938 -0.198 1.00 0.00 C
|
| 34 |
+
HETATM 33 C12 UNL 1 3.114 1.001 -0.120 1.00 0.00 C
|
| 35 |
+
HETATM 34 C13 UNL 1 3.443 2.116 0.813 1.00 0.00 C
|
| 36 |
+
HETATM 35 C14 UNL 1 3.612 1.339 -1.491 1.00 0.00 C
|
| 37 |
+
HETATM 36 C15 UNL 1 3.559 -0.367 0.342 1.00 0.00 C
|
| 38 |
+
HETATM 37 O14 UNL 1 3.073 -1.252 -0.662 1.00 0.00 O
|
| 39 |
+
HETATM 38 C16 UNL 1 5.005 -0.539 0.449 1.00 0.00 C
|
| 40 |
+
HETATM 39 O15 UNL 1 5.618 -1.314 -0.328 1.00 0.00 O
|
| 41 |
+
HETATM 40 N6 UNL 1 5.746 0.170 1.435 1.00 0.00 N
|
| 42 |
+
HETATM 41 C17 UNL 1 7.164 0.014 1.552 1.00 0.00 C
|
| 43 |
+
HETATM 42 C18 UNL 1 7.922 0.407 0.300 1.00 0.00 C
|
| 44 |
+
HETATM 43 C19 UNL 1 9.368 0.184 0.593 1.00 0.00 C
|
| 45 |
+
HETATM 44 O16 UNL 1 9.787 -0.249 1.696 1.00 0.00 O
|
| 46 |
+
HETATM 45 N7 UNL 1 10.315 0.473 -0.413 1.00 0.00 N
|
| 47 |
+
HETATM 46 C20 UNL 1 11.730 0.271 -0.169 1.00 0.00 C
|
| 48 |
+
HETATM 47 C21 UNL 1 12.503 0.665 -1.427 1.00 0.00 C
|
| 49 |
+
HETATM 48 O17 UNL 1 12.117 -0.102 -2.509 1.00 0.00 O
|
| 50 |
+
HETATM 49 H1 UNL 1 -5.475 3.631 1.607 1.00 0.00 H
|
| 51 |
+
HETATM 50 H2 UNL 1 -10.526 4.403 0.241 1.00 0.00 H
|
| 52 |
+
HETATM 51 H3 UNL 1 -10.264 4.930 1.919 1.00 0.00 H
|
| 53 |
+
HETATM 52 H4 UNL 1 -10.132 -0.662 0.033 1.00 0.00 H
|
| 54 |
+
HETATM 53 H5 UNL 1 -7.925 -1.980 0.392 1.00 0.00 H
|
| 55 |
+
HETATM 54 H6 UNL 1 -5.904 -0.154 -0.997 1.00 0.00 H
|
| 56 |
+
HETATM 55 H7 UNL 1 -7.428 -0.435 -2.594 1.00 0.00 H
|
| 57 |
+
HETATM 56 H8 UNL 1 -4.622 -2.063 -1.125 1.00 0.00 H
|
| 58 |
+
HETATM 57 H9 UNL 1 -5.650 -3.077 1.387 1.00 0.00 H
|
| 59 |
+
HETATM 58 H10 UNL 1 -3.988 -1.471 2.323 1.00 0.00 H
|
| 60 |
+
HETATM 59 H11 UNL 1 -3.320 -2.425 0.988 1.00 0.00 H
|
| 61 |
+
HETATM 60 H12 UNL 1 -6.421 -6.058 -1.580 1.00 0.00 H
|
| 62 |
+
HETATM 61 H13 UNL 1 -3.307 -4.809 -1.611 1.00 0.00 H
|
| 63 |
+
HETATM 62 H14 UNL 1 -2.180 0.623 3.153 1.00 0.00 H
|
| 64 |
+
HETATM 63 H15 UNL 1 -0.965 -2.057 -2.302 1.00 0.00 H
|
| 65 |
+
HETATM 64 H16 UNL 1 1.168 1.896 -0.572 1.00 0.00 H
|
| 66 |
+
HETATM 65 H17 UNL 1 1.158 0.767 0.817 1.00 0.00 H
|
| 67 |
+
HETATM 66 H18 UNL 1 3.174 1.934 1.870 1.00 0.00 H
|
| 68 |
+
HETATM 67 H19 UNL 1 4.464 2.544 0.672 1.00 0.00 H
|
| 69 |
+
HETATM 68 H20 UNL 1 2.765 2.975 0.510 1.00 0.00 H
|
| 70 |
+
HETATM 69 H21 UNL 1 4.703 1.542 -1.488 1.00 0.00 H
|
| 71 |
+
HETATM 70 H22 UNL 1 3.358 0.562 -2.250 1.00 0.00 H
|
| 72 |
+
HETATM 71 H23 UNL 1 3.098 2.266 -1.815 1.00 0.00 H
|
| 73 |
+
HETATM 72 H24 UNL 1 3.014 -0.628 1.267 1.00 0.00 H
|
| 74 |
+
HETATM 73 H25 UNL 1 2.829 -2.123 -0.276 1.00 0.00 H
|
| 75 |
+
HETATM 74 H26 UNL 1 5.267 0.829 2.115 1.00 0.00 H
|
| 76 |
+
HETATM 75 H27 UNL 1 7.436 -1.020 1.878 1.00 0.00 H
|
| 77 |
+
HETATM 76 H28 UNL 1 7.538 0.677 2.355 1.00 0.00 H
|
| 78 |
+
HETATM 77 H29 UNL 1 7.604 -0.123 -0.598 1.00 0.00 H
|
| 79 |
+
HETATM 78 H30 UNL 1 7.822 1.492 0.094 1.00 0.00 H
|
| 80 |
+
HETATM 79 H31 UNL 1 9.979 0.838 -1.344 1.00 0.00 H
|
| 81 |
+
HETATM 80 H32 UNL 1 12.023 1.030 0.604 1.00 0.00 H
|
| 82 |
+
HETATM 81 H33 UNL 1 11.963 -0.758 0.146 1.00 0.00 H
|
| 83 |
+
HETATM 82 H34 UNL 1 13.588 0.676 -1.244 1.00 0.00 H
|
| 84 |
+
HETATM 83 H35 UNL 1 12.219 1.739 -1.610 1.00 0.00 H
|
| 85 |
+
HETATM 84 H36 UNL 1 12.488 0.331 -3.325 1.00 0.00 H
|
| 86 |
+
CONECT 1 2 2 6
|
| 87 |
+
CONECT 2 3 49
|
| 88 |
+
CONECT 3 4 4
|
| 89 |
+
CONECT 4 5 10
|
| 90 |
+
CONECT 5 6 6 8
|
| 91 |
+
CONECT 6 7
|
| 92 |
+
CONECT 7 50 51
|
| 93 |
+
CONECT 8 9 9
|
| 94 |
+
CONECT 9 10 52
|
| 95 |
+
CONECT 10 11
|
| 96 |
+
CONECT 11 12 17 53
|
| 97 |
+
CONECT 12 13 14 54
|
| 98 |
+
CONECT 13 55
|
| 99 |
+
CONECT 14 15 16 56
|
| 100 |
+
CONECT 15 21
|
| 101 |
+
CONECT 16 17 18 57
|
| 102 |
+
CONECT 18 19 58 59
|
| 103 |
+
CONECT 19 24
|
| 104 |
+
CONECT 20 21 60
|
| 105 |
+
CONECT 21 22 22 23
|
| 106 |
+
CONECT 23 61
|
| 107 |
+
CONECT 24 25 25 26 27
|
| 108 |
+
CONECT 26 62
|
| 109 |
+
CONECT 27 28
|
| 110 |
+
CONECT 28 29 29 30 31
|
| 111 |
+
CONECT 30 63
|
| 112 |
+
CONECT 31 32
|
| 113 |
+
CONECT 32 33 64 65
|
| 114 |
+
CONECT 33 34 35 36
|
| 115 |
+
CONECT 34 66 67 68
|
| 116 |
+
CONECT 35 69 70 71
|
| 117 |
+
CONECT 36 37 38 72
|
| 118 |
+
CONECT 37 73
|
| 119 |
+
CONECT 38 39 39 40
|
| 120 |
+
CONECT 40 41 74
|
| 121 |
+
CONECT 41 42 75 76
|
| 122 |
+
CONECT 42 43 77 78
|
| 123 |
+
CONECT 43 44 44 45
|
| 124 |
+
CONECT 45 46 79
|
| 125 |
+
CONECT 46 47 80 81
|
| 126 |
+
CONECT 47 48 82 83
|
| 127 |
+
CONECT 48 84
|
| 128 |
+
END
|
6n94/6n94_ligand.mol2
ADDED
|
@@ -0,0 +1,200 @@
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|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Aug 2 16:11:00 2021
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
6n94_ligand
|
| 7 |
+
91 93 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N1 26.9890 22.0890 15.5960 N.ar 1 KGJ -0.2698
|
| 14 |
+
2 C2 26.4520 23.1910 14.9690 C.ar 1 KGJ 0.0533
|
| 15 |
+
3 N3 25.3440 23.7870 15.4100 N.ar 1 KGJ -0.2714
|
| 16 |
+
4 C4 24.7850 23.3140 16.5500 C.ar 1 KGJ 0.1613
|
| 17 |
+
5 C5 25.3250 22.1630 17.2940 C.ar 1 KGJ 0.1045
|
| 18 |
+
6 C6 26.5010 21.5690 16.7420 C.ar 1 KGJ 0.1298
|
| 19 |
+
7 N6 27.0560 20.5440 17.3970 N.pl3 1 KGJ -0.3152
|
| 20 |
+
8 N7 24.5250 21.9110 18.3690 N.2 1 KGJ -0.2958
|
| 21 |
+
9 C8 23.5620 22.8520 18.3470 C.2 1 KGJ 0.1123
|
| 22 |
+
10 N9 23.7410 23.6760 17.2560 N.pl3 1 KGJ -0.1919
|
| 23 |
+
11 C1' 22.9250 24.8630 16.8360 C.3 1 KGJ 0.2013
|
| 24 |
+
12 C2' 21.4920 24.4370 16.5340 C.3 1 KGJ 0.1432
|
| 25 |
+
13 O2' 21.2830 23.7860 15.2410 O.3 1 KGJ -0.3832
|
| 26 |
+
14 C3' 20.8360 25.7900 16.7550 C.3 1 KGJ 0.1487
|
| 27 |
+
15 O3' 20.9160 26.5220 15.5390 O.3 1 KGJ -0.2674
|
| 28 |
+
16 C4' 21.6390 26.4600 17.8870 C.3 1 KGJ 0.1235
|
| 29 |
+
17 O4' 22.9970 25.9200 17.8630 O.3 1 KGJ -0.3360
|
| 30 |
+
18 C5' 20.9750 26.1700 19.2300 C.3 1 KGJ 0.1131
|
| 31 |
+
19 O5' 20.5170 24.8180 19.1570 O.3 1 KGJ -0.2476
|
| 32 |
+
20 O31 20.2920 27.9820 13.7430 O.co2 1 KGJ -0.5537
|
| 33 |
+
21 P3 19.7040 27.5230 15.0580 P.3 1 KGJ 0.2013
|
| 34 |
+
22 O32 19.7220 28.6580 16.0770 O.co2 1 KGJ -0.5537
|
| 35 |
+
23 O33 18.4600 26.6390 15.0630 O.co2 1 KGJ -0.5537
|
| 36 |
+
24 P1 19.1120 24.1910 19.5670 P.3 1 KGJ 0.2972
|
| 37 |
+
25 O11 18.8330 22.7890 19.0500 O.co2 1 KGJ -0.6127
|
| 38 |
+
26 O12 18.2320 25.3080 19.0480 O.co2 1 KGJ -0.6127
|
| 39 |
+
27 O6 18.9040 24.0510 21.1810 O.3 1 KGJ -0.1319
|
| 40 |
+
28 P2 18.3440 22.8280 22.0860 P.3 1 KGJ 0.2971
|
| 41 |
+
29 O21 16.9470 22.4750 21.6960 O.co2 1 KGJ -0.6127
|
| 42 |
+
30 O22 18.4220 23.4710 23.4340 O.co2 1 KGJ -0.6127
|
| 43 |
+
31 O7 19.1620 21.4300 22.1540 O.3 1 KGJ -0.2496
|
| 44 |
+
32 CPB 20.5110 21.4550 22.5120 C.3 1 KGJ 0.0936
|
| 45 |
+
33 CPA 21.1140 20.1930 21.9730 C.3 1 KGJ 0.0367
|
| 46 |
+
34 CP9 20.5470 19.0110 22.7500 C.3 1 KGJ -0.0528
|
| 47 |
+
35 CP8 22.6070 20.3090 22.2570 C.3 1 KGJ -0.0528
|
| 48 |
+
36 CP7 20.8470 20.0610 20.4560 C.3 1 KGJ 0.1510
|
| 49 |
+
37 OP3 21.2210 21.2500 19.7870 O.3 1 KGJ -0.3708
|
| 50 |
+
38 CP6 21.6580 18.9680 19.8660 C.2 1 KGJ 0.2057
|
| 51 |
+
39 OP2 21.4560 17.7810 20.1660 O.2 1 KGJ -0.3942
|
| 52 |
+
40 NP2 22.6750 19.3640 19.1120 N.am 1 KGJ -0.2826
|
| 53 |
+
41 CP5 23.5810 18.3880 18.5530 C.3 1 KGJ 0.0477
|
| 54 |
+
42 CP4 24.4410 17.7720 19.6250 C.3 1 KGJ 0.0574
|
| 55 |
+
43 CP3 25.4120 16.8120 18.9790 C.2 1 KGJ 0.1780
|
| 56 |
+
44 OP1 24.9810 15.7890 18.5110 O.2 1 KGJ -0.3970
|
| 57 |
+
45 NP1 26.6960 17.1300 18.9280 N.am 1 KGJ -0.2850
|
| 58 |
+
46 CP2 27.7080 16.2650 18.4210 C.3 1 KGJ 0.0510
|
| 59 |
+
47 CP1 28.4350 16.8130 17.2530 C.3 1 KGJ 0.0511
|
| 60 |
+
48 N 29.3000 15.7140 16.8120 N.am 1 KGJ -0.2827
|
| 61 |
+
49 CS1 30.7080 15.6340 17.2300 C.2 1 KGJ 0.2144
|
| 62 |
+
50 OS1 31.2120 16.4200 18.0090 O.2 1 KGJ -0.3940
|
| 63 |
+
51 CS2 31.5410 14.5890 16.5870 C.3 1 KGJ 0.2612
|
| 64 |
+
52 CS3 33.0430 14.7160 16.7310 C.3 1 KGJ -0.0118
|
| 65 |
+
53 NS4 31.0270 13.6810 15.8460 N.2 1 KGJ 0.3129
|
| 66 |
+
54 OS4 29.8500 13.7100 15.5380 O.2 1 KGJ 0.1890
|
| 67 |
+
55 OS5 31.7400 12.8490 15.3370 O.2 1 KGJ 0.1890
|
| 68 |
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56 H1 26.9459 23.5865 14.0888 H 1 KGJ 0.0996
|
| 69 |
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57 H2 26.6291 20.1977 18.2680 H 1 KGJ 0.1820
|
| 70 |
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58 H3 27.9105 20.1007 17.0306 H 1 KGJ 0.1820
|
| 71 |
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59 H4 22.7625 22.9478 19.0802 H 1 KGJ 0.1349
|
| 72 |
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60 H5 23.3573 25.2667 15.9086 H 1 KGJ 0.0996
|
| 73 |
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61 H6 21.1406 23.7261 17.2963 H 1 KGJ 0.0680
|
| 74 |
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62 H7 21.5375 24.3794 14.5441 H 1 KGJ 0.2101
|
| 75 |
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63 H8 19.7830 25.6753 17.0516 H 1 KGJ 0.0704
|
| 76 |
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64 H9 21.6718 27.5476 17.7255 H 1 KGJ 0.0654
|
| 77 |
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65 H10 20.1280 26.8525 19.3933 H 1 KGJ 0.0648
|
| 78 |
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66 H11 21.7011 26.2843 20.0484 H 1 KGJ 0.0648
|
| 79 |
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67 H12 20.6138 21.4887 23.6067 H 1 KGJ 0.0628
|
| 80 |
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68 H13 21.0059 22.3323 22.0701 H 1 KGJ 0.0628
|
| 81 |
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69 H14 20.9813 18.0767 22.3647 H 1 KGJ 0.0238
|
| 82 |
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70 H15 19.4539 18.9839 22.6303 H 1 KGJ 0.0238
|
| 83 |
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71 H16 20.7966 19.1191 23.8158 H 1 KGJ 0.0238
|
| 84 |
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72 H17 23.0214 21.1611 21.6983 H 1 KGJ 0.0238
|
| 85 |
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73 H18 23.1129 19.3840 21.9433 H 1 KGJ 0.0238
|
| 86 |
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74 H19 22.7642 20.4657 23.3344 H 1 KGJ 0.0238
|
| 87 |
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|
| 88 |
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76 H21 20.7150 21.9774 20.1296 H 1 KGJ 0.2133
|
| 89 |
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77 H22 22.8143 20.3375 18.9308 H 1 KGJ 0.1853
|
| 90 |
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78 H23 24.2278 18.8807 17.8122 H 1 KGJ 0.0545
|
| 91 |
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79 H24 22.9974 17.5959 18.0611 H 1 KGJ 0.0545
|
| 92 |
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80 H25 23.8067 17.2297 20.3416 H 1 KGJ 0.0522
|
| 93 |
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81 H26 24.9971 18.5614 20.1518 H 1 KGJ 0.0522
|
| 94 |
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82 H27 26.9717 18.0302 19.2651 H 1 KGJ 0.1851
|
| 95 |
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83 H28 27.2360 15.3175 18.1219 H 1 KGJ 0.0540
|
| 96 |
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84 H29 28.4355 16.0749 19.2239 H 1 KGJ 0.0540
|
| 97 |
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85 H30 29.0352 17.6878 17.5437 H 1 KGJ 0.0540
|
| 98 |
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86 H31 27.7323 17.0987 16.4564 H 1 KGJ 0.0540
|
| 99 |
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87 H32 28.9251 15.0047 16.2151 H 1 KGJ 0.1852
|
| 100 |
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88 H33 31.4715 13.9381 17.4710 H 1 KGJ 0.0933
|
| 101 |
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89 H34 33.2772 15.5520 17.4065 H 1 KGJ 0.0282
|
| 102 |
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90 H35 33.4913 14.9052 15.7445 H 1 KGJ 0.0282
|
| 103 |
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91 H36 33.4517 13.7832 17.1467 H 1 KGJ 0.0282
|
| 104 |
+
@<TRIPOS>BOND
|
| 105 |
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1 1 2 ar
|
| 106 |
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2 1 6 ar
|
| 107 |
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3 2 3 ar
|
| 108 |
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4 3 4 ar
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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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| 171 |
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| 172 |
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| 174 |
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|
| 175 |
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|
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|
| 178 |
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|
| 179 |
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|
| 180 |
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|
| 181 |
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|
| 182 |
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|
| 183 |
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|
| 184 |
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|
| 185 |
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|
| 186 |
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|
| 187 |
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|
| 188 |
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|
| 189 |
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|
| 190 |
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|
| 191 |
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|
| 192 |
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|
| 193 |
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|
| 194 |
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|
| 195 |
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|
| 196 |
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|
| 197 |
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|
| 198 |
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@<TRIPOS>SUBSTRUCTURE
|
| 199 |
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1 KGJ 1
|
| 200 |
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|
6n94/6n94_ligand.sdf
ADDED
|
@@ -0,0 +1,198 @@
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|
| 1 |
+
6n94_ligand
|
| 2 |
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-I-interpret-
|
| 3 |
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| 4 |
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|
| 117 |
+
14 16 1 0 0 0
|
| 118 |
+
15 21 1 0 0 0
|
| 119 |
+
16 17 1 0 0 0
|
| 120 |
+
16 18 1 0 0 0
|
| 121 |
+
18 19 1 0 0 0
|
| 122 |
+
19 24 1 0 0 0
|
| 123 |
+
21 20 2 0 0 0
|
| 124 |
+
21 22 1 0 0 0
|
| 125 |
+
21 23 1 0 0 0
|
| 126 |
+
24 25 1 0 0 0
|
| 127 |
+
24 26 2 0 0 0
|
| 128 |
+
24 27 1 0 0 0
|
| 129 |
+
27 28 1 0 0 0
|
| 130 |
+
28 29 2 0 0 0
|
| 131 |
+
28 30 1 0 0 0
|
| 132 |
+
28 31 1 0 0 0
|
| 133 |
+
31 32 1 0 0 0
|
| 134 |
+
32 33 1 0 0 0
|
| 135 |
+
33 34 1 0 0 0
|
| 136 |
+
33 35 1 0 0 0
|
| 137 |
+
33 36 1 0 0 0
|
| 138 |
+
36 37 1 0 0 0
|
| 139 |
+
36 38 1 0 0 0
|
| 140 |
+
38 39 2 0 0 0
|
| 141 |
+
38 40 1 0 0 0
|
| 142 |
+
40 41 1 0 0 0
|
| 143 |
+
41 42 1 0 0 0
|
| 144 |
+
42 43 1 0 0 0
|
| 145 |
+
43 44 2 0 0 0
|
| 146 |
+
43 45 1 0 0 0
|
| 147 |
+
45 46 1 0 0 0
|
| 148 |
+
46 47 1 0 0 0
|
| 149 |
+
47 48 1 0 0 0
|
| 150 |
+
48 49 1 0 0 0
|
| 151 |
+
49 50 2 0 0 0
|
| 152 |
+
49 51 1 0 0 0
|
| 153 |
+
51 52 1 0 0 0
|
| 154 |
+
51 53 1 0 0 0
|
| 155 |
+
53 54 2 0 0 0
|
| 156 |
+
53 55 2 0 0 0
|
| 157 |
+
2 56 1 0 0 0
|
| 158 |
+
7 57 1 0 0 0
|
| 159 |
+
7 58 1 0 0 0
|
| 160 |
+
9 59 1 0 0 0
|
| 161 |
+
11 60 1 0 0 0
|
| 162 |
+
12 61 1 0 0 0
|
| 163 |
+
13 62 1 0 0 0
|
| 164 |
+
14 63 1 0 0 0
|
| 165 |
+
16 64 1 0 0 0
|
| 166 |
+
18 65 1 0 0 0
|
| 167 |
+
18 66 1 0 0 0
|
| 168 |
+
22 67 1 0 0 0
|
| 169 |
+
23 68 1 0 0 0
|
| 170 |
+
25 69 1 0 0 0
|
| 171 |
+
30 70 1 0 0 0
|
| 172 |
+
32 71 1 0 0 0
|
| 173 |
+
32 72 1 0 0 0
|
| 174 |
+
34 73 1 0 0 0
|
| 175 |
+
34 74 1 0 0 0
|
| 176 |
+
34 75 1 0 0 0
|
| 177 |
+
35 76 1 0 0 0
|
| 178 |
+
35 77 1 0 0 0
|
| 179 |
+
35 78 1 0 0 0
|
| 180 |
+
36 79 1 0 0 0
|
| 181 |
+
37 80 1 0 0 0
|
| 182 |
+
40 81 1 0 0 0
|
| 183 |
+
41 82 1 0 0 0
|
| 184 |
+
41 83 1 0 0 0
|
| 185 |
+
42 84 1 0 0 0
|
| 186 |
+
42 85 1 0 0 0
|
| 187 |
+
45 86 1 0 0 0
|
| 188 |
+
46 87 1 0 0 0
|
| 189 |
+
46 88 1 0 0 0
|
| 190 |
+
47 89 1 0 0 0
|
| 191 |
+
47 90 1 0 0 0
|
| 192 |
+
48 91 1 0 0 0
|
| 193 |
+
51 92 1 0 0 0
|
| 194 |
+
52 93 1 0 0 0
|
| 195 |
+
52 94 1 0 0 0
|
| 196 |
+
52 95 1 0 0 0
|
| 197 |
+
M END
|
| 198 |
+
$$$$
|
6n94/6n94_protein_alphafold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6n94/6n94_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6n94/6n94_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6n94/6n94_rdkit_ligand.pdb
ADDED
|
@@ -0,0 +1,144 @@
|
|
|
|
|
|
|
|
|
|
|
|
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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 |
+
COMPND 6n94_ligand
|
| 2 |
+
HETATM 1 N1 UNL 1 -11.856 1.995 0.196 1.00 0.00 N
|
| 3 |
+
HETATM 2 C1 UNL 1 -10.681 2.009 -0.484 1.00 0.00 C
|
| 4 |
+
HETATM 3 N2 UNL 1 -9.849 0.956 -0.415 1.00 0.00 N
|
| 5 |
+
HETATM 4 C2 UNL 1 -10.187 -0.103 0.327 1.00 0.00 C
|
| 6 |
+
HETATM 5 C3 UNL 1 -11.381 -0.132 1.024 1.00 0.00 C
|
| 7 |
+
HETATM 6 C4 UNL 1 -12.225 0.947 0.949 1.00 0.00 C
|
| 8 |
+
HETATM 7 N3 UNL 1 -13.448 0.920 1.661 1.00 0.00 N
|
| 9 |
+
HETATM 8 N4 UNL 1 -11.441 -1.298 1.661 1.00 0.00 N
|
| 10 |
+
HETATM 9 C5 UNL 1 -10.308 -1.993 1.373 1.00 0.00 C
|
| 11 |
+
HETATM 10 N5 UNL 1 -9.529 -1.244 0.541 1.00 0.00 N
|
| 12 |
+
HETATM 11 C6 UNL 1 -8.269 -1.690 0.050 1.00 0.00 C
|
| 13 |
+
HETATM 12 C7 UNL 1 -7.981 -1.275 -1.381 1.00 0.00 C
|
| 14 |
+
HETATM 13 O1 UNL 1 -8.762 -1.949 -2.292 1.00 0.00 O
|
| 15 |
+
HETATM 14 C8 UNL 1 -6.516 -1.654 -1.467 1.00 0.00 C
|
| 16 |
+
HETATM 15 O2 UNL 1 -6.440 -3.013 -1.694 1.00 0.00 O
|
| 17 |
+
HETATM 16 C9 UNL 1 -6.068 -1.340 -0.053 1.00 0.00 C
|
| 18 |
+
HETATM 17 O3 UNL 1 -7.180 -1.136 0.713 1.00 0.00 O
|
| 19 |
+
HETATM 18 C10 UNL 1 -5.192 -0.107 -0.122 1.00 0.00 C
|
| 20 |
+
HETATM 19 O4 UNL 1 -4.064 -0.386 -0.926 1.00 0.00 O
|
| 21 |
+
HETATM 20 O5 UNL 1 -4.051 -3.551 -2.723 1.00 0.00 O
|
| 22 |
+
HETATM 21 P1 UNL 1 -5.522 -3.395 -3.057 1.00 0.00 P
|
| 23 |
+
HETATM 22 O6 UNL 1 -5.783 -2.233 -4.244 1.00 0.00 O
|
| 24 |
+
HETATM 23 O7 UNL 1 -6.059 -4.883 -3.654 1.00 0.00 O
|
| 25 |
+
HETATM 24 P2 UNL 1 -3.063 0.965 -1.039 1.00 0.00 P
|
| 26 |
+
HETATM 25 O8 UNL 1 -3.102 1.933 0.321 1.00 0.00 O
|
| 27 |
+
HETATM 26 O9 UNL 1 -3.571 1.805 -2.209 1.00 0.00 O
|
| 28 |
+
HETATM 27 O10 UNL 1 -1.505 0.452 -1.443 1.00 0.00 O
|
| 29 |
+
HETATM 28 P3 UNL 1 -0.695 -0.181 -0.101 1.00 0.00 P
|
| 30 |
+
HETATM 29 O11 UNL 1 0.209 -1.287 -0.593 1.00 0.00 O
|
| 31 |
+
HETATM 30 O12 UNL 1 -1.777 -0.826 1.033 1.00 0.00 O
|
| 32 |
+
HETATM 31 O13 UNL 1 0.225 0.985 0.678 1.00 0.00 O
|
| 33 |
+
HETATM 32 C11 UNL 1 1.140 1.596 -0.137 1.00 0.00 C
|
| 34 |
+
HETATM 33 C12 UNL 1 1.929 2.622 0.600 1.00 0.00 C
|
| 35 |
+
HETATM 34 C13 UNL 1 0.955 3.681 1.159 1.00 0.00 C
|
| 36 |
+
HETATM 35 C14 UNL 1 2.840 3.416 -0.331 1.00 0.00 C
|
| 37 |
+
HETATM 36 C15 UNL 1 2.717 2.129 1.752 1.00 0.00 C
|
| 38 |
+
HETATM 37 O14 UNL 1 1.991 1.553 2.756 1.00 0.00 O
|
| 39 |
+
HETATM 38 C16 UNL 1 3.823 1.197 1.285 1.00 0.00 C
|
| 40 |
+
HETATM 39 O15 UNL 1 4.509 1.622 0.346 1.00 0.00 O
|
| 41 |
+
HETATM 40 N6 UNL 1 4.038 -0.035 1.876 1.00 0.00 N
|
| 42 |
+
HETATM 41 C17 UNL 1 5.003 -1.022 1.586 1.00 0.00 C
|
| 43 |
+
HETATM 42 C18 UNL 1 6.441 -0.705 1.727 1.00 0.00 C
|
| 44 |
+
HETATM 43 C19 UNL 1 7.103 0.181 0.776 1.00 0.00 C
|
| 45 |
+
HETATM 44 O16 UNL 1 6.712 0.235 -0.425 1.00 0.00 O
|
| 46 |
+
HETATM 45 N7 UNL 1 8.204 1.004 1.184 1.00 0.00 N
|
| 47 |
+
HETATM 46 C20 UNL 1 8.830 1.861 0.214 1.00 0.00 C
|
| 48 |
+
HETATM 47 C21 UNL 1 9.434 1.132 -0.948 1.00 0.00 C
|
| 49 |
+
HETATM 48 N8 UNL 1 10.456 0.194 -0.536 1.00 0.00 N
|
| 50 |
+
HETATM 49 C22 UNL 1 11.125 -0.574 -1.512 1.00 0.00 C
|
| 51 |
+
HETATM 50 O17 UNL 1 10.811 -0.423 -2.731 1.00 0.00 O
|
| 52 |
+
HETATM 51 C23 UNL 1 12.183 -1.555 -1.167 1.00 0.00 C
|
| 53 |
+
HETATM 52 C24 UNL 1 11.788 -2.928 -1.679 1.00 0.00 C
|
| 54 |
+
HETATM 53 N9 UNL 1 12.446 -1.605 0.250 1.00 0.00 N1+
|
| 55 |
+
HETATM 54 O18 UNL 1 12.880 -0.501 0.926 1.00 0.00 O1-
|
| 56 |
+
HETATM 55 O19 UNL 1 12.272 -2.679 0.865 1.00 0.00 O
|
| 57 |
+
HETATM 56 H1 UNL 1 -10.462 2.906 -1.072 1.00 0.00 H
|
| 58 |
+
HETATM 57 H2 UNL 1 -14.376 1.049 1.183 1.00 0.00 H
|
| 59 |
+
HETATM 58 H3 UNL 1 -13.471 0.773 2.681 1.00 0.00 H
|
| 60 |
+
HETATM 59 H4 UNL 1 -10.078 -2.962 1.743 1.00 0.00 H
|
| 61 |
+
HETATM 60 H5 UNL 1 -8.161 -2.800 0.076 1.00 0.00 H
|
| 62 |
+
HETATM 61 H6 UNL 1 -8.042 -0.172 -1.474 1.00 0.00 H
|
| 63 |
+
HETATM 62 H7 UNL 1 -9.059 -1.262 -2.970 1.00 0.00 H
|
| 64 |
+
HETATM 63 H8 UNL 1 -5.963 -1.055 -2.217 1.00 0.00 H
|
| 65 |
+
HETATM 64 H9 UNL 1 -5.453 -2.155 0.378 1.00 0.00 H
|
| 66 |
+
HETATM 65 H10 UNL 1 -5.729 0.734 -0.640 1.00 0.00 H
|
| 67 |
+
HETATM 66 H11 UNL 1 -4.896 0.224 0.893 1.00 0.00 H
|
| 68 |
+
HETATM 67 H12 UNL 1 -4.992 -2.186 -4.841 1.00 0.00 H
|
| 69 |
+
HETATM 68 H13 UNL 1 -6.618 -5.365 -3.009 1.00 0.00 H
|
| 70 |
+
HETATM 69 H14 UNL 1 -3.279 1.438 1.160 1.00 0.00 H
|
| 71 |
+
HETATM 70 H15 UNL 1 -1.787 -0.301 1.872 1.00 0.00 H
|
| 72 |
+
HETATM 71 H16 UNL 1 1.794 0.784 -0.553 1.00 0.00 H
|
| 73 |
+
HETATM 72 H17 UNL 1 0.675 2.086 -1.025 1.00 0.00 H
|
| 74 |
+
HETATM 73 H18 UNL 1 1.528 4.598 1.348 1.00 0.00 H
|
| 75 |
+
HETATM 74 H19 UNL 1 0.201 3.900 0.375 1.00 0.00 H
|
| 76 |
+
HETATM 75 H20 UNL 1 0.541 3.310 2.096 1.00 0.00 H
|
| 77 |
+
HETATM 76 H21 UNL 1 2.271 4.262 -0.782 1.00 0.00 H
|
| 78 |
+
HETATM 77 H22 UNL 1 3.218 2.798 -1.152 1.00 0.00 H
|
| 79 |
+
HETATM 78 H23 UNL 1 3.690 3.775 0.274 1.00 0.00 H
|
| 80 |
+
HETATM 79 H24 UNL 1 3.255 3.005 2.193 1.00 0.00 H
|
| 81 |
+
HETATM 80 H25 UNL 1 1.594 0.715 2.478 1.00 0.00 H
|
| 82 |
+
HETATM 81 H26 UNL 1 3.324 -0.242 2.707 1.00 0.00 H
|
| 83 |
+
HETATM 82 H27 UNL 1 4.764 -1.921 2.255 1.00 0.00 H
|
| 84 |
+
HETATM 83 H28 UNL 1 4.800 -1.374 0.510 1.00 0.00 H
|
| 85 |
+
HETATM 84 H29 UNL 1 7.067 -1.661 1.772 1.00 0.00 H
|
| 86 |
+
HETATM 85 H30 UNL 1 6.545 -0.221 2.762 1.00 0.00 H
|
| 87 |
+
HETATM 86 H31 UNL 1 8.520 0.958 2.173 1.00 0.00 H
|
| 88 |
+
HETATM 87 H32 UNL 1 9.571 2.543 0.709 1.00 0.00 H
|
| 89 |
+
HETATM 88 H33 UNL 1 8.032 2.554 -0.178 1.00 0.00 H
|
| 90 |
+
HETATM 89 H34 UNL 1 9.900 1.932 -1.599 1.00 0.00 H
|
| 91 |
+
HETATM 90 H35 UNL 1 8.659 0.651 -1.558 1.00 0.00 H
|
| 92 |
+
HETATM 91 H36 UNL 1 10.677 0.105 0.472 1.00 0.00 H
|
| 93 |
+
HETATM 92 H37 UNL 1 13.110 -1.246 -1.733 1.00 0.00 H
|
| 94 |
+
HETATM 93 H38 UNL 1 11.175 -2.856 -2.605 1.00 0.00 H
|
| 95 |
+
HETATM 94 H39 UNL 1 11.185 -3.494 -0.945 1.00 0.00 H
|
| 96 |
+
HETATM 95 H40 UNL 1 12.709 -3.514 -1.958 1.00 0.00 H
|
| 97 |
+
CONECT 1 2 2 6
|
| 98 |
+
CONECT 2 3 56
|
| 99 |
+
CONECT 3 4 4
|
| 100 |
+
CONECT 4 5 10
|
| 101 |
+
CONECT 5 6 6 8
|
| 102 |
+
CONECT 6 7
|
| 103 |
+
CONECT 7 57 58
|
| 104 |
+
CONECT 8 9 9
|
| 105 |
+
CONECT 9 10 59
|
| 106 |
+
CONECT 10 11
|
| 107 |
+
CONECT 11 12 17 60
|
| 108 |
+
CONECT 12 13 14 61
|
| 109 |
+
CONECT 13 62
|
| 110 |
+
CONECT 14 15 16 63
|
| 111 |
+
CONECT 15 21
|
| 112 |
+
CONECT 16 17 18 64
|
| 113 |
+
CONECT 18 19 65 66
|
| 114 |
+
CONECT 19 24
|
| 115 |
+
CONECT 20 21 21
|
| 116 |
+
CONECT 21 22 23
|
| 117 |
+
CONECT 22 67
|
| 118 |
+
CONECT 23 68
|
| 119 |
+
CONECT 24 25 26 26 27
|
| 120 |
+
CONECT 25 69
|
| 121 |
+
CONECT 27 28
|
| 122 |
+
CONECT 28 29 29 30 31
|
| 123 |
+
CONECT 30 70
|
| 124 |
+
CONECT 31 32
|
| 125 |
+
CONECT 32 33 71 72
|
| 126 |
+
CONECT 33 34 35 36
|
| 127 |
+
CONECT 34 73 74 75
|
| 128 |
+
CONECT 35 76 77 78
|
| 129 |
+
CONECT 36 37 38 79
|
| 130 |
+
CONECT 37 80
|
| 131 |
+
CONECT 38 39 39 40
|
| 132 |
+
CONECT 40 41 81
|
| 133 |
+
CONECT 41 42 82 83
|
| 134 |
+
CONECT 42 43 84 85
|
| 135 |
+
CONECT 43 44 44 45
|
| 136 |
+
CONECT 45 46 86
|
| 137 |
+
CONECT 46 47 87 88
|
| 138 |
+
CONECT 47 48 89 90
|
| 139 |
+
CONECT 48 49 91
|
| 140 |
+
CONECT 49 50 50 51
|
| 141 |
+
CONECT 51 52 53 92
|
| 142 |
+
CONECT 52 93 94 95
|
| 143 |
+
CONECT 53 54 55 55
|
| 144 |
+
END
|
6n96/6n96_ligand.mol2
ADDED
|
@@ -0,0 +1,102 @@
|
|
|
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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 Aug 2 16:11:00 2021
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
6n96_ligand
|
| 7 |
+
42 44 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C2 30.1560 -21.1030 38.8560 C.ar 1 LCV 0.0533
|
| 14 |
+
2 C4 32.3180 -21.9400 39.0960 C.ar 1 LCV 0.1613
|
| 15 |
+
3 C5 32.7800 -21.1140 37.9540 C.ar 1 LCV 0.1045
|
| 16 |
+
4 C6 31.7610 -20.2610 37.3160 C.ar 1 LCV 0.1298
|
| 17 |
+
5 N1 30.5130 -20.3160 37.8040 N.ar 1 LCV -0.2698
|
| 18 |
+
6 O6 36.1130 -21.4810 45.4430 O.3 1 LCV -0.1548
|
| 19 |
+
7 O7 35.4370 -19.8750 47.3370 O.co2 1 LCV -0.5891
|
| 20 |
+
8 P2 35.8950 -19.9160 45.7920 P.3 1 LCV 0.2069
|
| 21 |
+
9 O21 34.7920 -19.3160 44.9910 O.co2 1 LCV -0.5891
|
| 22 |
+
10 O22 37.1910 -19.1020 45.8310 O.co2 1 LCV -0.5891
|
| 23 |
+
11 P1 36.7370 -22.1650 44.1230 P.3 1 LCV 0.3276
|
| 24 |
+
12 O11 37.6360 -21.1700 43.4900 O.co2 1 LCV -0.5556
|
| 25 |
+
13 O12 37.3480 -23.5160 44.5080 O.co2 1 LCV -0.5556
|
| 26 |
+
14 O5' 35.4960 -22.5180 43.1530 O.3 1 LCV -0.2436
|
| 27 |
+
15 C5' 34.2090 -22.6260 43.7600 C.3 1 LCV 0.1135
|
| 28 |
+
16 C4' 33.4680 -23.6440 42.9420 C.3 1 LCV 0.1236
|
| 29 |
+
17 O4' 32.8580 -22.9280 41.8570 O.3 1 LCV -0.3360
|
| 30 |
+
18 C1' 33.2470 -23.5530 40.6390 C.3 1 LCV 0.2013
|
| 31 |
+
19 C2' 34.5180 -24.3100 40.8650 C.3 1 LCV 0.1432
|
| 32 |
+
20 O2' 34.4260 -25.4810 40.0500 O.3 1 LCV -0.3832
|
| 33 |
+
21 C3' 34.3920 -24.6900 42.3200 C.3 1 LCV 0.1487
|
| 34 |
+
22 O3' 33.7610 -25.9420 42.1730 O.3 1 LCV -0.2674
|
| 35 |
+
23 P3 33.8660 -27.1890 43.1830 P.3 1 LCV 0.2013
|
| 36 |
+
24 O31 32.8350 -26.8220 44.2170 O.co2 1 LCV -0.5537
|
| 37 |
+
25 O32 33.4830 -28.4560 42.4400 O.co2 1 LCV -0.5537
|
| 38 |
+
26 O33 35.2550 -27.3990 43.7760 O.co2 1 LCV -0.5537
|
| 39 |
+
27 N9 33.3710 -22.6070 39.5130 N.pl3 1 LCV -0.1919
|
| 40 |
+
28 C8 34.4520 -22.2760 38.7480 C.2 1 LCV 0.1123
|
| 41 |
+
29 N7 34.0920 -21.3730 37.7810 N.2 1 LCV -0.2958
|
| 42 |
+
30 N6 32.0530 -19.4660 36.2740 N.pl3 1 LCV -0.3152
|
| 43 |
+
31 N3 31.0320 -21.9310 39.4960 N.ar 1 LCV -0.2714
|
| 44 |
+
32 H1 29.1289 -21.0705 39.2011 H 1 LCV 0.0996
|
| 45 |
+
33 H2 33.6881 -21.6575 43.7333 H 1 LCV 0.0648
|
| 46 |
+
34 H3 34.3021 -22.9637 44.8027 H 1 LCV 0.0648
|
| 47 |
+
35 H4 32.7088 -24.1413 43.5635 H 1 LCV 0.0654
|
| 48 |
+
36 H5 32.4636 -24.2767 40.3700 H 1 LCV 0.0996
|
| 49 |
+
37 H6 35.4258 -23.7268 40.6510 H 1 LCV 0.0680
|
| 50 |
+
38 H7 33.6694 -25.9910 40.3146 H 1 LCV 0.2101
|
| 51 |
+
39 H8 35.3504 -24.7544 42.8561 H 1 LCV 0.0704
|
| 52 |
+
40 H9 35.4568 -22.6725 38.8860 H 1 LCV 0.1349
|
| 53 |
+
41 H10 31.3182 -18.8817 35.8502 H 1 LCV 0.1820
|
| 54 |
+
42 H11 33.0118 -19.4405 35.8985 H 1 LCV 0.1820
|
| 55 |
+
@<TRIPOS>BOND
|
| 56 |
+
1 1 5 ar
|
| 57 |
+
2 31 1 ar
|
| 58 |
+
3 2 3 ar
|
| 59 |
+
4 27 2 1
|
| 60 |
+
5 2 31 ar
|
| 61 |
+
6 3 4 ar
|
| 62 |
+
7 3 29 1
|
| 63 |
+
8 4 5 ar
|
| 64 |
+
9 4 30 1
|
| 65 |
+
10 6 8 1
|
| 66 |
+
11 11 6 1
|
| 67 |
+
12 8 7 ar
|
| 68 |
+
13 8 9 ar
|
| 69 |
+
14 8 10 ar
|
| 70 |
+
15 11 12 ar
|
| 71 |
+
16 11 13 ar
|
| 72 |
+
17 14 11 1
|
| 73 |
+
18 15 14 1
|
| 74 |
+
19 16 15 1
|
| 75 |
+
20 17 16 1
|
| 76 |
+
21 16 21 1
|
| 77 |
+
22 18 17 1
|
| 78 |
+
23 18 19 1
|
| 79 |
+
24 18 27 1
|
| 80 |
+
25 19 20 1
|
| 81 |
+
26 19 21 1
|
| 82 |
+
27 21 22 1
|
| 83 |
+
28 22 23 1
|
| 84 |
+
29 23 24 ar
|
| 85 |
+
30 23 25 ar
|
| 86 |
+
31 23 26 ar
|
| 87 |
+
32 27 28 1
|
| 88 |
+
33 28 29 2
|
| 89 |
+
34 1 32 1
|
| 90 |
+
35 15 33 1
|
| 91 |
+
36 15 34 1
|
| 92 |
+
37 16 35 1
|
| 93 |
+
38 18 36 1
|
| 94 |
+
39 19 37 1
|
| 95 |
+
40 20 38 1
|
| 96 |
+
41 21 39 1
|
| 97 |
+
42 28 40 1
|
| 98 |
+
43 30 41 1
|
| 99 |
+
44 30 42 1
|
| 100 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 101 |
+
1 LCV 1
|
| 102 |
+
|
6n96/6n96_ligand.sdf
ADDED
|
@@ -0,0 +1,102 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6n96_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
47 49 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
30.1560 -21.1030 38.8560 C 0 0 0 0 0
|
| 6 |
+
32.3180 -21.9400 39.0960 C 0 0 0 0 0
|
| 7 |
+
32.7800 -21.1140 37.9540 C 0 0 0 0 0
|
| 8 |
+
31.7610 -20.2610 37.3160 C 0 0 0 0 0
|
| 9 |
+
30.5130 -20.3160 37.8040 N 0 0 0 0 0
|
| 10 |
+
36.1130 -21.4810 45.4430 O 0 0 0 0 0
|
| 11 |
+
35.4370 -19.8750 47.3370 O 0 0 0 0 0
|
| 12 |
+
35.8950 -19.9160 45.7920 P 0 0 0 0 0
|
| 13 |
+
34.7920 -19.3160 44.9910 O 0 0 0 0 0
|
| 14 |
+
37.1910 -19.1020 45.8310 O 0 0 0 0 0
|
| 15 |
+
36.7370 -22.1650 44.1230 P 0 0 0 0 0
|
| 16 |
+
37.6360 -21.1700 43.4900 O 0 0 0 0 0
|
| 17 |
+
37.3480 -23.5160 44.5080 O 0 0 0 0 0
|
| 18 |
+
35.4960 -22.5180 43.1530 O 0 0 0 0 0
|
| 19 |
+
34.2090 -22.6260 43.7600 C 0 0 0 0 0
|
| 20 |
+
33.4680 -23.6440 42.9420 C 0 0 0 0 0
|
| 21 |
+
32.8580 -22.9280 41.8570 O 0 0 0 0 0
|
| 22 |
+
33.2470 -23.5530 40.6390 C 0 0 0 0 0
|
| 23 |
+
34.5180 -24.3100 40.8650 C 0 0 0 0 0
|
| 24 |
+
34.4260 -25.4810 40.0500 O 0 0 0 0 0
|
| 25 |
+
34.3920 -24.6900 42.3200 C 0 0 0 0 0
|
| 26 |
+
33.7610 -25.9420 42.1730 O 0 0 0 0 0
|
| 27 |
+
33.8660 -27.1890 43.1830 P 0 0 0 0 0
|
| 28 |
+
32.8350 -26.8220 44.2170 O 0 0 0 0 0
|
| 29 |
+
33.4830 -28.4560 42.4400 O 0 0 0 0 0
|
| 30 |
+
35.2550 -27.3990 43.7760 O 0 0 0 0 0
|
| 31 |
+
33.3710 -22.6070 39.5130 N 0 0 0 0 0
|
| 32 |
+
34.4520 -22.2760 38.7480 C 0 0 0 0 0
|
| 33 |
+
34.0920 -21.3730 37.7810 N 0 0 0 0 0
|
| 34 |
+
32.0530 -19.4660 36.2740 N 0 0 0 0 0
|
| 35 |
+
31.0320 -21.9310 39.4960 N 0 0 0 0 0
|
| 36 |
+
29.1232 -21.0703 39.2030 H 0 0 0 0 0
|
| 37 |
+
36.1276 -20.2557 47.8845 H 0 0 0 0 0
|
| 38 |
+
37.8409 -19.5627 46.3666 H 0 0 0 0 0
|
| 39 |
+
36.6722 -24.0698 44.9058 H 0 0 0 0 0
|
| 40 |
+
33.6902 -21.6675 43.7727 H 0 0 0 0 0
|
| 41 |
+
34.2827 -22.9280 44.8047 H 0 0 0 0 0
|
| 42 |
+
32.7608 -24.1607 43.5909 H 0 0 0 0 0
|
| 43 |
+
32.4549 -24.2422 40.3463 H 0 0 0 0 0
|
| 44 |
+
35.4457 -23.7843 40.6388 H 0 0 0 0 0
|
| 45 |
+
35.2216 -26.0074 40.1572 H 0 0 0 0 0
|
| 46 |
+
35.2915 -24.7348 42.9340 H 0 0 0 0 0
|
| 47 |
+
34.1592 -28.6614 41.7902 H 0 0 0 0 0
|
| 48 |
+
35.8693 -27.6298 43.0753 H 0 0 0 0 0
|
| 49 |
+
35.4577 -22.6729 38.8861 H 0 0 0 0 0
|
| 50 |
+
33.0025 -19.4407 35.9021 H 0 0 0 0 0
|
| 51 |
+
31.3253 -18.8874 35.8543 H 0 0 0 0 0
|
| 52 |
+
1 5 4 0 0 0
|
| 53 |
+
31 1 4 0 0 0
|
| 54 |
+
2 3 4 0 0 0
|
| 55 |
+
27 2 4 0 0 0
|
| 56 |
+
2 31 4 0 0 0
|
| 57 |
+
3 4 4 0 0 0
|
| 58 |
+
3 29 4 0 0 0
|
| 59 |
+
4 5 4 0 0 0
|
| 60 |
+
4 30 1 0 0 0
|
| 61 |
+
6 8 1 0 0 0
|
| 62 |
+
11 6 1 0 0 0
|
| 63 |
+
8 7 1 0 0 0
|
| 64 |
+
8 9 2 0 0 0
|
| 65 |
+
8 10 1 0 0 0
|
| 66 |
+
11 12 2 0 0 0
|
| 67 |
+
11 13 1 0 0 0
|
| 68 |
+
14 11 1 0 0 0
|
| 69 |
+
15 14 1 0 0 0
|
| 70 |
+
16 15 1 0 0 0
|
| 71 |
+
17 16 1 0 0 0
|
| 72 |
+
16 21 1 0 0 0
|
| 73 |
+
18 17 1 0 0 0
|
| 74 |
+
18 19 1 0 0 0
|
| 75 |
+
18 27 1 0 0 0
|
| 76 |
+
19 20 1 0 0 0
|
| 77 |
+
19 21 1 0 0 0
|
| 78 |
+
21 22 1 0 0 0
|
| 79 |
+
22 23 1 0 0 0
|
| 80 |
+
23 24 2 0 0 0
|
| 81 |
+
23 25 1 0 0 0
|
| 82 |
+
23 26 1 0 0 0
|
| 83 |
+
27 28 4 0 0 0
|
| 84 |
+
28 29 4 0 0 0
|
| 85 |
+
1 32 1 0 0 0
|
| 86 |
+
7 33 1 0 0 0
|
| 87 |
+
10 34 1 0 0 0
|
| 88 |
+
13 35 1 0 0 0
|
| 89 |
+
15 36 1 0 0 0
|
| 90 |
+
15 37 1 0 0 0
|
| 91 |
+
16 38 1 0 0 0
|
| 92 |
+
18 39 1 0 0 0
|
| 93 |
+
19 40 1 0 0 0
|
| 94 |
+
20 41 1 0 0 0
|
| 95 |
+
21 42 1 0 0 0
|
| 96 |
+
25 43 1 0 0 0
|
| 97 |
+
26 44 1 0 0 0
|
| 98 |
+
28 45 1 0 0 0
|
| 99 |
+
30 46 1 0 0 0
|
| 100 |
+
30 47 1 0 0 0
|
| 101 |
+
M END
|
| 102 |
+
$$$$
|
6n96/6n96_protein_alphafold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6n96/6n96_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6n96/6n96_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6n96/6n96_rdkit_ligand.pdb
ADDED
|
@@ -0,0 +1,74 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
COMPND 6n96_ligand
|
| 2 |
+
HETATM 1 C1 UNL 1 -2.117 -3.689 0.228 1.00 0.00 C
|
| 3 |
+
HETATM 2 C2 UNL 1 -2.887 -1.567 -0.321 1.00 0.00 C
|
| 4 |
+
HETATM 3 C3 UNL 1 -4.175 -2.038 -0.375 1.00 0.00 C
|
| 5 |
+
HETATM 4 C4 UNL 1 -4.415 -3.373 -0.117 1.00 0.00 C
|
| 6 |
+
HETATM 5 N1 UNL 1 -3.371 -4.184 0.183 1.00 0.00 N
|
| 7 |
+
HETATM 6 O1 UNL 1 4.587 -1.888 -0.850 1.00 0.00 O
|
| 8 |
+
HETATM 7 O2 UNL 1 6.248 -2.515 1.303 1.00 0.00 O
|
| 9 |
+
HETATM 8 P1 UNL 1 6.155 -1.842 -0.261 1.00 0.00 P
|
| 10 |
+
HETATM 9 O3 UNL 1 6.677 -0.428 -0.174 1.00 0.00 O
|
| 11 |
+
HETATM 10 O4 UNL 1 7.159 -2.722 -1.317 1.00 0.00 O
|
| 12 |
+
HETATM 11 P2 UNL 1 3.543 -1.099 0.226 1.00 0.00 P
|
| 13 |
+
HETATM 12 O5 UNL 1 3.147 -2.053 1.307 1.00 0.00 O
|
| 14 |
+
HETATM 13 O6 UNL 1 4.353 0.226 0.927 1.00 0.00 O
|
| 15 |
+
HETATM 14 O7 UNL 1 2.195 -0.468 -0.587 1.00 0.00 O
|
| 16 |
+
HETATM 15 C5 UNL 1 1.571 0.487 0.204 1.00 0.00 C
|
| 17 |
+
HETATM 16 C6 UNL 1 0.376 1.041 -0.527 1.00 0.00 C
|
| 18 |
+
HETATM 17 O8 UNL 1 -0.571 0.113 -0.849 1.00 0.00 O
|
| 19 |
+
HETATM 18 C7 UNL 1 -1.822 0.690 -0.677 1.00 0.00 C
|
| 20 |
+
HETATM 19 C8 UNL 1 -1.608 1.444 0.643 1.00 0.00 C
|
| 21 |
+
HETATM 20 O9 UNL 1 -2.614 2.344 0.890 1.00 0.00 O
|
| 22 |
+
HETATM 21 C9 UNL 1 -0.283 2.121 0.304 1.00 0.00 C
|
| 23 |
+
HETATM 22 O10 UNL 1 -0.539 3.188 -0.551 1.00 0.00 O
|
| 24 |
+
HETATM 23 P3 UNL 1 0.090 4.637 -0.027 1.00 0.00 P
|
| 25 |
+
HETATM 24 O11 UNL 1 0.129 5.583 -1.232 1.00 0.00 O
|
| 26 |
+
HETATM 25 O12 UNL 1 -0.899 5.381 1.125 1.00 0.00 O
|
| 27 |
+
HETATM 26 O13 UNL 1 1.687 4.498 0.512 1.00 0.00 O
|
| 28 |
+
HETATM 27 N2 UNL 1 -2.882 -0.254 -0.602 1.00 0.00 N
|
| 29 |
+
HETATM 28 C10 UNL 1 -4.187 0.064 -0.828 1.00 0.00 C
|
| 30 |
+
HETATM 29 N3 UNL 1 -4.962 -1.001 -0.693 1.00 0.00 N
|
| 31 |
+
HETATM 30 N4 UNL 1 -5.751 -3.827 -0.181 1.00 0.00 N
|
| 32 |
+
HETATM 31 N5 UNL 1 -1.845 -2.382 -0.020 1.00 0.00 N
|
| 33 |
+
HETATM 32 H1 UNL 1 -1.333 -4.392 0.474 1.00 0.00 H
|
| 34 |
+
HETATM 33 H2 UNL 1 5.656 -3.326 1.343 1.00 0.00 H
|
| 35 |
+
HETATM 34 H3 UNL 1 6.646 -3.441 -1.784 1.00 0.00 H
|
| 36 |
+
HETATM 35 H4 UNL 1 4.585 0.854 0.201 1.00 0.00 H
|
| 37 |
+
HETATM 36 H5 UNL 1 1.312 0.070 1.193 1.00 0.00 H
|
| 38 |
+
HETATM 37 H6 UNL 1 2.283 1.332 0.351 1.00 0.00 H
|
| 39 |
+
HETATM 38 H7 UNL 1 0.773 1.462 -1.496 1.00 0.00 H
|
| 40 |
+
HETATM 39 H8 UNL 1 -1.976 1.469 -1.442 1.00 0.00 H
|
| 41 |
+
HETATM 40 H9 UNL 1 -1.408 0.742 1.462 1.00 0.00 H
|
| 42 |
+
HETATM 41 H10 UNL 1 -3.110 2.006 1.702 1.00 0.00 H
|
| 43 |
+
HETATM 42 H11 UNL 1 0.290 2.396 1.187 1.00 0.00 H
|
| 44 |
+
HETATM 43 H12 UNL 1 -1.583 5.945 0.675 1.00 0.00 H
|
| 45 |
+
HETATM 44 H13 UNL 1 1.929 5.319 1.011 1.00 0.00 H
|
| 46 |
+
HETATM 45 H14 UNL 1 -4.571 1.062 -1.089 1.00 0.00 H
|
| 47 |
+
HETATM 46 H15 UNL 1 -6.150 -4.141 -1.082 1.00 0.00 H
|
| 48 |
+
HETATM 47 H16 UNL 1 -6.335 -3.846 0.668 1.00 0.00 H
|
| 49 |
+
CONECT 1 5 5 31 32
|
| 50 |
+
CONECT 2 3 27 31 31
|
| 51 |
+
CONECT 3 4 4 29
|
| 52 |
+
CONECT 4 5 30
|
| 53 |
+
CONECT 6 8 11
|
| 54 |
+
CONECT 7 8 33
|
| 55 |
+
CONECT 8 9 9 10
|
| 56 |
+
CONECT 10 34
|
| 57 |
+
CONECT 11 12 12 13 14
|
| 58 |
+
CONECT 13 35
|
| 59 |
+
CONECT 14 15
|
| 60 |
+
CONECT 15 16 36 37
|
| 61 |
+
CONECT 16 17 21 38
|
| 62 |
+
CONECT 17 18
|
| 63 |
+
CONECT 18 19 27 39
|
| 64 |
+
CONECT 19 20 21 40
|
| 65 |
+
CONECT 20 41
|
| 66 |
+
CONECT 21 22 42
|
| 67 |
+
CONECT 22 23
|
| 68 |
+
CONECT 23 24 24 25 26
|
| 69 |
+
CONECT 25 43
|
| 70 |
+
CONECT 26 44
|
| 71 |
+
CONECT 27 28
|
| 72 |
+
CONECT 28 29 29 45
|
| 73 |
+
CONECT 30 46 47
|
| 74 |
+
END
|
6n97/6n97_ligand.mol2
ADDED
|
@@ -0,0 +1,202 @@
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|
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|
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|
|
|
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|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Aug 2 16:11:00 2021
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
6n97_ligand
|
| 7 |
+
92 94 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 O33 18.4530 26.1050 14.3320 O.co2 1 KGP -0.5537
|
| 14 |
+
2 P3 19.6490 26.9700 14.6690 P.3 1 KGP 0.2013
|
| 15 |
+
3 O31 20.2850 27.6130 13.4640 O.co2 1 KGP -0.5537
|
| 16 |
+
4 O32 19.3180 28.0240 15.6840 O.co2 1 KGP -0.5537
|
| 17 |
+
5 O3' 20.7970 25.9830 15.2550 O.3 1 KGP -0.2674
|
| 18 |
+
6 C3' 20.6250 25.2040 16.4320 C.3 1 KGP 0.1487
|
| 19 |
+
7 C2' 21.4110 23.9280 16.2350 C.3 1 KGP 0.1432
|
| 20 |
+
8 O2' 21.3560 23.4020 14.8890 O.3 1 KGP -0.3832
|
| 21 |
+
9 C1' 22.7870 24.4680 16.5950 C.3 1 KGP 0.2013
|
| 22 |
+
10 N9 23.7000 23.3840 16.9890 N.pl3 1 KGP -0.1919
|
| 23 |
+
11 C4 24.8380 23.1670 16.3390 C.ar 1 KGP 0.1613
|
| 24 |
+
12 N3 25.4240 23.6960 15.2450 N.ar 1 KGP -0.2714
|
| 25 |
+
13 C2 26.6040 23.2010 14.8230 C.ar 1 KGP 0.0533
|
| 26 |
+
14 N1 27.2470 22.1620 15.4300 N.ar 1 KGP -0.2698
|
| 27 |
+
15 C6 26.7410 21.5680 16.5210 C.ar 1 KGP 0.1298
|
| 28 |
+
16 N6 27.3540 20.5390 17.1500 N.pl3 1 KGP -0.3152
|
| 29 |
+
17 C5 25.4720 22.0520 17.0420 C.ar 1 KGP 0.1045
|
| 30 |
+
18 N7 24.6670 21.6970 18.0660 N.2 1 KGP -0.2958
|
| 31 |
+
19 C8 23.5870 22.5260 18.0380 C.2 1 KGP 0.1123
|
| 32 |
+
20 O4' 22.6550 25.4380 17.6540 O.3 1 KGP -0.3360
|
| 33 |
+
21 C4' 21.2790 25.8850 17.6290 C.3 1 KGP 0.1235
|
| 34 |
+
22 C5' 20.5670 25.4570 18.9130 C.3 1 KGP 0.1131
|
| 35 |
+
23 O5' 20.1730 24.1000 18.7380 O.3 1 KGP -0.2476
|
| 36 |
+
24 P1 18.9090 23.5110 19.4700 P.3 1 KGP 0.2972
|
| 37 |
+
25 O11 18.5860 22.0990 19.0780 O.co2 1 KGP -0.6127
|
| 38 |
+
26 O12 17.7830 24.4440 19.1250 O.co2 1 KGP -0.6127
|
| 39 |
+
27 O6 19.1370 23.6550 21.0460 O.3 1 KGP -0.1319
|
| 40 |
+
28 P2 18.6140 22.5780 22.0780 P.3 1 KGP 0.2971
|
| 41 |
+
29 O21 18.7420 23.2370 23.4190 O.co2 1 KGP -0.6127
|
| 42 |
+
30 O22 17.2150 22.2020 21.7360 O.co2 1 KGP -0.6127
|
| 43 |
+
31 O7 19.4760 21.2100 22.0480 O.3 1 KGP -0.2496
|
| 44 |
+
32 CPB 20.8090 21.2250 22.5330 C.3 1 KGP 0.0936
|
| 45 |
+
33 CPA 21.7010 20.3870 21.6420 C.3 1 KGP 0.0367
|
| 46 |
+
34 CP9 23.1260 20.0890 22.0620 C.3 1 KGP -0.0528
|
| 47 |
+
35 CP8 21.2150 19.1580 22.4190 C.3 1 KGP -0.0528
|
| 48 |
+
36 CP7 21.2020 19.7730 20.3470 C.3 1 KGP 0.1510
|
| 49 |
+
37 OP3 21.3370 20.9280 19.5640 O.3 1 KGP -0.3708
|
| 50 |
+
38 CP6 22.0570 18.6620 19.7840 C.2 1 KGP 0.2057
|
| 51 |
+
39 OP2 21.9230 17.4760 20.1020 O.2 1 KGP -0.3942
|
| 52 |
+
40 NP2 22.9900 19.0460 18.9370 N.am 1 KGP -0.2826
|
| 53 |
+
41 CP5 23.9380 18.1200 18.3640 C.3 1 KGP 0.0477
|
| 54 |
+
42 CP4 24.9480 17.6640 19.3990 C.3 1 KGP 0.0574
|
| 55 |
+
43 CP3 25.9510 16.7750 18.7220 C.2 1 KGP 0.1780
|
| 56 |
+
44 OP1 25.5990 15.7940 18.1160 O.2 1 KGP -0.3970
|
| 57 |
+
45 NP1 27.2130 17.1000 18.7690 N.am 1 KGP -0.2850
|
| 58 |
+
46 CP2 28.1890 16.3110 18.0860 C.3 1 KGP 0.0510
|
| 59 |
+
47 CP1 28.8190 17.1110 16.9580 C.3 1 KGP 0.0510
|
| 60 |
+
48 N 29.6570 16.2620 16.1610 N.am 1 KGP -0.2835
|
| 61 |
+
49 CS1 31.0050 15.9320 16.6310 C.2 1 KGP 0.1970
|
| 62 |
+
50 OS1 31.4410 16.4490 17.6540 O.2 1 KGP -0.3951
|
| 63 |
+
51 CS2 31.7510 14.9340 15.8050 C.3 1 KGP 0.1275
|
| 64 |
+
52 CS3 33.2550 15.0440 15.9720 C.3 1 KGP -0.0284
|
| 65 |
+
53 SS4 31.3020 13.3840 16.2770 S.o2 1 KGP -0.1713
|
| 66 |
+
54 O56 31.7260 13.3090 17.6410 O.co2 1 KGP -0.4821
|
| 67 |
+
55 OS5 29.8680 13.2240 16.2630 O.co2 1 KGP -0.4821
|
| 68 |
+
56 OS4 31.9630 12.5450 15.3380 O.co2 1 KGP -0.4821
|
| 69 |
+
57 H1 19.5590 25.0072 16.6187 H 1 KGP 0.0704
|
| 70 |
+
58 H2 21.0851 23.1429 16.9331 H 1 KGP 0.0680
|
| 71 |
+
59 H3 21.7088 24.0443 14.2845 H 1 KGP 0.2101
|
| 72 |
+
60 H4 23.2086 24.9684 15.7108 H 1 KGP 0.0996
|
| 73 |
+
61 H5 27.0678 23.6530 13.9537 H 1 KGP 0.0996
|
| 74 |
+
62 H6 26.9242 20.1164 17.9852 H 1 KGP 0.1820
|
| 75 |
+
63 H7 28.2505 20.1781 16.7936 H 1 KGP 0.1820
|
| 76 |
+
64 H8 22.7602 22.5051 18.7465 H 1 KGP 0.1349
|
| 77 |
+
65 H9 21.2323 26.9789 17.5235 H 1 KGP 0.0654
|
| 78 |
+
66 H10 19.6823 26.0883 19.0828 H 1 KGP 0.0648
|
| 79 |
+
67 H11 21.2500 25.5444 19.7708 H 1 KGP 0.0648
|
| 80 |
+
68 H12 20.8285 20.8159 23.5539 H 1 KGP 0.0628
|
| 81 |
+
69 H13 21.1790 22.2608 22.5459 H 1 KGP 0.0628
|
| 82 |
+
70 H14 23.6134 19.4718 21.2929 H 1 KGP 0.0238
|
| 83 |
+
71 H15 23.1204 19.5460 23.0186 H 1 KGP 0.0238
|
| 84 |
+
72 H16 23.6787 21.0328 22.1792 H 1 KGP 0.0238
|
| 85 |
+
73 H17 20.1234 19.0680 22.3173 H 1 KGP 0.0238
|
| 86 |
+
74 H18 21.4763 19.2691 23.4817 H 1 KGP 0.0238
|
| 87 |
+
75 H19 21.6964 18.2550 22.0154 H 1 KGP 0.0238
|
| 88 |
+
76 H20 20.1615 19.4260 20.4302 H 1 KGP 0.0844
|
| 89 |
+
77 H21 20.7950 21.6195 19.9255 H 1 KGP 0.2133
|
| 90 |
+
78 H22 23.0435 20.0115 18.6823 H 1 KGP 0.1853
|
| 91 |
+
79 H23 24.4689 18.6146 17.5373 H 1 KGP 0.0545
|
| 92 |
+
80 H24 23.3965 17.2431 17.9795 H 1 KGP 0.0545
|
| 93 |
+
81 H25 24.4362 17.1063 20.1972 H 1 KGP 0.0522
|
| 94 |
+
82 H26 25.4578 18.5378 19.8310 H 1 KGP 0.0522
|
| 95 |
+
83 H27 27.4995 17.9064 19.2863 H 1 KGP 0.1851
|
| 96 |
+
84 H28 27.7047 15.4156 17.6692 H 1 KGP 0.0540
|
| 97 |
+
85 H29 28.9719 16.0073 18.7965 H 1 KGP 0.0540
|
| 98 |
+
86 H30 29.4247 17.9248 17.3831 H 1 KGP 0.0540
|
| 99 |
+
87 H31 28.0255 17.5361 16.3259 H 1 KGP 0.0540
|
| 100 |
+
88 H32 29.3236 15.8982 15.2912 H 1 KGP 0.1852
|
| 101 |
+
89 H33 31.4950 15.0894 14.7466 H 1 KGP 0.0743
|
| 102 |
+
90 H34 33.5847 16.0494 15.6711 H 1 KGP 0.0272
|
| 103 |
+
91 H35 33.7501 14.2915 15.3406 H 1 KGP 0.0272
|
| 104 |
+
92 H36 33.5206 14.8710 17.0253 H 1 KGP 0.0272
|
| 105 |
+
@<TRIPOS>BOND
|
| 106 |
+
1 1 2 ar
|
| 107 |
+
2 2 3 ar
|
| 108 |
+
3 2 4 ar
|
| 109 |
+
4 2 5 1
|
| 110 |
+
5 5 6 1
|
| 111 |
+
6 6 7 1
|
| 112 |
+
7 6 21 1
|
| 113 |
+
8 7 8 1
|
| 114 |
+
9 7 9 1
|
| 115 |
+
10 9 10 1
|
| 116 |
+
11 9 20 1
|
| 117 |
+
12 10 11 1
|
| 118 |
+
13 10 19 1
|
| 119 |
+
14 11 12 ar
|
| 120 |
+
15 11 17 ar
|
| 121 |
+
16 12 13 ar
|
| 122 |
+
17 13 14 ar
|
| 123 |
+
18 14 15 ar
|
| 124 |
+
19 15 16 1
|
| 125 |
+
20 15 17 ar
|
| 126 |
+
21 17 18 1
|
| 127 |
+
22 18 19 2
|
| 128 |
+
23 20 21 1
|
| 129 |
+
24 21 22 1
|
| 130 |
+
25 22 23 1
|
| 131 |
+
26 23 24 1
|
| 132 |
+
27 24 25 ar
|
| 133 |
+
28 24 26 ar
|
| 134 |
+
29 24 27 1
|
| 135 |
+
30 27 28 1
|
| 136 |
+
31 28 29 ar
|
| 137 |
+
32 28 30 ar
|
| 138 |
+
33 28 31 1
|
| 139 |
+
34 31 32 1
|
| 140 |
+
35 32 33 1
|
| 141 |
+
36 33 34 1
|
| 142 |
+
37 33 35 1
|
| 143 |
+
38 33 36 1
|
| 144 |
+
39 36 37 1
|
| 145 |
+
40 36 38 1
|
| 146 |
+
41 38 39 2
|
| 147 |
+
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@<TRIPOS>SUBSTRUCTURE
|
| 201 |
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1 KGP 1
|
| 202 |
+
|
6n97/6n97_ligand.sdf
ADDED
|
@@ -0,0 +1,202 @@
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| 1 |
+
6n97_ligand
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| 2 |
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-I-interpret-
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| 3 |
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| 4 |
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97 99 0 0 0 0 0 0 0 0999 V2000
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M END
|
| 202 |
+
$$$$
|