Hugging Face's logo

Datasets:
THU-ATOM
/
PDBbind

Dataset card Files
xet
 Community
linbc20 commited on
Commit
e505da2
·
verified ·
1 Parent(s): a282e7a

Add batch 35

Browse files
This view is limited to 50 files because it contains too many changes.   See raw diff
Files changed (50) hide show
  1. 1bq3/1bq3_protein_esmfold_aligned_tr_fix.pdb +0 -0
  2. 1bq3/1bq3_protein_processed_fix.pdb +0 -0
  3. 1dbj/1dbj_ligand.mol2 +121 -0
  4. 1dbj/1dbj_ligand.sdf +111 -0
  5. 1dbj/1dbj_protein_esmfold_aligned_tr_fix.pdb +0 -0
  6. 1dbj/1dbj_protein_processed_fix.pdb +0 -0
  7. 1ez9/1ez9_ligand.mol2 +196 -0
  8. 1ez9/1ez9_ligand.sdf +186 -0
  9. 1ez9/1ez9_protein_esmfold_aligned_tr_fix.pdb +0 -0
  10. 1ez9/1ez9_protein_processed_fix.pdb +0 -0
  11. 1gz9/1gz9_ligand.mol2 +148 -0
  12. 1gz9/1gz9_ligand.sdf +138 -0
  13. 1gz9/1gz9_protein_esmfold_aligned_tr_fix.pdb +0 -0
  14. 1gz9/1gz9_protein_processed_fix.pdb +0 -0
  15. 1i7m/1i7m_ligand.mol2 +83 -0
  16. 1i7m/1i7m_ligand.sdf +69 -0
  17. 1i7m/1i7m_protein_esmfold_aligned_tr_fix.pdb +0 -0
  18. 1i7m/1i7m_protein_processed_fix.pdb +0 -0
  19. 1icj/1icj_ligand.mol2 +147 -0
  20. 1icj/1icj_ligand.sdf +137 -0
  21. 1icj/1icj_protein_esmfold_aligned_tr_fix.pdb +0 -0
  22. 1icj/1icj_protein_processed_fix.pdb +0 -0
  23. 1mfd/1mfd_ligand.mol2 +152 -0
  24. 1mfd/1mfd_ligand.sdf +142 -0
  25. 1mfd/1mfd_protein_esmfold_aligned_tr_fix.pdb +0 -0
  26. 1mfd/1mfd_protein_processed_fix.pdb +0 -0
  27. 1o5m/1o5m_ligand.mol2 +154 -0
  28. 1o5m/1o5m_ligand.sdf +144 -0
  29. 1o5m/1o5m_protein_esmfold_aligned_tr_fix.pdb +0 -0
  30. 1o5m/1o5m_protein_processed_fix.pdb +0 -0
  31. 1wok/1wok_ligand.mol2 +78 -0
  32. 1wok/1wok_ligand.sdf +68 -0
  33. 1wok/1wok_protein_esmfold_aligned_tr_fix.pdb +0 -0
  34. 1wok/1wok_protein_processed_fix.pdb +0 -0
  35. 1xdd/1xdd_ligand.mol2 +206 -0
  36. 1xdd/1xdd_ligand.sdf +196 -0
  37. 1xdd/1xdd_protein_esmfold_aligned_tr_fix.pdb +0 -0
  38. 1xdd/1xdd_protein_processed_fix.pdb +0 -0
  39. 2anm/2anm_ligand.mol2 +154 -0
  40. 2anm/2anm_ligand.sdf +144 -0
  41. 2anm/2anm_protein_esmfold_aligned_tr_fix.pdb +0 -0
  42. 2anm/2anm_protein_processed_fix.pdb +0 -0
  43. 2ay3/2ay3_ligand.mol2 +72 -0
  44. 2ay3/2ay3_ligand.sdf +64 -0
  45. 2ay3/2ay3_protein_esmfold_aligned_tr_fix.pdb +0 -0
  46. 2ay3/2ay3_protein_processed_fix.pdb +0 -0
  47. 2bdj/2bdj_ligand.mol2 +148 -0
  48. 2bdj/2bdj_ligand.sdf +138 -0
  49. 2bdj/2bdj_protein_esmfold_aligned_tr_fix.pdb +0 -0
  50. 2bdj/2bdj_protein_processed_fix.pdb +0 -0
1bq3/1bq3_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1bq3/1bq3_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1dbj/1dbj_ligand.mol2 ADDED
@@ -0,0 +1,121 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:45 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1dbj_ligand
7
+ 51 54 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 -19.3250 42.4490 -11.1620 C.3 1 AE2 -0.0448
14
+ 2 C2 -20.0690 41.1030 -11.1410 C.3 1 AE2 -0.0263
15
+ 3 C3 -20.2460 40.5980 -12.5670 C.3 1 AE2 0.0555
16
+ 4 O3 -21.0010 39.3920 -12.5720 O.3 1 AE2 -0.3918
17
+ 5 C4 -20.9990 41.6510 -13.4480 C.3 1 AE2 -0.0235
18
+ 6 C5 -20.1430 42.9430 -13.4860 C.3 1 AE2 -0.0330
19
+ 7 C6 -20.8430 43.9470 -14.4220 C.3 1 AE2 -0.0494
20
+ 8 C7 -22.1420 44.5000 -13.8430 C.3 1 AE2 -0.0496
21
+ 9 C8 -22.0560 44.9550 -12.4050 C.3 1 AE2 -0.0353
22
+ 10 C9 -21.4070 43.8820 -11.5080 C.3 1 AE2 -0.0326
23
+ 11 C10 -19.9920 43.5240 -12.0440 C.3 1 AE2 -0.0260
24
+ 12 C11 -21.3630 44.3320 -10.0840 C.3 1 AE2 -0.0500
25
+ 13 C12 -22.7520 44.7200 -9.5790 C.3 1 AE2 -0.0423
26
+ 14 C13 -23.3970 45.7460 -10.4630 C.3 1 AE2 0.0350
27
+ 15 C14 -23.4440 45.2460 -11.8930 C.3 1 AE2 -0.0257
28
+ 16 C15 -24.5160 46.0880 -12.5730 C.3 1 AE2 -0.0351
29
+ 17 C16 -25.5820 46.1650 -11.4850 C.3 1 AE2 0.0229
30
+ 18 C17 -24.8410 45.9420 -10.1700 C.2 1 AE2 0.1328
31
+ 19 O17 -25.3300 45.9550 -9.0410 O.2 1 AE2 -0.3322
32
+ 20 C18 -22.7230 47.1090 -10.2410 C.3 1 AE2 -0.0545
33
+ 21 C19 -18.9870 44.6450 -11.9900 C.3 1 AE2 -0.0590
34
+ 22 H1 -18.3069 42.2750 -11.5403 H 1 AE2 0.0271
35
+ 23 H2 -19.2731 42.8311 -10.1318 H 1 AE2 0.0271
36
+ 24 H3 -21.0561 41.2369 -10.6744 H 1 AE2 0.0290
37
+ 25 H4 -19.4863 40.3710 -10.5626 H 1 AE2 0.0290
38
+ 26 H5 -19.2532 40.4080 -13.0009 H 1 AE2 0.0593
39
+ 27 H6 -21.1041 39.0880 -13.4661 H 1 AE2 0.2098
40
+ 28 H7 -21.9841 41.8686 -13.0096 H 1 AE2 0.0293
41
+ 29 H8 -21.1297 41.2597 -14.4677 H 1 AE2 0.0293
42
+ 30 H9 -19.1437 42.7114 -13.8832 H 1 AE2 0.0307
43
+ 31 H10 -21.0707 43.4403 -15.3714 H 1 AE2 0.0268
44
+ 32 H11 -20.1579 44.7869 -14.6097 H 1 AE2 0.0268
45
+ 33 H12 -22.9069 43.7121 -13.9066 H 1 AE2 0.0268
46
+ 34 H13 -22.4499 45.3603 -14.4555 H 1 AE2 0.0268
47
+ 35 H14 -21.4503 45.8720 -12.3583 H 1 AE2 0.0305
48
+ 36 H15 -22.0275 42.9749 -11.5551 H 1 AE2 0.0309
49
+ 37 H16 -20.6969 45.2037 -10.0045 H 1 AE2 0.0267
50
+ 38 H17 -20.9717 43.5136 -9.4619 H 1 AE2 0.0267
51
+ 39 H18 -22.6598 45.1320 -8.5632 H 1 AE2 0.0255
52
+ 40 H19 -23.3862 43.8216 -9.5542 H 1 AE2 0.0255
53
+ 41 H20 -23.8948 44.2432 -11.8599 H 1 AE2 0.0294
54
+ 42 H21 -24.9007 45.5940 -13.4774 H 1 AE2 0.0291
55
+ 43 H22 -24.1362 47.0868 -12.8341 H 1 AE2 0.0291
56
+ 44 H23 -26.3415 45.3836 -11.6353 H 1 AE2 0.0487
57
+ 45 H24 -26.0660 47.1528 -11.4905 H 1 AE2 0.0487
58
+ 46 H25 -22.7508 47.3618 -9.1708 H 1 AE2 0.0219
59
+ 47 H26 -23.2583 47.8805 -10.8140 H 1 AE2 0.0219
60
+ 48 H27 -21.6774 47.0605 -10.5792 H 1 AE2 0.0219
61
+ 49 H28 -18.0240 44.2936 -12.3889 H 1 AE2 0.0235
62
+ 50 H29 -18.8554 44.9696 -10.9473 H 1 AE2 0.0235
63
+ 51 H30 -19.3477 45.4903 -12.5945 H 1 AE2 0.0235
64
+ @<TRIPOS>BOND
65
+ 1 1 2 1
66
+ 2 1 11 1
67
+ 3 2 3 1
68
+ 4 3 4 1
69
+ 5 3 5 1
70
+ 6 5 6 1
71
+ 7 6 7 1
72
+ 8 6 11 1
73
+ 9 7 8 1
74
+ 10 8 9 1
75
+ 11 9 10 1
76
+ 12 9 15 1
77
+ 13 10 11 1
78
+ 14 10 12 1
79
+ 15 11 21 1
80
+ 16 12 13 1
81
+ 17 13 14 1
82
+ 18 14 15 1
83
+ 19 14 18 1
84
+ 20 14 20 1
85
+ 21 15 16 1
86
+ 22 16 17 1
87
+ 23 17 18 1
88
+ 24 18 19 2
89
+ 25 1 22 1
90
+ 26 1 23 1
91
+ 27 2 24 1
92
+ 28 2 25 1
93
+ 29 3 26 1
94
+ 30 4 27 1
95
+ 31 5 28 1
96
+ 32 5 29 1
97
+ 33 6 30 1
98
+ 34 7 31 1
99
+ 35 7 32 1
100
+ 36 8 33 1
101
+ 37 8 34 1
102
+ 38 9 35 1
103
+ 39 10 36 1
104
+ 40 12 37 1
105
+ 41 12 38 1
106
+ 42 13 39 1
107
+ 43 13 40 1
108
+ 44 15 41 1
109
+ 45 16 42 1
110
+ 46 16 43 1
111
+ 47 17 44 1
112
+ 48 17 45 1
113
+ 49 20 46 1
114
+ 50 20 47 1
115
+ 51 20 48 1
116
+ 52 21 49 1
117
+ 53 21 50 1
118
+ 54 21 51 1
119
+ @<TRIPOS>SUBSTRUCTURE
120
+ 1 AE2 1
121
+
1dbj/1dbj_ligand.sdf ADDED
@@ -0,0 +1,111 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1dbj_ligand
2
+ -I-interpret-
3
+
4
+ 51 54 0 0 0 0 0 0 0 0999 V2000
5
+ -19.3250 42.4490 -11.1620 C 0 0 0 0 0
6
+ -20.0690 41.1030 -11.1410 C 0 0 0 0 0
7
+ -20.2460 40.5980 -12.5670 C 0 0 0 0 0
8
+ -21.0010 39.3920 -12.5720 O 0 0 0 0 0
9
+ -20.9990 41.6510 -13.4480 C 0 0 0 0 0
10
+ -20.1430 42.9430 -13.4860 C 0 0 0 0 0
11
+ -20.8430 43.9470 -14.4220 C 0 0 0 0 0
12
+ -22.1420 44.5000 -13.8430 C 0 0 0 0 0
13
+ -22.0560 44.9550 -12.4050 C 0 0 0 0 0
14
+ -21.4070 43.8820 -11.5080 C 0 0 0 0 0
15
+ -19.9920 43.5240 -12.0440 C 0 0 0 0 0
16
+ -21.3630 44.3320 -10.0840 C 0 0 0 0 0
17
+ -22.7520 44.7200 -9.5790 C 0 0 0 0 0
18
+ -23.3970 45.7460 -10.4630 C 0 0 0 0 0
19
+ -23.4440 45.2460 -11.8930 C 0 0 0 0 0
20
+ -24.5160 46.0880 -12.5730 C 0 0 0 0 0
21
+ -25.5820 46.1650 -11.4850 C 0 0 0 0 0
22
+ -24.8410 45.9420 -10.1700 C 0 0 0 0 0
23
+ -25.3300 45.9550 -9.0410 O 0 0 0 0 0
24
+ -22.7230 47.1090 -10.2410 C 0 0 0 0 0
25
+ -18.9870 44.6450 -11.9900 C 0 0 0 0 0
26
+ -18.3336 42.2629 -11.5750 H 0 0 0 0 0
27
+ -19.3177 42.8292 -10.1405 H 0 0 0 0 0
28
+ -21.0471 41.2358 -10.6787 H 0 0 0 0 0
29
+ -19.4915 40.3777 -10.5679 H 0 0 0 0 0
30
+ -19.2516 40.4242 -12.9781 H 0 0 0 0 0
31
+ -20.5535 38.7334 -12.0357 H 0 0 0 0 0
32
+ -21.9814 41.8622 -13.0256 H 0 0 0 0 0
33
+ -21.1426 41.2644 -14.4570 H 0 0 0 0 0
34
+ -19.1411 42.7336 -13.8607 H 0 0 0 0 0
35
+ -21.0888 43.4228 -15.3455 H 0 0 0 0 0
36
+ -20.1645 44.7864 -14.5742 H 0 0 0 0 0
37
+ -22.8708 43.6901 -13.8742 H 0 0 0 0 0
38
+ -22.4031 45.3766 -14.4358 H 0 0 0 0 0
39
+ -21.4360 45.8508 -12.3710 H 0 0 0 0 0
40
+ -22.0173 42.9794 -11.5393 H 0 0 0 0 0
41
+ -20.7138 45.2050 -10.0167 H 0 0 0 0 0
42
+ -20.9893 43.5106 -9.4727 H 0 0 0 0 0
43
+ -22.6483 45.1437 -8.5801 H 0 0 0 0 0
44
+ -23.3778 43.8276 -9.5753 H 0 0 0 0 0
45
+ -23.8044 44.2432 -12.1221 H 0 0 0 0 0
46
+ -24.8781 45.6597 -13.5076 H 0 0 0 0 0
47
+ -24.1591 47.0638 -12.9025 H 0 0 0 0 0
48
+ -26.3607 45.4174 -11.6359 H 0 0 0 0 0
49
+ -26.0945 47.1269 -11.4960 H 0 0 0 0 0
50
+ -22.8370 47.4037 -9.1978 H 0 0 0 0 0
51
+ -21.6633 47.0328 -10.4846 H 0 0 0 0 0
52
+ -23.1922 47.8539 -10.8837 H 0 0 0 0 0
53
+ -19.3456 45.4819 -12.5893 H 0 0 0 0 0
54
+ -18.8576 44.9658 -10.9563 H 0 0 0 0 0
55
+ -18.0333 44.2956 -12.3855 H 0 0 0 0 0
56
+ 1 2 1 0 0 0
57
+ 1 11 1 0 0 0
58
+ 2 3 1 0 0 0
59
+ 3 4 1 0 0 0
60
+ 3 5 1 0 0 0
61
+ 5 6 1 0 0 0
62
+ 6 7 1 0 0 0
63
+ 6 11 1 0 0 0
64
+ 7 8 1 0 0 0
65
+ 8 9 1 0 0 0
66
+ 9 10 1 0 0 0
67
+ 9 15 1 0 0 0
68
+ 10 11 1 0 0 0
69
+ 10 12 1 0 0 0
70
+ 11 21 1 0 0 0
71
+ 12 13 1 0 0 0
72
+ 13 14 1 0 0 0
73
+ 14 15 1 0 0 0
74
+ 14 18 1 0 0 0
75
+ 14 20 1 0 0 0
76
+ 15 16 1 0 0 0
77
+ 16 17 1 0 0 0
78
+ 17 18 1 0 0 0
79
+ 18 19 2 0 0 0
80
+ 1 22 1 0 0 0
81
+ 1 23 1 0 0 0
82
+ 2 24 1 0 0 0
83
+ 2 25 1 0 0 0
84
+ 3 26 1 0 0 0
85
+ 4 27 1 0 0 0
86
+ 5 28 1 0 0 0
87
+ 5 29 1 0 0 0
88
+ 6 30 1 0 0 0
89
+ 7 31 1 0 0 0
90
+ 7 32 1 0 0 0
91
+ 8 33 1 0 0 0
92
+ 8 34 1 0 0 0
93
+ 9 35 1 0 0 0
94
+ 10 36 1 0 0 0
95
+ 12 37 1 0 0 0
96
+ 12 38 1 0 0 0
97
+ 13 39 1 0 0 0
98
+ 13 40 1 0 0 0
99
+ 15 41 1 0 0 0
100
+ 16 42 1 0 0 0
101
+ 16 43 1 0 0 0
102
+ 17 44 1 0 0 0
103
+ 17 45 1 0 0 0
104
+ 20 46 1 0 0 0
105
+ 20 47 1 0 0 0
106
+ 20 48 1 0 0 0
107
+ 21 49 1 0 0 0
108
+ 21 50 1 0 0 0
109
+ 21 51 1 0 0 0
110
+ M END
111
+ $$$$
1dbj/1dbj_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1dbj/1dbj_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1ez9/1ez9_ligand.mol2 ADDED
@@ -0,0 +1,196 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:49 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1ez9_ligand
7
+ 89 91 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 -6.6140 0.8650 6.3550 C.3 1 GLO 0.0727
14
+ 2 C2 -5.9370 -0.2770 5.6270 C.3 1 GLO 0.1065
15
+ 3 C3 -6.7510 -1.5720 5.6740 C.3 1 GLO 0.1118
16
+ 4 C4 -5.9180 -2.7660 5.1960 C.3 1 GLO 0.1179
17
+ 5 C5 -6.6950 -4.0770 5.3050 C.3 1 GLO 0.1069
18
+ 6 C6 -7.3740 -4.3140 6.6380 C.3 1 GLO 0.0727
19
+ 7 O1 -6.5280 0.6930 7.7620 O.3 1 GLO -0.3924
20
+ 8 O2 -5.6860 0.0930 4.2800 O.3 1 GLO -0.3869
21
+ 9 O3 -7.9140 -1.4430 4.8690 O.3 1 GLO -0.3865
22
+ 10 O4 -5.5420 -2.5680 3.8210 O.3 1 GLO -0.3402
23
+ 11 O5 -7.6500 -4.1500 4.2590 O.3 1 GLO -0.3869
24
+ 12 O6 -7.9470 -5.6140 6.6860 O.3 1 GLO -0.3924
25
+ 13 C1 -4.3670 -3.1760 3.3690 C.3 1 GLC 0.1884
26
+ 14 C2 -3.7930 -2.3680 2.2060 C.3 1 GLC 0.1341
27
+ 15 C3 -4.5520 -2.6660 0.9010 C.3 1 GLC 0.1144
28
+ 16 C4 -4.6890 -4.1740 0.6580 C.3 1 GLC 0.1184
29
+ 17 C5 -5.2400 -4.8630 1.9030 C.3 1 GLC 0.1134
30
+ 18 C6 -5.2940 -6.3690 1.7780 C.3 1 GLC 0.0730
31
+ 19 O2 -3.8930 -0.9830 2.5090 O.3 1 GLC -0.3841
32
+ 20 O3 -3.8590 -2.0820 -0.1910 O.3 1 GLC -0.3864
33
+ 21 O4 -5.5940 -4.3970 -0.4370 O.3 1 GLC -0.3401
34
+ 22 O5 -4.4120 -4.5580 3.0400 O.3 1 GLC -0.3405
35
+ 23 O6 -6.1250 -6.9230 2.7820 O.3 1 GLC -0.3924
36
+ 24 C1 -5.0010 -4.6820 -1.6710 C.3 1 GLC 0.1884
37
+ 25 C2 -5.8070 -4.0150 -2.7860 C.3 1 GLC 0.1341
38
+ 26 C3 -7.1840 -4.6740 -2.8670 C.3 1 GLC 0.1144
39
+ 27 C4 -7.0360 -6.1840 -3.1020 C.3 1 GLC 0.1184
40
+ 28 C5 -6.1440 -6.8040 -2.0110 C.3 1 GLC 0.1134
41
+ 29 C6 -5.8010 -8.2550 -2.3290 C.3 1 GLC 0.0730
42
+ 30 O2 -5.9510 -2.6290 -2.5020 O.3 1 GLC -0.3841
43
+ 31 O3 -7.9410 -4.0880 -3.9160 O.3 1 GLC -0.3864
44
+ 32 O4 -8.3340 -6.8070 -3.0670 O.3 1 GLC -0.3401
45
+ 33 O5 -4.8880 -6.0870 -1.9150 O.3 1 GLC -0.3405
46
+ 34 O6 -5.6220 -9.0270 -1.1510 O.3 1 GLC -0.3924
47
+ 35 C1 -8.7940 -7.3450 -4.2770 C.3 1 GLC 0.1884
48
+ 36 C2 -10.1890 -6.7940 -4.5960 C.3 1 GLC 0.1341
49
+ 37 C3 -11.1970 -7.3020 -3.5580 C.3 1 GLC 0.1141
50
+ 38 C4 -11.1820 -8.8290 -3.5420 C.3 1 GLC 0.1119
51
+ 39 C5 -9.7550 -9.3300 -3.2750 C.3 1 GLC 0.1130
52
+ 40 C6 -9.6380 -10.8430 -3.3620 C.3 1 GLC 0.0730
53
+ 41 O2 -10.1660 -5.3750 -4.5990 O.3 1 GLC -0.3841
54
+ 42 O3 -12.5000 -6.8370 -3.8770 O.3 1 GLC -0.3864
55
+ 43 O4 -12.0570 -9.3070 -2.5330 O.3 1 GLC -0.3865
56
+ 44 O5 -8.8390 -8.7710 -4.2500 O.3 1 GLC -0.3405
57
+ 45 O6 -8.6070 -11.3330 -2.5120 O.3 1 GLC -0.3924
58
+ 46 H1 -6.1237 1.8097 6.0773 H 1 GLO 0.0584
59
+ 47 H2 -7.6733 0.9014 6.0610 H 1 GLO 0.0584
60
+ 48 H3 -4.9724 -0.4676 6.1202 H 1 GLO 0.0643
61
+ 49 H4 -7.0586 -1.7540 6.7143 H 1 GLO 0.0647
62
+ 50 H5 -5.0119 -2.8359 5.8157 H 1 GLO 0.0650
63
+ 51 H6 -5.9711 -4.8931 5.1641 H 1 GLO 0.0643
64
+ 52 H7 -8.1670 -3.5646 6.7776 H 1 GLO 0.0584
65
+ 53 H8 -6.6315 -4.2167 7.4438 H 1 GLO 0.0584
66
+ 54 H9 -6.9588 1.4202 8.1957 H 1 GLO 0.2095
67
+ 55 H10 -5.2614 -0.6272 3.8288 H 1 GLO 0.2100
68
+ 56 H11 -8.4131 -2.2506 4.9038 H 1 GLO 0.2100
69
+ 57 H12 -8.2517 -3.4182 4.3294 H 1 GLO 0.2100
70
+ 58 H13 -8.5911 -5.7008 5.9930 H 1 GLO 0.2095
71
+ 59 H14 -3.6532 -3.0969 4.2022 H 1 GLO 0.0938
72
+ 60 H15 -2.7344 -2.6353 2.0718 H 1 GLO 0.0671
73
+ 61 H16 -5.5577 -2.2256 0.9692 H 1 GLO 0.0648
74
+ 62 H17 -3.7025 -4.5949 0.4137 H 1 GLO 0.0651
75
+ 63 H18 -6.2582 -4.4870 2.0814 H 1 GLO 0.0647
76
+ 64 H19 -4.2781 -6.7772 1.8838 H 1 GLO 0.0584
77
+ 65 H20 -5.6952 -6.6355 0.7891 H 1 GLO 0.0584
78
+ 66 H21 -4.8057 -0.7535 2.6390 H 1 GLO 0.2101
79
+ 67 H22 -3.8033 -1.1423 -0.0632 H 1 GLO 0.2100
80
+ 68 H23 -5.7798 -6.6969 3.6376 H 1 GLO 0.2095
81
+ 69 H24 -3.9868 -4.2561 -1.6691 H 1 GLO 0.0938
82
+ 70 H25 -5.2831 -4.1394 -3.7452 H 1 GLO 0.0671
83
+ 71 H26 -7.7114 -4.5132 -1.9152 H 1 GLO 0.0648
84
+ 72 H27 -6.5761 -6.3539 -4.0867 H 1 GLO 0.0651
85
+ 73 H28 -6.6744 -6.7542 -1.0486 H 1 GLO 0.0647
86
+ 74 H29 -4.8707 -8.2803 -2.9155 H 1 GLO 0.0584
87
+ 75 H30 -6.6191 -8.6925 -2.9200 H 1 GLO 0.0584
88
+ 76 H31 -6.4051 -2.5220 -1.6745 H 1 GLO 0.2101
89
+ 77 H32 -8.7944 -4.5030 -3.9592 H 1 GLO 0.2100
90
+ 78 H33 -6.4234 -9.0150 -0.6411 H 1 GLO 0.2095
91
+ 79 H34 -8.1020 -7.0371 -5.0747 H 1 GLO 0.0938
92
+ 80 H35 -10.4932 -7.1472 -5.5923 H 1 GLO 0.0671
93
+ 81 H36 -10.9135 -6.9260 -2.5639 H 1 GLO 0.0648
94
+ 82 H37 -11.5193 -9.2040 -4.5195 H 1 GLO 0.0647
95
+ 83 H38 -9.4577 -9.0070 -2.2664 H 1 GLO 0.0647
96
+ 84 H39 -9.4103 -11.1254 -4.4004 H 1 GLO 0.0584
97
+ 85 H40 -10.5950 -11.2941 -3.0607 H 1 GLO 0.0584
98
+ 86 H41 -9.8953 -5.0620 -3.7438 H 1 GLO 0.2101
99
+ 87 H42 -13.1166 -7.1567 -3.2288 H 1 GLO 0.2100
100
+ 88 H43 -11.7721 -8.9805 -1.6876 H 1 GLO 0.2100
101
+ 89 H44 -8.8003 -11.0960 -1.6126 H 1 GLO 0.2095
102
+ @<TRIPOS>BOND
103
+ 1 1 7 1
104
+ 2 2 1 1
105
+ 3 2 8 1
106
+ 4 3 2 1
107
+ 5 3 9 1
108
+ 6 4 3 1
109
+ 7 10 4 1
110
+ 8 4 5 1
111
+ 9 5 11 1
112
+ 10 5 6 1
113
+ 11 6 12 1
114
+ 12 22 13 1
115
+ 13 14 13 1
116
+ 14 14 19 1
117
+ 15 15 14 1
118
+ 16 15 20 1
119
+ 17 16 15 1
120
+ 18 21 16 1
121
+ 19 16 17 1
122
+ 20 17 22 1
123
+ 21 17 18 1
124
+ 22 18 23 1
125
+ 23 33 24 1
126
+ 24 25 24 1
127
+ 25 25 30 1
128
+ 26 26 25 1
129
+ 27 26 31 1
130
+ 28 27 26 1
131
+ 29 32 27 1
132
+ 30 27 28 1
133
+ 31 28 33 1
134
+ 32 28 29 1
135
+ 33 29 34 1
136
+ 34 35 44 1
137
+ 35 35 36 1
138
+ 36 36 41 1
139
+ 37 36 37 1
140
+ 38 37 42 1
141
+ 39 37 38 1
142
+ 40 38 43 1
143
+ 41 39 38 1
144
+ 42 44 39 1
145
+ 43 39 40 1
146
+ 44 40 45 1
147
+ 45 13 10 1
148
+ 46 24 21 1
149
+ 47 32 35 1
150
+ 48 1 46 1
151
+ 49 1 47 1
152
+ 50 2 48 1
153
+ 51 3 49 1
154
+ 52 4 50 1
155
+ 53 5 51 1
156
+ 54 6 52 1
157
+ 55 6 53 1
158
+ 56 7 54 1
159
+ 57 8 55 1
160
+ 58 9 56 1
161
+ 59 11 57 1
162
+ 60 12 58 1
163
+ 61 13 59 1
164
+ 62 14 60 1
165
+ 63 15 61 1
166
+ 64 16 62 1
167
+ 65 17 63 1
168
+ 66 18 64 1
169
+ 67 18 65 1
170
+ 68 19 66 1
171
+ 69 20 67 1
172
+ 70 23 68 1
173
+ 71 24 69 1
174
+ 72 25 70 1
175
+ 73 26 71 1
176
+ 74 27 72 1
177
+ 75 28 73 1
178
+ 76 29 74 1
179
+ 77 29 75 1
180
+ 78 30 76 1
181
+ 79 31 77 1
182
+ 80 34 78 1
183
+ 81 35 79 1
184
+ 82 36 80 1
185
+ 83 37 81 1
186
+ 84 38 82 1
187
+ 85 39 83 1
188
+ 86 40 84 1
189
+ 87 40 85 1
190
+ 88 41 86 1
191
+ 89 42 87 1
192
+ 90 43 88 1
193
+ 91 45 89 1
194
+ @<TRIPOS>SUBSTRUCTURE
195
+ 1 GLO 1
196
+
1ez9/1ez9_ligand.sdf ADDED
@@ -0,0 +1,186 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1ez9_ligand
2
+ -I-interpret-
3
+
4
+ 89 91 0 0 0 0 0 0 0 0999 V2000
5
+ -6.6140 0.8650 6.3550 C 0 0 0 0 0
6
+ -5.9370 -0.2770 5.6270 C 0 0 0 0 0
7
+ -6.7510 -1.5720 5.6740 C 0 0 0 0 0
8
+ -5.9180 -2.7660 5.1960 C 0 0 0 0 0
9
+ -6.6950 -4.0770 5.3050 C 0 0 0 0 0
10
+ -7.3740 -4.3140 6.6380 C 0 0 0 0 0
11
+ -6.5280 0.6930 7.7620 O 0 0 0 0 0
12
+ -5.6860 0.0930 4.2800 O 0 0 0 0 0
13
+ -7.9140 -1.4430 4.8690 O 0 0 0 0 0
14
+ -5.5420 -2.5680 3.8210 O 0 0 0 0 0
15
+ -7.6500 -4.1500 4.2590 O 0 0 0 0 0
16
+ -7.9470 -5.6140 6.6860 O 0 0 0 0 0
17
+ -4.3670 -3.1760 3.3690 C 0 0 0 0 0
18
+ -3.7930 -2.3680 2.2060 C 0 0 0 0 0
19
+ -4.5520 -2.6660 0.9010 C 0 0 0 0 0
20
+ -4.6890 -4.1740 0.6580 C 0 0 0 0 0
21
+ -5.2400 -4.8630 1.9030 C 0 0 0 0 0
22
+ -5.2940 -6.3690 1.7780 C 0 0 0 0 0
23
+ -3.8930 -0.9830 2.5090 O 0 0 0 0 0
24
+ -3.8590 -2.0820 -0.1910 O 0 0 0 0 0
25
+ -5.5940 -4.3970 -0.4370 O 0 0 0 0 0
26
+ -4.4120 -4.5580 3.0400 O 0 0 0 0 0
27
+ -6.1250 -6.9230 2.7820 O 0 0 0 0 0
28
+ -5.0010 -4.6820 -1.6710 C 0 0 0 0 0
29
+ -5.8070 -4.0150 -2.7860 C 0 0 0 0 0
30
+ -7.1840 -4.6740 -2.8670 C 0 0 0 0 0
31
+ -7.0360 -6.1840 -3.1020 C 0 0 0 0 0
32
+ -6.1440 -6.8040 -2.0110 C 0 0 0 0 0
33
+ -5.8010 -8.2550 -2.3290 C 0 0 0 0 0
34
+ -5.9510 -2.6290 -2.5020 O 0 0 0 0 0
35
+ -7.9410 -4.0880 -3.9160 O 0 0 0 0 0
36
+ -8.3340 -6.8070 -3.0670 O 0 0 0 0 0
37
+ -4.8880 -6.0870 -1.9150 O 0 0 0 0 0
38
+ -5.6220 -9.0270 -1.1510 O 0 0 0 0 0
39
+ -8.7940 -7.3450 -4.2770 C 0 0 0 0 0
40
+ -10.1890 -6.7940 -4.5960 C 0 0 0 0 0
41
+ -11.1970 -7.3020 -3.5580 C 0 0 0 0 0
42
+ -11.1820 -8.8290 -3.5420 C 0 0 0 0 0
43
+ -9.7550 -9.3300 -3.2750 C 0 0 0 0 0
44
+ -9.6380 -10.8430 -3.3620 C 0 0 0 0 0
45
+ -10.1660 -5.3750 -4.5990 O 0 0 0 0 0
46
+ -12.5000 -6.8370 -3.8770 O 0 0 0 0 0
47
+ -12.0570 -9.3070 -2.5330 O 0 0 0 0 0
48
+ -8.8390 -8.7710 -4.2500 O 0 0 0 0 0
49
+ -8.6070 -11.3330 -2.5120 O 0 0 0 0 0
50
+ -6.1158 1.7962 6.0852 H 0 0 0 0 0
51
+ -7.6655 0.8879 6.0689 H 0 0 0 0 0
52
+ -4.9960 -0.4749 6.1403 H 0 0 0 0 0
53
+ -7.0430 -1.7516 6.7087 H 0 0 0 0 0
54
+ -5.0364 -2.8315 5.8337 H 0 0 0 0 0
55
+ -5.9495 -4.8675 5.2184 H 0 0 0 0 0
56
+ -8.1651 -3.5753 6.7667 H 0 0 0 0 0
57
+ -6.6322 -4.2264 7.4318 H 0 0 0 0 0
58
+ -6.9633 1.4279 8.2003 H 0 0 0 0 0
59
+ -5.1753 0.9057 4.2624 H 0 0 0 0 0
60
+ -8.4311 -0.6937 5.1735 H 0 0 0 0 0
61
+ -7.2134 -3.9990 3.4175 H 0 0 0 0 0
62
+ -8.3715 -5.7441 7.5371 H 0 0 0 0 0
63
+ -3.7176 -3.1647 4.2444 H 0 0 0 0 0
64
+ -2.7490 -2.6481 2.0657 H 0 0 0 0 0
65
+ -5.5522 -2.2421 0.9906 H 0 0 0 0 0
66
+ -3.7064 -4.5848 0.4259 H 0 0 0 0 0
67
+ -6.2561 -4.4879 2.0255 H 0 0 0 0 0
68
+ -4.2867 -6.7693 1.8927 H 0 0 0 0 0
69
+ -5.7006 -6.6279 0.8004 H 0 0 0 0 0
70
+ -3.5335 -0.4706 1.7811 H 0 0 0 0 0
71
+ -4.3324 -2.2678 -1.0052 H 0 0 0 0 0
72
+ -6.1469 -7.8780 2.6867 H 0 0 0 0 0
73
+ -3.9865 -4.2840 -1.6508 H 0 0 0 0 0
74
+ -5.2905 -4.1317 -3.7387 H 0 0 0 0 0
75
+ -7.7062 -4.5167 -1.9233 H 0 0 0 0 0
76
+ -6.5759 -6.3470 -4.0766 H 0 0 0 0 0
77
+ -6.7052 -6.7444 -1.0785 H 0 0 0 0 0
78
+ -4.8681 -8.2701 -2.8926 H 0 0 0 0 0
79
+ -6.6260 -8.6846 -2.8972 H 0 0 0 0 0
80
+ -6.4571 -2.2109 -3.2024 H 0 0 0 0 0
81
+ -8.8034 -4.5074 -3.9596 H 0 0 0 0 0
82
+ -5.4081 -9.9313 -1.3918 H 0 0 0 0 0
83
+ -8.0879 -7.0499 -5.0532 H 0 0 0 0 0
84
+ -10.4898 -7.1404 -5.5847 H 0 0 0 0 0
85
+ -10.9201 -6.9251 -2.5734 H 0 0 0 0 0
86
+ -11.5168 -9.2017 -4.5101 H 0 0 0 0 0
87
+ -9.5079 -9.0121 -2.2621 H 0 0 0 0 0
88
+ -9.3971 -11.1133 -4.3901 H 0 0 0 0 0
89
+ -10.5846 -11.2824 -3.0473 H 0 0 0 0 0
90
+ -11.0439 -5.0423 -4.7997 H 0 0 0 0 0
91
+ -13.1231 -7.1600 -3.2220 H 0 0 0 0 0
92
+ -12.0434 -10.2669 -2.5277 H 0 0 0 0 0
93
+ -8.5577 -12.2887 -2.5887 H 0 0 0 0 0
94
+ 1 7 1 0 0 0
95
+ 2 1 1 0 0 0
96
+ 2 8 1 0 0 0
97
+ 3 2 1 0 0 0
98
+ 3 9 1 0 0 0
99
+ 4 3 1 0 0 0
100
+ 10 4 1 0 0 0
101
+ 4 5 1 0 0 0
102
+ 5 11 1 0 0 0
103
+ 5 6 1 0 0 0
104
+ 6 12 1 0 0 0
105
+ 22 13 1 0 0 0
106
+ 14 13 1 0 0 0
107
+ 14 19 1 0 0 0
108
+ 15 14 1 0 0 0
109
+ 15 20 1 0 0 0
110
+ 16 15 1 0 0 0
111
+ 21 16 1 0 0 0
112
+ 16 17 1 0 0 0
113
+ 17 22 1 0 0 0
114
+ 17 18 1 0 0 0
115
+ 18 23 1 0 0 0
116
+ 33 24 1 0 0 0
117
+ 25 24 1 0 0 0
118
+ 25 30 1 0 0 0
119
+ 26 25 1 0 0 0
120
+ 26 31 1 0 0 0
121
+ 27 26 1 0 0 0
122
+ 32 27 1 0 0 0
123
+ 27 28 1 0 0 0
124
+ 28 33 1 0 0 0
125
+ 28 29 1 0 0 0
126
+ 29 34 1 0 0 0
127
+ 35 44 1 0 0 0
128
+ 35 36 1 0 0 0
129
+ 36 41 1 0 0 0
130
+ 36 37 1 0 0 0
131
+ 37 42 1 0 0 0
132
+ 37 38 1 0 0 0
133
+ 38 43 1 0 0 0
134
+ 39 38 1 0 0 0
135
+ 44 39 1 0 0 0
136
+ 39 40 1 0 0 0
137
+ 40 45 1 0 0 0
138
+ 13 10 1 0 0 0
139
+ 24 21 1 0 0 0
140
+ 32 35 1 0 0 0
141
+ 1 46 1 0 0 0
142
+ 1 47 1 0 0 0
143
+ 2 48 1 0 0 0
144
+ 3 49 1 0 0 0
145
+ 4 50 1 0 0 0
146
+ 5 51 1 0 0 0
147
+ 6 52 1 0 0 0
148
+ 6 53 1 0 0 0
149
+ 7 54 1 0 0 0
150
+ 8 55 1 0 0 0
151
+ 9 56 1 0 0 0
152
+ 11 57 1 0 0 0
153
+ 12 58 1 0 0 0
154
+ 13 59 1 0 0 0
155
+ 14 60 1 0 0 0
156
+ 15 61 1 0 0 0
157
+ 16 62 1 0 0 0
158
+ 17 63 1 0 0 0
159
+ 18 64 1 0 0 0
160
+ 18 65 1 0 0 0
161
+ 19 66 1 0 0 0
162
+ 20 67 1 0 0 0
163
+ 23 68 1 0 0 0
164
+ 24 69 1 0 0 0
165
+ 25 70 1 0 0 0
166
+ 26 71 1 0 0 0
167
+ 27 72 1 0 0 0
168
+ 28 73 1 0 0 0
169
+ 29 74 1 0 0 0
170
+ 29 75 1 0 0 0
171
+ 30 76 1 0 0 0
172
+ 31 77 1 0 0 0
173
+ 34 78 1 0 0 0
174
+ 35 79 1 0 0 0
175
+ 36 80 1 0 0 0
176
+ 37 81 1 0 0 0
177
+ 38 82 1 0 0 0
178
+ 39 83 1 0 0 0
179
+ 40 84 1 0 0 0
180
+ 40 85 1 0 0 0
181
+ 41 86 1 0 0 0
182
+ 42 87 1 0 0 0
183
+ 43 88 1 0 0 0
184
+ 45 89 1 0 0 0
185
+ M END
186
+ $$$$
1ez9/1ez9_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1ez9/1ez9_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1gz9/1gz9_ligand.mol2 ADDED
@@ -0,0 +1,148 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Sun Sep 9 21:50:03 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1gz9_ligand
7
+ 65 67 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 84.0580 39.0520 32.1980 C.3 1 NON 0.1884
14
+ 2 C2 85.0580 38.2610 31.3190 C.3 1 NON 0.1341
15
+ 3 C3 86.4940 38.8670 31.1370 C.3 1 NON 0.1140
16
+ 4 C4 87.0350 39.4220 32.5010 C.3 1 NON 0.1095
17
+ 5 C5 85.9920 40.3700 33.1510 C.3 1 NON 0.0873
18
+ 6 C6 86.4830 40.9540 34.5360 C.3 1 NON -0.0361
19
+ 7 O1 83.6990 40.1630 31.3960 O.3 1 NON -0.3378
20
+ 8 O2 84.4080 37.6720 30.1660 O.3 1 NON -0.3841
21
+ 9 O3 87.3460 37.8350 30.6590 O.3 1 NON -0.3864
22
+ 10 O4 87.3050 38.3430 33.3820 O.3 1 NON -0.3866
23
+ 11 O5 84.6700 39.6390 33.4120 O.3 1 NON -0.3431
24
+ 12 C1 82.7760 42.1810 30.7350 C.3 1 NON 0.1888
25
+ 13 C2 82.5960 41.0400 31.6660 C.3 1 NON 0.1406
26
+ 14 C3 81.2000 40.3830 31.2130 C.3 1 NON 0.1144
27
+ 15 C4 80.0820 41.4300 31.3420 C.3 1 NON 0.1119
28
+ 16 C5 80.4740 42.6120 30.4080 C.3 1 NON 0.1130
29
+ 17 C6 79.4910 43.7340 30.4520 C.3 1 NON 0.0730
30
+ 18 O1 84.0330 42.8220 31.1550 O.3 1 NON -0.3401
31
+ 19 O3 80.9290 39.2470 32.0890 O.3 1 NON -0.3864
32
+ 20 O4 79.9590 41.9390 32.6690 O.3 1 NON -0.3865
33
+ 21 O5 81.7370 43.1500 30.8260 O.3 1 NON -0.3405
34
+ 22 O6 79.9240 44.6680 29.4540 O.3 1 NON -0.3924
35
+ 23 C1' 86.6530 45.9390 30.0400 C.3 1 NON 0.1854
36
+ 24 C2' 85.1640 46.3050 29.9110 C.3 1 NON 0.1339
37
+ 25 C3' 84.3530 45.2680 30.7370 C.3 1 NON 0.1144
38
+ 26 C4' 84.6490 43.8440 30.2510 C.3 1 NON 0.1184
39
+ 27 C5' 86.1590 43.5440 30.2680 C.3 1 NON 0.1134
40
+ 28 C6' 86.5000 42.2210 29.5840 C.3 1 NON 0.0730
41
+ 29 O1' 87.3940 46.8460 29.2860 O.3 1 NON -0.3649
42
+ 30 O2' 84.8880 47.5970 30.4290 O.3 1 NON -0.3841
43
+ 31 O3' 82.9840 45.5800 30.6260 O.3 1 NON -0.3864
44
+ 32 O5' 86.8610 44.5770 29.5060 O.3 1 NON -0.3407
45
+ 33 O6' 87.7560 41.7210 30.0700 O.3 1 NON -0.3924
46
+ 34 H1 83.1934 38.4264 32.4644 H 1 NON 0.0938
47
+ 35 H2 85.2753 37.3798 31.9405 H 1 NON 0.0671
48
+ 36 H3 86.4576 39.6861 30.4037 H 1 NON 0.0648
49
+ 37 H4 87.9643 39.9813 32.3176 H 1 NON 0.0646
50
+ 38 H5 85.8115 41.2048 32.4579 H 1 NON 0.0621
51
+ 39 H6 85.7083 41.6162 34.9500 H 1 NON 0.0255
52
+ 40 H7 87.4110 41.5250 34.3849 H 1 NON 0.0255
53
+ 41 H8 86.6712 40.1271 35.2366 H 1 NON 0.0255
54
+ 42 H9 84.0218 38.3594 29.6360 H 1 NON 0.2101
55
+ 43 H10 87.3657 37.1247 31.2895 H 1 NON 0.2100
56
+ 44 H11 87.6323 38.6831 34.2065 H 1 NON 0.2100
57
+ 45 H12 82.8451 41.8148 29.7001 H 1 NON 0.0938
58
+ 46 H13 82.5757 41.3470 32.7221 H 1 NON 0.0675
59
+ 47 H14 81.2662 40.0414 30.1695 H 1 NON 0.0648
60
+ 48 H15 79.1237 40.9899 31.0290 H 1 NON 0.0647
61
+ 49 H16 80.5493 42.2370 29.3767 H 1 NON 0.0647
62
+ 50 H17 79.4921 44.2062 31.4455 H 1 NON 0.0584
63
+ 51 H18 78.4799 43.3674 30.2213 H 1 NON 0.0584
64
+ 52 H19 80.1065 38.8438 31.8375 H 1 NON 0.2100
65
+ 53 H20 79.7613 41.2251 33.2637 H 1 NON 0.2100
66
+ 54 H21 79.3303 45.4094 29.4369 H 1 NON 0.2095
67
+ 55 H22 86.9638 45.9809 31.0943 H 1 NON 0.0935
68
+ 56 H23 84.8668 46.2652 28.8527 H 1 NON 0.0671
69
+ 57 H24 84.6485 45.3423 31.7940 H 1 NON 0.0648
70
+ 58 H25 84.2551 43.7295 29.2303 H 1 NON 0.0651
71
+ 59 H26 86.5118 43.5268 31.3097 H 1 NON 0.0647
72
+ 60 H27 86.5682 42.3804 28.4978 H 1 NON 0.0584
73
+ 61 H28 85.7093 41.4868 29.7980 H 1 NON 0.0584
74
+ 62 H29 87.2618 47.7225 29.6275 H 1 NON 0.2126
75
+ 63 H30 85.1461 47.6324 31.3425 H 1 NON 0.2101
76
+ 64 H31 82.4781 44.9719 31.1521 H 1 NON 0.2100
77
+ 65 H32 87.6983 41.5812 31.0078 H 1 NON 0.2095
78
+ @<TRIPOS>BOND
79
+ 1 7 1 1
80
+ 2 1 11 1
81
+ 3 1 2 1
82
+ 4 2 8 1
83
+ 5 2 3 1
84
+ 6 3 9 1
85
+ 7 3 4 1
86
+ 8 4 10 1
87
+ 9 5 4 1
88
+ 10 11 5 1
89
+ 11 5 6 1
90
+ 12 12 21 1
91
+ 13 13 12 1
92
+ 14 12 18 1
93
+ 15 18 26 1
94
+ 16 26 27 1
95
+ 17 26 25 1
96
+ 18 25 31 1
97
+ 19 25 24 1
98
+ 20 24 30 1
99
+ 21 24 23 1
100
+ 22 32 23 1
101
+ 23 23 29 1
102
+ 24 27 32 1
103
+ 25 27 28 1
104
+ 26 28 33 1
105
+ 27 13 14 1
106
+ 28 14 19 1
107
+ 29 14 15 1
108
+ 30 15 20 1
109
+ 31 15 16 1
110
+ 32 21 16 1
111
+ 33 16 17 1
112
+ 34 17 22 1
113
+ 35 13 7 1
114
+ 36 1 34 1
115
+ 37 2 35 1
116
+ 38 3 36 1
117
+ 39 4 37 1
118
+ 40 5 38 1
119
+ 41 6 39 1
120
+ 42 6 40 1
121
+ 43 6 41 1
122
+ 44 8 42 1
123
+ 45 9 43 1
124
+ 46 10 44 1
125
+ 47 12 45 1
126
+ 48 13 46 1
127
+ 49 14 47 1
128
+ 50 15 48 1
129
+ 51 16 49 1
130
+ 52 17 50 1
131
+ 53 17 51 1
132
+ 54 19 52 1
133
+ 55 20 53 1
134
+ 56 22 54 1
135
+ 57 23 55 1
136
+ 58 24 56 1
137
+ 59 25 57 1
138
+ 60 26 58 1
139
+ 61 27 59 1
140
+ 62 28 60 1
141
+ 63 28 61 1
142
+ 64 29 62 1
143
+ 65 30 63 1
144
+ 66 31 64 1
145
+ 67 33 65 1
146
+ @<TRIPOS>SUBSTRUCTURE
147
+ 1 NON 1
148
+
1gz9/1gz9_ligand.sdf ADDED
@@ -0,0 +1,138 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1gz9_ligand
2
+ -I-interpret-
3
+
4
+ 65 67 0 0 0 0 0 0 0 0999 V2000
5
+ 84.0580 39.0520 32.1980 C 0 0 0 0 0
6
+ 85.0580 38.2610 31.3190 C 0 0 0 0 0
7
+ 86.4940 38.8670 31.1370 C 0 0 0 0 0
8
+ 87.0350 39.4220 32.5010 C 0 0 0 0 0
9
+ 85.9920 40.3700 33.1510 C 0 0 0 0 0
10
+ 86.4830 40.9540 34.5360 C 0 0 0 0 0
11
+ 83.6990 40.1630 31.3960 O 0 0 0 0 0
12
+ 84.4080 37.6720 30.1660 O 0 0 0 0 0
13
+ 87.3460 37.8350 30.6590 O 0 0 0 0 0
14
+ 87.3050 38.3430 33.3820 O 0 0 0 0 0
15
+ 84.6700 39.6390 33.4120 O 0 0 0 0 0
16
+ 82.7760 42.1810 30.7350 C 0 0 0 0 0
17
+ 82.5960 41.0400 31.6660 C 0 0 0 0 0
18
+ 81.2000 40.3830 31.2130 C 0 0 0 0 0
19
+ 80.0820 41.4300 31.3420 C 0 0 0 0 0
20
+ 80.4740 42.6120 30.4080 C 0 0 0 0 0
21
+ 79.4910 43.7340 30.4520 C 0 0 0 0 0
22
+ 84.0330 42.8220 31.1550 O 0 0 0 0 0
23
+ 80.9290 39.2470 32.0890 O 0 0 0 0 0
24
+ 79.9590 41.9390 32.6690 O 0 0 0 0 0
25
+ 81.7370 43.1500 30.8260 O 0 0 0 0 0
26
+ 79.9240 44.6680 29.4540 O 0 0 0 0 0
27
+ 86.6530 45.9390 30.0400 C 0 0 0 0 0
28
+ 85.1640 46.3050 29.9110 C 0 0 0 0 0
29
+ 84.3530 45.2680 30.7370 C 0 0 0 0 0
30
+ 84.6490 43.8440 30.2510 C 0 0 0 0 0
31
+ 86.1590 43.5440 30.2680 C 0 0 0 0 0
32
+ 86.5000 42.2210 29.5840 C 0 0 0 0 0
33
+ 87.3940 46.8460 29.2860 O 0 0 0 0 0
34
+ 84.8880 47.5970 30.4290 O 0 0 0 0 0
35
+ 82.9840 45.5800 30.6260 O 0 0 0 0 0
36
+ 86.8610 44.5770 29.5060 O 0 0 0 0 0
37
+ 87.7560 41.7210 30.0700 O 0 0 0 0 0
38
+ 83.2552 38.3843 32.5109 H 0 0 0 0 0
39
+ 85.3705 37.4063 31.9190 H 0 0 0 0 0
40
+ 86.4620 39.6949 30.4287 H 0 0 0 0 0
41
+ 87.9518 39.9804 32.3122 H 0 0 0 0 0
42
+ 85.8557 41.1845 32.4396 H 0 0 0 0 0
43
+ 85.7330 41.6428 34.9248 H 0 0 0 0 0
44
+ 86.6285 40.1367 35.2424 H 0 0 0 0 0
45
+ 87.4248 41.4836 34.3922 H 0 0 0 0 0
46
+ 83.5426 37.3438 30.4209 H 0 0 0 0 0
47
+ 87.0068 37.5023 29.8248 H 0 0 0 0 0
48
+ 87.9501 37.7567 32.9798 H 0 0 0 0 0
49
+ 82.7732 41.8161 29.7079 H 0 0 0 0 0
50
+ 82.5748 41.2827 32.7284 H 0 0 0 0 0
51
+ 81.2481 40.0486 30.1767 H 0 0 0 0 0
52
+ 79.1309 40.9667 31.0797 H 0 0 0 0 0
53
+ 80.5074 42.2082 29.3961 H 0 0 0 0 0
54
+ 79.4569 44.1944 31.4394 H 0 0 0 0 0
55
+ 78.4779 43.3831 30.2554 H 0 0 0 0 0
56
+ 80.0978 38.8395 31.8348 H 0 0 0 0 0
57
+ 79.2507 42.5864 32.6978 H 0 0 0 0 0
58
+ 79.3240 45.4172 29.4367 H 0 0 0 0 0
59
+ 86.9651 45.9736 31.0838 H 0 0 0 0 0
60
+ 84.8933 46.2992 28.8552 H 0 0 0 0 0
61
+ 84.6440 45.3131 31.7865 H 0 0 0 0 0
62
+ 84.2414 43.7887 29.2416 H 0 0 0 0 0
63
+ 86.4562 43.5065 31.3160 H 0 0 0 0 0
64
+ 86.5725 42.3834 28.5086 H 0 0 0 0 0
65
+ 85.7178 41.4941 29.8027 H 0 0 0 0 0
66
+ 88.3271 46.6314 29.3558 H 0 0 0 0 0
67
+ 85.3812 48.2525 29.9303 H 0 0 0 0 0
68
+ 82.8348 46.4756 30.9378 H 0 0 0 0 0
69
+ 87.9591 40.8905 29.6334 H 0 0 0 0 0
70
+ 7 1 1 0 0 0
71
+ 1 11 1 0 0 0
72
+ 1 2 1 0 0 0
73
+ 2 8 1 0 0 0
74
+ 2 3 1 0 0 0
75
+ 3 9 1 0 0 0
76
+ 3 4 1 0 0 0
77
+ 4 10 1 0 0 0
78
+ 5 4 1 0 0 0
79
+ 11 5 1 0 0 0
80
+ 5 6 1 0 0 0
81
+ 12 21 1 0 0 0
82
+ 13 12 1 0 0 0
83
+ 12 18 1 0 0 0
84
+ 18 26 1 0 0 0
85
+ 26 27 1 0 0 0
86
+ 26 25 1 0 0 0
87
+ 25 31 1 0 0 0
88
+ 25 24 1 0 0 0
89
+ 24 30 1 0 0 0
90
+ 24 23 1 0 0 0
91
+ 32 23 1 0 0 0
92
+ 23 29 1 0 0 0
93
+ 27 32 1 0 0 0
94
+ 27 28 1 0 0 0
95
+ 28 33 1 0 0 0
96
+ 13 14 1 0 0 0
97
+ 14 19 1 0 0 0
98
+ 14 15 1 0 0 0
99
+ 15 20 1 0 0 0
100
+ 15 16 1 0 0 0
101
+ 21 16 1 0 0 0
102
+ 16 17 1 0 0 0
103
+ 17 22 1 0 0 0
104
+ 13 7 1 0 0 0
105
+ 1 34 1 0 0 0
106
+ 2 35 1 0 0 0
107
+ 3 36 1 0 0 0
108
+ 4 37 1 0 0 0
109
+ 5 38 1 0 0 0
110
+ 6 39 1 0 0 0
111
+ 6 40 1 0 0 0
112
+ 6 41 1 0 0 0
113
+ 8 42 1 0 0 0
114
+ 9 43 1 0 0 0
115
+ 10 44 1 0 0 0
116
+ 12 45 1 0 0 0
117
+ 13 46 1 0 0 0
118
+ 14 47 1 0 0 0
119
+ 15 48 1 0 0 0
120
+ 16 49 1 0 0 0
121
+ 17 50 1 0 0 0
122
+ 17 51 1 0 0 0
123
+ 19 52 1 0 0 0
124
+ 20 53 1 0 0 0
125
+ 22 54 1 0 0 0
126
+ 23 55 1 0 0 0
127
+ 24 56 1 0 0 0
128
+ 25 57 1 0 0 0
129
+ 26 58 1 0 0 0
130
+ 27 59 1 0 0 0
131
+ 28 60 1 0 0 0
132
+ 28 61 1 0 0 0
133
+ 29 62 1 0 0 0
134
+ 30 63 1 0 0 0
135
+ 31 64 1 0 0 0
136
+ 33 65 1 0 0 0
137
+ M END
138
+ $$$$
1gz9/1gz9_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1gz9/1gz9_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1i7m/1i7m_ligand.mol2 ADDED
@@ -0,0 +1,83 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Tue Oct 16 15:17:22 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1i7m_ligand
7
+ 33 34 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 23.1490 -1.5860 -38.3640 C.ar 1 CG -0.0639
14
+ 2 C2 23.0870 -2.8300 -38.9780 C.ar 1 CG -0.0062
15
+ 3 C3 23.8750 -3.1300 -40.1120 C.ar 1 CG -0.0250
16
+ 4 C4 24.7410 -2.1730 -40.6880 C.ar 1 CG 0.0262
17
+ 5 C5 25.5190 -2.5100 -41.9270 C.cat 1 CG 0.2321
18
+ 6 N6 25.8010 -3.8520 -42.2920 N.pl3 1 CG -0.2729
19
+ 7 N7 26.0040 -1.4050 -42.7060 N.pl3 1 CG -0.2729
20
+ 8 C8 24.8370 -0.9440 -40.0210 C.ar 1 CG -0.0657
21
+ 9 C9 24.0480 -0.6500 -38.8820 C.ar 1 CG -0.0711
22
+ 10 C10 23.5920 -4.5380 -40.5560 C.3 1 CG -0.0057
23
+ 11 C11 22.5880 -5.0010 -39.5170 C.2 1 CG -0.0645
24
+ 12 C12 22.2900 -3.9970 -38.6390 C.2 1 CG 0.0582
25
+ 13 N13 21.4870 -4.0380 -37.4630 N.pl3 1 CG -0.2024
26
+ 14 N14 21.2360 -5.4780 -37.0570 N.pl3 1 CG -0.1674
27
+ 15 C15 20.3360 -5.8290 -36.0820 C.cat 1 CG 0.3117
28
+ 16 N16 19.3050 -6.6550 -36.3460 N.pl3 1 CG -0.2831
29
+ 17 N17 20.4160 -5.2900 -34.8520 N.pl3 1 CG -0.2831
30
+ 18 H1 22.5217 -1.3492 -37.5123 H 1 CG 0.0583
31
+ 19 H2 26.3374 -4.0509 -43.1485 H 1 CG 0.3180
32
+ 20 H3 25.4693 -4.6272 -41.7004 H 1 CG 0.3180
33
+ 21 H4 25.7864 -0.4393 -42.4213 H 1 CG 0.3180
34
+ 22 H5 26.5694 -1.5783 -43.5493 H 1 CG 0.3180
35
+ 23 H6 25.5338 -0.1985 -40.3867 H 1 CG 0.0572
36
+ 24 H7 24.1432 0.3181 -38.4037 H 1 CG 0.0554
37
+ 25 H8 24.5027 -5.1546 -40.5342 H 1 CG 0.0591
38
+ 26 H9 23.1591 -4.5588 -41.5670 H 1 CG 0.0591
39
+ 27 H10 22.1609 -6.0019 -39.4762 H 1 CG 0.0365
40
+ 28 H11 21.1296 -3.2119 -36.9623 H 1 CG 0.2147
41
+ 29 H12 21.7633 -6.2238 -37.5331 H 1 CG 0.2976
42
+ 30 H13 18.6413 -6.9053 -35.5991 H 1 CG 0.2615
43
+ 31 H14 19.1804 -7.0362 -37.2947 H 1 CG 0.2615
44
+ 32 H15 21.1919 -4.6544 -34.6177 H 1 CG 0.2615
45
+ 33 H16 19.7013 -5.5129 -34.1446 H 1 CG 0.2615
46
+ @<TRIPOS>BOND
47
+ 1 1 2 ar
48
+ 2 1 9 ar
49
+ 3 2 3 ar
50
+ 4 2 12 1
51
+ 5 3 4 ar
52
+ 6 3 10 1
53
+ 7 4 5 1
54
+ 8 4 8 ar
55
+ 9 5 6 ar
56
+ 10 5 7 ar
57
+ 11 8 9 ar
58
+ 12 10 11 1
59
+ 13 11 12 2
60
+ 14 12 13 1
61
+ 15 13 14 1
62
+ 16 14 15 ar
63
+ 17 15 16 ar
64
+ 18 15 17 ar
65
+ 19 1 18 1
66
+ 20 6 19 1
67
+ 21 6 20 1
68
+ 22 7 21 1
69
+ 23 7 22 1
70
+ 24 8 23 1
71
+ 25 9 24 1
72
+ 26 10 25 1
73
+ 27 10 26 1
74
+ 28 11 27 1
75
+ 29 13 28 1
76
+ 30 14 29 1
77
+ 31 16 30 1
78
+ 32 16 31 1
79
+ 33 17 32 1
80
+ 34 17 33 1
81
+ @<TRIPOS>SUBSTRUCTURE
82
+ 1 CG 1
83
+
1i7m/1i7m_ligand.sdf ADDED
@@ -0,0 +1,69 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1i7m_ligand
2
+ -I-interpret-
3
+
4
+ 31 32 0 0 0 0 0 0 0 0999 V2000
5
+ 23.1490 -1.5860 -38.3640 C 0 0 0 0 0
6
+ 23.0870 -2.8300 -38.9780 C 0 0 0 0 0
7
+ 23.8750 -3.1300 -40.1120 C 0 0 0 0 0
8
+ 24.7410 -2.1730 -40.6880 C 0 0 0 0 0
9
+ 25.5190 -2.5100 -41.9270 C 0 0 0 0 0
10
+ 25.8010 -3.8520 -42.2920 N 0 0 0 0 0
11
+ 26.0040 -1.4050 -42.7060 N 0 0 0 0 0
12
+ 24.8370 -0.9440 -40.0210 C 0 0 0 0 0
13
+ 24.0480 -0.6500 -38.8820 C 0 0 0 0 0
14
+ 23.5920 -4.5380 -40.5560 C 0 0 0 0 0
15
+ 22.5880 -5.0010 -39.5170 C 0 0 0 0 0
16
+ 22.2900 -3.9970 -38.6390 C 0 0 0 0 0
17
+ 21.4870 -4.0380 -37.4630 N 0 0 0 0 0
18
+ 21.2360 -5.4780 -37.0570 N 0 0 0 0 0
19
+ 20.3360 -5.8290 -36.0820 C 0 0 0 0 0
20
+ 19.3050 -6.6550 -36.3460 N 0 0 0 0 0
21
+ 20.4160 -5.2900 -34.8520 N 0 0 0 0 0
22
+ 22.5182 -1.3479 -37.5076 H 0 0 0 0 0
23
+ 26.3589 -4.0480 -43.1231 H 0 0 0 0 0
24
+ 26.5639 -1.5766 -43.5412 H 0 0 0 0 0
25
+ 25.7885 -0.4487 -42.4240 H 0 0 0 0 0
26
+ 25.5377 -0.1943 -40.3887 H 0 0 0 0 0
27
+ 24.1438 0.3235 -38.4011 H 0 0 0 0 0
28
+ 24.4837 -5.1631 -40.6031 H 0 0 0 0 0
29
+ 23.2164 -4.6012 -41.5773 H 0 0 0 0 0
30
+ 22.1605 -6.0028 -39.4762 H 0 0 0 0 0
31
+ 21.1331 -3.2199 -36.9672 H 0 0 0 0 0
32
+ 21.7581 -6.2165 -37.5285 H 0 0 0 0 0
33
+ 18.6139 -6.8553 -35.6230 H 0 0 0 0 0
34
+ 19.2155 -7.0801 -37.2689 H 0 0 0 0 0
35
+ 21.1498 -4.6147 -34.6379 H 0 0 0 0 0
36
+ 1 2 4 0 0 0
37
+ 1 9 4 0 0 0
38
+ 2 3 4 0 0 0
39
+ 2 12 1 0 0 0
40
+ 3 4 4 0 0 0
41
+ 3 10 1 0 0 0
42
+ 4 5 1 0 0 0
43
+ 4 8 4 0 0 0
44
+ 5 6 2 0 0 0
45
+ 5 7 1 0 0 0
46
+ 8 9 4 0 0 0
47
+ 10 11 1 0 0 0
48
+ 11 12 2 0 0 0
49
+ 12 13 1 0 0 0
50
+ 13 14 1 0 0 0
51
+ 14 15 1 0 0 0
52
+ 15 16 1 0 0 0
53
+ 15 17 2 0 0 0
54
+ 1 18 1 0 0 0
55
+ 6 19 1 0 0 0
56
+ 7 20 1 0 0 0
57
+ 7 21 1 0 0 0
58
+ 8 22 1 0 0 0
59
+ 9 23 1 0 0 0
60
+ 10 24 1 0 0 0
61
+ 10 25 1 0 0 0
62
+ 11 26 1 0 0 0
63
+ 13 27 1 0 0 0
64
+ 14 28 1 0 0 0
65
+ 16 29 1 0 0 0
66
+ 16 30 1 0 0 0
67
+ 17 31 1 0 0 0
68
+ M END
69
+ $$$$
1i7m/1i7m_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1i7m/1i7m_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1icj/1icj_ligand.mol2 ADDED
@@ -0,0 +1,147 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Fri Nov 18 12:28:26 2016
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1icj_ligand
7
+ 66 65 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 O1 31.5930 37.8640 77.3400 O.3 1 PGO -0.3927
14
+ 2 C2 32.7220 38.6250 77.8210 C.3 1 PGO 0.0676
15
+ 3 C3 33.2650 39.5420 76.6910 C.3 1 PGO 0.0708
16
+ 4 O4 34.0800 38.7760 75.7890 O.3 1 PGO -0.3752
17
+ 5 C5 33.4030 38.6190 74.5350 C.3 1 PGO 0.0711
18
+ 6 C6 32.9820 37.1340 74.3590 C.3 1 PGO 0.0711
19
+ 7 O7 33.1620 36.7270 72.9870 O.3 1 PGO -0.3752
20
+ 8 C8 33.9580 35.5330 72.9470 C.3 1 PGO 0.0711
21
+ 9 C9 35.2910 35.8630 72.2860 C.3 1 PGO 0.0711
22
+ 10 O10 35.8300 34.6900 71.6800 O.3 1 PGO -0.3752
23
+ 11 C11 36.5270 35.0520 70.4860 C.3 1 PGO 0.0711
24
+ 12 C12 37.9410 35.4510 70.8210 C.3 1 PGO 0.0711
25
+ 13 O13 37.9120 36.6720 71.5500 O.3 1 PGO -0.3752
26
+ 14 C14 39.2190 37.2430 71.5720 C.3 1 PGO 0.0711
27
+ 15 C15 39.1100 38.7760 71.4810 C.3 1 PGO 0.0711
28
+ 16 O16 38.3540 39.3020 72.5870 O.3 1 PGO -0.3752
29
+ 17 C17 37.1910 39.9600 72.0860 C.3 1 PGO 0.0711
30
+ 18 C18 36.6810 40.9670 73.1200 C.3 1 PGO 0.0711
31
+ 19 O19 35.2870 40.7370 73.3840 O.3 1 PGO -0.3752
32
+ 20 C20 34.4980 41.1640 72.2560 C.3 1 PGO 0.0711
33
+ 21 C21 34.2290 42.6820 72.3390 C.3 1 PGO 0.0711
34
+ 22 O22 33.0790 42.9350 73.1700 O.3 1 PGO -0.3752
35
+ 23 C23 33.4810 43.6300 74.3650 C.3 1 PGO 0.0711
36
+ 24 C24 33.2950 45.1460 74.1690 C.3 1 PGO 0.0711
37
+ 25 O25 34.1310 45.6080 73.0770 O.3 1 PGO -0.3752
38
+ 26 C26 33.3240 46.2780 72.0700 C.3 1 PGO 0.0708
39
+ 27 C27 33.6270 45.7220 70.6550 C.3 1 PGO 0.0676
40
+ 28 O28 32.6460 44.7310 70.3040 O.3 1 PGO -0.3927
41
+ 29 H1 31.2680 37.3067 78.0373 H 1 PGO 0.2095
42
+ 30 H2 33.5158 37.9350 78.1431 H 1 PGO 0.0580
43
+ 31 H3 32.4069 39.2449 78.6733 H 1 PGO 0.0580
44
+ 32 H4 33.8691 40.3476 77.1337 H 1 PGO 0.0583
45
+ 33 H5 32.4203 39.9786 76.1380 H 1 PGO 0.0583
46
+ 34 H6 34.0766 38.9092 73.7153 H 1 PGO 0.0583
47
+ 35 H7 32.5083 39.2586 74.5182 H 1 PGO 0.0583
48
+ 36 H8 31.9236 37.0206 74.6362 H 1 PGO 0.0583
49
+ 37 H9 33.6017 36.5005 75.0106 H 1 PGO 0.0583
50
+ 38 H10 33.4368 34.7588 72.3649 H 1 PGO 0.0583
51
+ 39 H11 34.1314 35.1681 73.9701 H 1 PGO 0.0583
52
+ 40 H12 35.9930 36.2378 73.0454 H 1 PGO 0.0583
53
+ 41 H13 35.1369 36.6341 71.5168 H 1 PGO 0.0583
54
+ 42 H14 36.0132 35.8976 70.0054 H 1 PGO 0.0583
55
+ 43 H15 36.5431 34.1938 69.7981 H 1 PGO 0.0583
56
+ 44 H16 38.5162 35.5878 69.8934 H 1 PGO 0.0583
57
+ 45 H17 38.4116 34.6667 71.4320 H 1 PGO 0.0583
58
+ 46 H18 39.7988 36.8651 70.7170 H 1 PGO 0.0583
59
+ 47 H19 39.7245 36.9662 72.5089 H 1 PGO 0.0583
60
+ 48 H20 38.6081 39.0465 70.5403 H 1 PGO 0.0583
61
+ 49 H21 40.1203 39.2108 71.4958 H 1 PGO 0.0583
62
+ 50 H22 36.4076 39.2146 71.8846 H 1 PGO 0.0583
63
+ 51 H23 37.4427 40.4883 71.1546 H 1 PGO 0.0583
64
+ 52 H24 36.8146 41.9874 72.7315 H 1 PGO 0.0583
65
+ 53 H25 37.2522 40.8521 74.0530 H 1 PGO 0.0583
66
+ 54 H26 33.5395 40.6244 72.2576 H 1 PGO 0.0583
67
+ 55 H27 35.0425 40.9416 71.3264 H 1 PGO 0.0583
68
+ 56 H28 34.0414 43.0743 71.3286 H 1 PGO 0.0583
69
+ 57 H29 35.1074 43.1844 72.7703 H 1 PGO 0.0583
70
+ 58 H30 34.5392 43.4153 74.5748 H 1 PGO 0.0583
71
+ 59 H31 32.8636 43.2919 75.2103 H 1 PGO 0.0583
72
+ 60 H32 33.5787 45.6710 75.0931 H 1 PGO 0.0583
73
+ 61 H33 32.2409 45.3572 73.9361 H 1 PGO 0.0583
74
+ 62 H34 33.5469 47.3550 72.0886 H 1 PGO 0.0583
75
+ 63 H35 32.2597 46.1198 72.2983 H 1 PGO 0.0583
76
+ 64 H36 34.6274 45.2647 70.6482 H 1 PGO 0.0580
77
+ 65 H37 33.5944 46.5437 69.9244 H 1 PGO 0.0580
78
+ 66 H38 32.6747 44.0212 70.9349 H 1 PGO 0.2095
79
+ @<TRIPOS>BOND
80
+ 1 1 2 1
81
+ 2 2 3 1
82
+ 3 3 4 1
83
+ 4 4 5 1
84
+ 5 5 6 1
85
+ 6 6 7 1
86
+ 7 7 8 1
87
+ 8 8 9 1
88
+ 9 9 10 1
89
+ 10 10 11 1
90
+ 11 11 12 1
91
+ 12 12 13 1
92
+ 13 13 14 1
93
+ 14 14 15 1
94
+ 15 15 16 1
95
+ 16 16 17 1
96
+ 17 17 18 1
97
+ 18 18 19 1
98
+ 19 19 20 1
99
+ 20 20 21 1
100
+ 21 21 22 1
101
+ 22 22 23 1
102
+ 23 23 24 1
103
+ 24 24 25 1
104
+ 25 25 26 1
105
+ 26 26 27 1
106
+ 27 27 28 1
107
+ 28 1 29 1
108
+ 29 2 30 1
109
+ 30 2 31 1
110
+ 31 3 32 1
111
+ 32 3 33 1
112
+ 33 5 34 1
113
+ 34 5 35 1
114
+ 35 6 36 1
115
+ 36 6 37 1
116
+ 37 8 38 1
117
+ 38 8 39 1
118
+ 39 9 40 1
119
+ 40 9 41 1
120
+ 41 11 42 1
121
+ 42 11 43 1
122
+ 43 12 44 1
123
+ 44 12 45 1
124
+ 45 14 46 1
125
+ 46 14 47 1
126
+ 47 15 48 1
127
+ 48 15 49 1
128
+ 49 17 50 1
129
+ 50 17 51 1
130
+ 51 18 52 1
131
+ 52 18 53 1
132
+ 53 20 54 1
133
+ 54 20 55 1
134
+ 55 21 56 1
135
+ 56 21 57 1
136
+ 57 23 58 1
137
+ 58 23 59 1
138
+ 59 24 60 1
139
+ 60 24 61 1
140
+ 61 26 62 1
141
+ 62 26 63 1
142
+ 63 27 64 1
143
+ 64 27 65 1
144
+ 65 28 66 1
145
+ @<TRIPOS>SUBSTRUCTURE
146
+ 1 PGO 1
147
+
1icj/1icj_ligand.sdf ADDED
@@ -0,0 +1,137 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1icj_ligand
2
+ -I-interpret-
3
+
4
+ 66 65 0 0 0 0 0 0 0 0999 V2000
5
+ 31.5930 37.8640 77.3400 O 0 0 0 0 0
6
+ 32.7220 38.6250 77.8210 C 0 0 0 0 0
7
+ 33.2650 39.5420 76.6910 C 0 0 0 0 0
8
+ 34.0800 38.7760 75.7890 O 0 0 0 0 0
9
+ 33.4030 38.6190 74.5350 C 0 0 0 0 0
10
+ 32.9820 37.1340 74.3590 C 0 0 0 0 0
11
+ 33.1620 36.7270 72.9870 O 0 0 0 0 0
12
+ 33.9580 35.5330 72.9470 C 0 0 0 0 0
13
+ 35.2910 35.8630 72.2860 C 0 0 0 0 0
14
+ 35.8300 34.6900 71.6800 O 0 0 0 0 0
15
+ 36.5270 35.0520 70.4860 C 0 0 0 0 0
16
+ 37.9410 35.4510 70.8210 C 0 0 0 0 0
17
+ 37.9120 36.6720 71.5500 O 0 0 0 0 0
18
+ 39.2190 37.2430 71.5720 C 0 0 0 0 0
19
+ 39.1100 38.7760 71.4810 C 0 0 0 0 0
20
+ 38.3540 39.3020 72.5870 O 0 0 0 0 0
21
+ 37.1910 39.9600 72.0860 C 0 0 0 0 0
22
+ 36.6810 40.9670 73.1200 C 0 0 0 0 0
23
+ 35.2870 40.7370 73.3840 O 0 0 0 0 0
24
+ 34.4980 41.1640 72.2560 C 0 0 0 0 0
25
+ 34.2290 42.6820 72.3390 C 0 0 0 0 0
26
+ 33.0790 42.9350 73.1700 O 0 0 0 0 0
27
+ 33.4810 43.6300 74.3650 C 0 0 0 0 0
28
+ 33.2950 45.1460 74.1690 C 0 0 0 0 0
29
+ 34.1310 45.6080 73.0770 O 0 0 0 0 0
30
+ 33.3240 46.2780 72.0700 C 0 0 0 0 0
31
+ 33.6270 45.7220 70.6550 C 0 0 0 0 0
32
+ 32.6460 44.7310 70.3040 O 0 0 0 0 0
33
+ 31.2646 37.3008 78.0447 H 0 0 0 0 0
34
+ 33.5088 37.9393 78.1355 H 0 0 0 0 0
35
+ 32.4064 39.2416 78.6626 H 0 0 0 0 0
36
+ 33.8661 40.3376 77.1312 H 0 0 0 0 0
37
+ 32.4267 39.9710 76.1420 H 0 0 0 0 0
38
+ 34.0699 38.9072 73.7225 H 0 0 0 0 0
39
+ 32.5168 39.2533 74.5176 H 0 0 0 0 0
40
+ 31.9317 37.0255 74.6294 H 0 0 0 0 0
41
+ 33.6009 36.5081 75.0019 H 0 0 0 0 0
42
+ 33.4415 34.7602 72.3778 H 0 0 0 0 0
43
+ 34.1256 35.1632 73.9586 H 0 0 0 0 0
44
+ 35.9864 36.2327 73.0396 H 0 0 0 0 0
45
+ 35.1370 36.6259 71.5229 H 0 0 0 0 0
46
+ 36.0183 35.8917 70.0124 H 0 0 0 0 0
47
+ 36.5445 34.1998 69.8066 H 0 0 0 0 0
48
+ 38.5151 35.5819 69.9037 H 0 0 0 0 0
49
+ 38.4119 34.6730 71.4219 H 0 0 0 0 0
50
+ 39.7938 36.8684 70.7250 H 0 0 0 0 0
51
+ 39.7201 36.9686 72.5003 H 0 0 0 0 0
52
+ 38.6022 39.0374 70.5526 H 0 0 0 0 0
53
+ 40.1132 39.2015 71.5073 H 0 0 0 0 0
54
+ 36.4147 39.2207 71.8888 H 0 0 0 0 0
55
+ 37.4421 40.4849 71.1643 H 0 0 0 0 0
56
+ 36.8105 41.9770 72.7312 H 0 0 0 0 0
57
+ 37.2455 40.8484 74.0449 H 0 0 0 0 0
58
+ 33.5468 40.6318 72.2635 H 0 0 0 0 0
59
+ 35.0424 40.9474 71.3369 H 0 0 0 0 0
60
+ 34.0390 43.0675 71.3373 H 0 0 0 0 0
61
+ 35.0989 43.1769 72.7708 H 0 0 0 0 0
62
+ 34.5300 43.4178 74.5716 H 0 0 0 0 0
63
+ 32.8680 43.2953 75.2019 H 0 0 0 0 0
64
+ 33.5795 45.6648 75.0844 H 0 0 0 0 0
65
+ 32.2507 45.3532 73.9353 H 0 0 0 0 0
66
+ 33.5587 47.3423 72.0851 H 0 0 0 0 0
67
+ 32.2713 46.1069 72.2949 H 0 0 0 0 0
68
+ 34.6178 45.2677 70.6496 H 0 0 0 0 0
69
+ 33.5929 46.5366 69.9315 H 0 0 0 0 0
70
+ 32.8373 44.3894 69.4274 H 0 0 0 0 0
71
+ 1 2 1 0 0 0
72
+ 2 3 1 0 0 0
73
+ 3 4 1 0 0 0
74
+ 4 5 1 0 0 0
75
+ 5 6 1 0 0 0
76
+ 6 7 1 0 0 0
77
+ 7 8 1 0 0 0
78
+ 8 9 1 0 0 0
79
+ 9 10 1 0 0 0
80
+ 10 11 1 0 0 0
81
+ 11 12 1 0 0 0
82
+ 12 13 1 0 0 0
83
+ 13 14 1 0 0 0
84
+ 14 15 1 0 0 0
85
+ 15 16 1 0 0 0
86
+ 16 17 1 0 0 0
87
+ 17 18 1 0 0 0
88
+ 18 19 1 0 0 0
89
+ 19 20 1 0 0 0
90
+ 20 21 1 0 0 0
91
+ 21 22 1 0 0 0
92
+ 22 23 1 0 0 0
93
+ 23 24 1 0 0 0
94
+ 24 25 1 0 0 0
95
+ 25 26 1 0 0 0
96
+ 26 27 1 0 0 0
97
+ 27 28 1 0 0 0
98
+ 1 29 1 0 0 0
99
+ 2 30 1 0 0 0
100
+ 2 31 1 0 0 0
101
+ 3 32 1 0 0 0
102
+ 3 33 1 0 0 0
103
+ 5 34 1 0 0 0
104
+ 5 35 1 0 0 0
105
+ 6 36 1 0 0 0
106
+ 6 37 1 0 0 0
107
+ 8 38 1 0 0 0
108
+ 8 39 1 0 0 0
109
+ 9 40 1 0 0 0
110
+ 9 41 1 0 0 0
111
+ 11 42 1 0 0 0
112
+ 11 43 1 0 0 0
113
+ 12 44 1 0 0 0
114
+ 12 45 1 0 0 0
115
+ 14 46 1 0 0 0
116
+ 14 47 1 0 0 0
117
+ 15 48 1 0 0 0
118
+ 15 49 1 0 0 0
119
+ 17 50 1 0 0 0
120
+ 17 51 1 0 0 0
121
+ 18 52 1 0 0 0
122
+ 18 53 1 0 0 0
123
+ 20 54 1 0 0 0
124
+ 20 55 1 0 0 0
125
+ 21 56 1 0 0 0
126
+ 21 57 1 0 0 0
127
+ 23 58 1 0 0 0
128
+ 23 59 1 0 0 0
129
+ 24 60 1 0 0 0
130
+ 24 61 1 0 0 0
131
+ 26 62 1 0 0 0
132
+ 26 63 1 0 0 0
133
+ 27 64 1 0 0 0
134
+ 27 65 1 0 0 0
135
+ 28 66 1 0 0 0
136
+ M END
137
+ $$$$
1icj/1icj_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1icj/1icj_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1mfd/1mfd_ligand.mol2 ADDED
@@ -0,0 +1,152 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:45 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1mfd_ligand
7
+ 67 69 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 20.6750 40.5530 23.0620 C.3 1 GLA 0.1885
14
+ 2 C2 19.5720 41.2010 23.9930 C.3 1 GLA 0.1341
15
+ 3 C3 20.1140 42.4320 24.7620 C.3 1 GLA 0.1141
16
+ 4 C4 21.5470 42.1810 25.2890 C.3 1 GLA 0.1119
17
+ 5 C5 22.4370 41.7720 24.1090 C.3 1 GLA 0.1130
18
+ 6 C6 23.9700 41.7110 24.2210 C.3 1 GLA 0.0730
19
+ 7 O2 18.3600 41.6300 23.3570 O.3 1 GLA -0.3841
20
+ 8 O3 19.2250 42.6400 25.8700 O.3 1 GLA -0.3864
21
+ 9 O4 21.4030 41.1540 26.2400 O.3 1 GLA -0.3865
22
+ 10 O5 21.9360 40.4880 23.6930 O.3 1 GLA -0.3405
23
+ 11 O6 24.5790 42.7700 23.4630 O.3 1 GLA -0.3924
24
+ 12 C1 21.9620 41.6870 19.8440 C.3 1 MMA 0.1880
25
+ 13 C2 21.0370 40.7650 20.6280 C.3 1 MMA 0.1410
26
+ 14 C3 19.6410 40.7110 20.0060 C.3 1 MMA 0.1209
27
+ 15 C4 19.0560 42.1370 19.8550 C.3 1 MMA 0.1123
28
+ 16 C5 20.0520 42.9340 18.9460 C.3 1 MMA 0.1130
29
+ 17 C6 19.6210 44.3900 18.6390 C.3 1 MMA 0.0730
30
+ 18 C7 23.6620 40.7160 18.3280 C.3 1 MMA 0.0395
31
+ 19 O1 22.2840 41.0760 18.5930 O.3 1 MMA -0.3519
32
+ 20 O2 20.9260 41.3510 21.9120 O.3 1 MMA -0.3377
33
+ 21 O3 18.8070 39.9600 20.8850 O.3 1 MMA -0.3401
34
+ 22 O4 17.7210 42.1610 19.3700 O.3 1 MMA -0.3865
35
+ 23 O5 21.3270 42.9580 19.6300 O.3 1 MMA -0.3405
36
+ 24 O6 18.9540 45.0340 19.7230 O.3 1 MMA -0.3924
37
+ 25 C1 17.9140 39.0740 20.2720 C.3 1 ABE 0.1859
38
+ 26 C2 16.8540 38.7670 21.3500 C.3 1 ABE 0.1084
39
+ 27 C3 17.4230 37.8610 22.4500 C.3 1 ABE 0.0065
40
+ 28 C4 18.1380 36.6480 21.8660 C.3 1 ABE 0.0837
41
+ 29 C5 19.2340 37.1010 20.8540 C.3 1 ABE 0.0849
42
+ 30 C6 19.9060 35.9110 20.1660 C.3 1 ABE -0.0361
43
+ 31 O2 16.4790 40.0190 21.9370 O.3 1 ABE -0.3867
44
+ 32 O4 17.2290 35.7600 21.2390 O.3 1 ABE -0.3892
45
+ 33 O5 18.6320 37.9200 19.8240 O.3 1 ABE -0.3433
46
+ 34 H1 20.3419 39.5469 22.7673 H 1 GLA 0.0938
47
+ 35 H2 19.2994 40.4289 24.7275 H 1 GLA 0.0671
48
+ 36 H3 20.1174 43.3137 24.1043 H 1 GLA 0.0648
49
+ 37 H4 21.9583 43.0843 25.7632 H 1 GLA 0.0647
50
+ 38 H5 22.2360 42.5021 23.3112 H 1 GLA 0.0647
51
+ 39 H6 24.3217 40.7428 23.8351 H 1 GLA 0.0584
52
+ 40 H7 24.2589 41.8115 25.2776 H 1 GLA 0.0584
53
+ 41 H8 17.9413 40.8855 22.9410 H 1 GLA 0.2101
54
+ 42 H9 19.2226 41.8669 26.4221 H 1 GLA 0.2100
55
+ 43 H10 20.8182 41.4431 26.9306 H 1 GLA 0.2100
56
+ 44 H11 25.5238 42.7142 23.5455 H 1 GLA 0.2095
57
+ 45 H12 22.8876 41.8426 20.4177 H 1 GLA 0.0937
58
+ 46 H13 21.4614 39.7519 20.6877 H 1 GLA 0.0675
59
+ 47 H14 19.6892 40.2254 19.0202 H 1 GLA 0.0651
60
+ 48 H15 19.0431 42.6085 20.8487 H 1 GLA 0.0647
61
+ 49 H16 20.1555 42.3992 17.9904 H 1 GLA 0.0647
62
+ 50 H17 18.9421 44.3755 17.7736 H 1 GLA 0.0584
63
+ 51 H18 20.5202 44.9726 18.3899 H 1 GLA 0.0584
64
+ 52 H19 23.7364 40.2605 17.3295 H 1 GLA 0.0525
65
+ 53 H20 24.0052 39.9963 19.0858 H 1 GLA 0.0525
66
+ 54 H21 24.2907 41.6178 18.3673 H 1 GLA 0.0525
67
+ 55 H22 17.6888 41.7504 18.5139 H 1 GLA 0.2100
68
+ 56 H23 18.1685 44.5475 19.9439 H 1 GLA 0.2095
69
+ 57 H24 17.4317 39.5498 19.4054 H 1 GLA 0.0937
70
+ 58 H25 15.9809 38.2823 20.8888 H 1 GLA 0.0645
71
+ 59 H26 16.5976 37.5148 23.0894 H 1 GLA 0.0317
72
+ 60 H27 18.1374 38.4393 23.0544 H 1 GLA 0.0317
73
+ 61 H28 18.6284 36.1101 22.6907 H 1 GLA 0.0620
74
+ 62 H29 19.9954 37.6839 21.3931 H 1 GLA 0.0620
75
+ 63 H30 20.6693 36.2768 19.4635 H 1 GLA 0.0255
76
+ 64 H31 19.1503 35.3304 19.6166 H 1 GLA 0.0255
77
+ 65 H32 20.3816 35.2703 20.9232 H 1 GLA 0.0255
78
+ 66 H33 17.2441 40.4276 22.3245 H 1 GLA 0.2100
79
+ 67 H34 16.7806 36.2129 20.5345 H 1 GLA 0.2099
80
+ @<TRIPOS>BOND
81
+ 1 1 10 1
82
+ 2 1 2 1
83
+ 3 2 7 1
84
+ 4 2 3 1
85
+ 5 3 8 1
86
+ 6 3 4 1
87
+ 7 4 9 1
88
+ 8 5 4 1
89
+ 9 10 5 1
90
+ 10 5 6 1
91
+ 11 6 11 1
92
+ 12 12 23 1
93
+ 13 12 19 1
94
+ 14 13 12 1
95
+ 15 13 20 1
96
+ 16 14 13 1
97
+ 17 21 14 1
98
+ 18 14 15 1
99
+ 19 15 22 1
100
+ 20 15 16 1
101
+ 21 16 23 1
102
+ 22 16 17 1
103
+ 23 17 24 1
104
+ 24 19 18 1
105
+ 25 25 33 1
106
+ 26 25 26 1
107
+ 27 26 31 1
108
+ 28 26 27 1
109
+ 29 27 28 1
110
+ 30 28 32 1
111
+ 31 29 28 1
112
+ 32 33 29 1
113
+ 33 29 30 1
114
+ 34 20 1 1
115
+ 35 21 25 1
116
+ 36 1 34 1
117
+ 37 2 35 1
118
+ 38 3 36 1
119
+ 39 4 37 1
120
+ 40 5 38 1
121
+ 41 6 39 1
122
+ 42 6 40 1
123
+ 43 7 41 1
124
+ 44 8 42 1
125
+ 45 9 43 1
126
+ 46 11 44 1
127
+ 47 12 45 1
128
+ 48 13 46 1
129
+ 49 14 47 1
130
+ 50 15 48 1
131
+ 51 16 49 1
132
+ 52 17 50 1
133
+ 53 17 51 1
134
+ 54 18 52 1
135
+ 55 18 53 1
136
+ 56 18 54 1
137
+ 57 22 55 1
138
+ 58 24 56 1
139
+ 59 25 57 1
140
+ 60 26 58 1
141
+ 61 27 59 1
142
+ 62 27 60 1
143
+ 63 28 61 1
144
+ 64 29 62 1
145
+ 65 30 63 1
146
+ 66 30 64 1
147
+ 67 30 65 1
148
+ 68 31 66 1
149
+ 69 32 67 1
150
+ @<TRIPOS>SUBSTRUCTURE
151
+ 1 GLA 1
152
+
1mfd/1mfd_ligand.sdf ADDED
@@ -0,0 +1,142 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1mfd_ligand
2
+ -I-interpret-
3
+
4
+ 67 69 0 0 0 0 0 0 0 0999 V2000
5
+ 20.6750 40.5530 23.0620 C 0 0 0 0 0
6
+ 19.5720 41.2010 23.9930 C 0 0 0 0 0
7
+ 20.1140 42.4320 24.7620 C 0 0 0 0 0
8
+ 21.5470 42.1810 25.2890 C 0 0 0 0 0
9
+ 22.4370 41.7720 24.1090 C 0 0 0 0 0
10
+ 23.9700 41.7110 24.2210 C 0 0 0 0 0
11
+ 18.3600 41.6300 23.3570 O 0 0 0 0 0
12
+ 19.2250 42.6400 25.8700 O 0 0 0 0 0
13
+ 21.4030 41.1540 26.2400 O 0 0 0 0 0
14
+ 21.9360 40.4880 23.6930 O 0 0 0 0 0
15
+ 24.5790 42.7700 23.4630 O 0 0 0 0 0
16
+ 21.9620 41.6870 19.8440 C 0 0 0 0 0
17
+ 21.0370 40.7650 20.6280 C 0 0 0 0 0
18
+ 19.6410 40.7110 20.0060 C 0 0 0 0 0
19
+ 19.0560 42.1370 19.8550 C 0 0 0 0 0
20
+ 20.0520 42.9340 18.9460 C 0 0 0 0 0
21
+ 19.6210 44.3900 18.6390 C 0 0 0 0 0
22
+ 23.6620 40.7160 18.3280 C 0 0 0 0 0
23
+ 22.2840 41.0760 18.5930 O 0 0 0 0 0
24
+ 20.9260 41.3510 21.9120 O 0 0 0 0 0
25
+ 18.8070 39.9600 20.8850 O 0 0 0 0 0
26
+ 17.7210 42.1610 19.3700 O 0 0 0 0 0
27
+ 21.3270 42.9580 19.6300 O 0 0 0 0 0
28
+ 18.9540 45.0340 19.7230 O 0 0 0 0 0
29
+ 17.9140 39.0740 20.2720 C 0 0 0 0 0
30
+ 16.8540 38.7670 21.3500 C 0 0 0 0 0
31
+ 17.4230 37.8610 22.4500 C 0 0 0 0 0
32
+ 18.1380 36.6480 21.8660 C 0 0 0 0 0
33
+ 19.2340 37.1010 20.8540 C 0 0 0 0 0
34
+ 19.9060 35.9110 20.1660 C 0 0 0 0 0
35
+ 16.4790 40.0190 21.9370 O 0 0 0 0 0
36
+ 17.2290 35.7600 21.2390 O 0 0 0 0 0
37
+ 18.6320 37.9200 19.8240 O 0 0 0 0 0
38
+ 20.2777 39.5672 22.8202 H 0 0 0 0 0
39
+ 19.3251 40.3650 24.6474 H 0 0 0 0 0
40
+ 20.1599 43.2996 24.1037 H 0 0 0 0 0
41
+ 22.0158 43.0539 25.7432 H 0 0 0 0 0
42
+ 22.3513 42.6072 23.4139 H 0 0 0 0 0
43
+ 24.3137 40.7543 23.8277 H 0 0 0 0 0
44
+ 24.2509 41.8216 25.2684 H 0 0 0 0 0
45
+ 17.9823 40.8980 22.8639 H 0 0 0 0 0
46
+ 18.3366 42.7955 25.5412 H 0 0 0 0 0
47
+ 20.8397 41.4584 26.9552 H 0 0 0 0 0
48
+ 25.5337 42.7136 23.5464 H 0 0 0 0 0
49
+ 22.8783 41.8519 20.4109 H 0 0 0 0 0
50
+ 21.4333 39.7497 20.6429 H 0 0 0 0 0
51
+ 19.6942 40.2531 19.0183 H 0 0 0 0 0
52
+ 18.9682 42.6066 20.8347 H 0 0 0 0 0
53
+ 20.0893 42.4287 17.9809 H 0 0 0 0 0
54
+ 18.9219 44.3526 17.8035 H 0 0 0 0 0
55
+ 20.5265 44.9597 18.4301 H 0 0 0 0 0
56
+ 24.2838 41.6104 18.3673 H 0 0 0 0 0
57
+ 24.0009 40.0030 19.0796 H 0 0 0 0 0
58
+ 23.7344 40.2648 17.3384 H 0 0 0 0 0
59
+ 17.4231 43.0710 19.3011 H 0 0 0 0 0
60
+ 18.7164 45.9278 19.4654 H 0 0 0 0 0
61
+ 17.4259 39.4753 19.3839 H 0 0 0 0 0
62
+ 16.0069 38.2537 20.8949 H 0 0 0 0 0
63
+ 16.5964 37.5088 23.0671 H 0 0 0 0 0
64
+ 18.1425 38.4370 23.0319 H 0 0 0 0 0
65
+ 18.6117 36.1137 22.6895 H 0 0 0 0 0
66
+ 19.9837 37.6550 21.4190 H 0 0 0 0 0
67
+ 20.3768 35.2770 20.9173 H 0 0 0 0 0
68
+ 19.1562 35.3365 19.6221 H 0 0 0 0 0
69
+ 20.6621 36.2747 19.4702 H 0 0 0 0 0
70
+ 15.8174 39.8674 22.6159 H 0 0 0 0 0
71
+ 17.7105 35.0096 20.8831 H 0 0 0 0 0
72
+ 1 10 1 0 0 0
73
+ 1 2 1 0 0 0
74
+ 2 7 1 0 0 0
75
+ 2 3 1 0 0 0
76
+ 3 8 1 0 0 0
77
+ 3 4 1 0 0 0
78
+ 4 9 1 0 0 0
79
+ 5 4 1 0 0 0
80
+ 10 5 1 0 0 0
81
+ 5 6 1 0 0 0
82
+ 6 11 1 0 0 0
83
+ 12 23 1 0 0 0
84
+ 12 19 1 0 0 0
85
+ 13 12 1 0 0 0
86
+ 13 20 1 0 0 0
87
+ 14 13 1 0 0 0
88
+ 21 14 1 0 0 0
89
+ 14 15 1 0 0 0
90
+ 15 22 1 0 0 0
91
+ 15 16 1 0 0 0
92
+ 16 23 1 0 0 0
93
+ 16 17 1 0 0 0
94
+ 17 24 1 0 0 0
95
+ 19 18 1 0 0 0
96
+ 25 33 1 0 0 0
97
+ 25 26 1 0 0 0
98
+ 26 31 1 0 0 0
99
+ 26 27 1 0 0 0
100
+ 27 28 1 0 0 0
101
+ 28 32 1 0 0 0
102
+ 29 28 1 0 0 0
103
+ 33 29 1 0 0 0
104
+ 29 30 1 0 0 0
105
+ 20 1 1 0 0 0
106
+ 21 25 1 0 0 0
107
+ 1 34 1 0 0 0
108
+ 2 35 1 0 0 0
109
+ 3 36 1 0 0 0
110
+ 4 37 1 0 0 0
111
+ 5 38 1 0 0 0
112
+ 6 39 1 0 0 0
113
+ 6 40 1 0 0 0
114
+ 7 41 1 0 0 0
115
+ 8 42 1 0 0 0
116
+ 9 43 1 0 0 0
117
+ 11 44 1 0 0 0
118
+ 12 45 1 0 0 0
119
+ 13 46 1 0 0 0
120
+ 14 47 1 0 0 0
121
+ 15 48 1 0 0 0
122
+ 16 49 1 0 0 0
123
+ 17 50 1 0 0 0
124
+ 17 51 1 0 0 0
125
+ 18 52 1 0 0 0
126
+ 18 53 1 0 0 0
127
+ 18 54 1 0 0 0
128
+ 22 55 1 0 0 0
129
+ 24 56 1 0 0 0
130
+ 25 57 1 0 0 0
131
+ 26 58 1 0 0 0
132
+ 27 59 1 0 0 0
133
+ 27 60 1 0 0 0
134
+ 28 61 1 0 0 0
135
+ 29 62 1 0 0 0
136
+ 30 63 1 0 0 0
137
+ 30 64 1 0 0 0
138
+ 30 65 1 0 0 0
139
+ 31 66 1 0 0 0
140
+ 32 67 1 0 0 0
141
+ M END
142
+ $$$$
1mfd/1mfd_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1mfd/1mfd_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1o5m/1o5m_ligand.mol2 ADDED
@@ -0,0 +1,154 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:49 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1o5m_ligand
7
+ 67 71 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 187.0850 131.7040 33.5950 C.3 1 336 0.0344
14
+ 2 C4 186.5480 129.3030 32.9650 C.3 1 336 -0.0143
15
+ 3 C6 185.5670 129.2750 34.1290 C.3 1 336 -0.0257
16
+ 4 C9 185.9990 130.1840 35.2580 C.3 1 336 0.0344
17
+ 5 N12 186.2300 131.5440 34.7780 N.am 1 336 -0.2732
18
+ 6 C13 186.7040 130.7330 32.4780 C.3 1 336 -0.0257
19
+ 7 CL16 182.9210 123.6340 33.6710 Cl 1 336 -0.0779
20
+ 8 C17 189.3290 126.9440 30.2190 C.ar 1 336 -0.0375
21
+ 9 C19 183.8560 124.9740 33.1350 C.ar 1 336 0.0294
22
+ 10 C20 185.2100 125.0900 33.4790 C.ar 1 336 -0.0496
23
+ 11 C22 187.3990 126.3340 33.4020 C.3 1 336 -0.0107
24
+ 12 C25 188.2570 125.9940 32.2370 C.3 1 336 -0.0057
25
+ 13 C28 183.9730 127.0570 31.9000 C.ar 1 336 0.0106
26
+ 14 C29 189.4490 127.8370 29.1540 C.ar 1 336 0.0266
27
+ 15 C30 188.4800 128.8380 29.0030 C.ar 1 336 0.0055
28
+ 16 N32 187.4640 128.9310 29.8640 N.ar 1 336 -0.3002
29
+ 17 C33 186.1110 128.3570 31.7660 C.3 1 336 0.0419
30
+ 18 C35 183.2440 125.9510 32.3480 C.ar 1 336 -0.0515
31
+ 19 BR37 190.9020 127.6770 27.9550 Br 1 336 -0.0482
32
+ 20 BR38 183.0970 128.3630 30.8380 Br 1 336 -0.0577
33
+ 21 C39 187.3140 128.0810 30.9040 C.ar 1 336 0.0465
34
+ 22 C40 185.3350 127.1790 32.2400 C.ar 1 336 -0.0147
35
+ 23 C41 188.2680 127.0420 31.1220 C.ar 1 336 -0.0068
36
+ 24 C42 185.9430 126.1930 33.0310 C.ar 1 336 -0.0332
37
+ 25 C43 185.6190 136.4690 35.1620 C.3 1 336 -0.0278
38
+ 26 C46 185.5270 137.5850 36.2030 C.3 1 336 0.0346
39
+ 27 C49 185.7850 135.0940 35.8090 C.3 1 336 -0.0205
40
+ 28 C51 186.8820 135.0780 36.8700 C.3 1 336 -0.0278
41
+ 29 N54 186.6240 137.4630 37.1640 N.am 1 336 -0.2596
42
+ 30 C55 187.5070 138.4670 37.3900 C.2 1 336 0.2573
43
+ 31 N56 188.4200 138.1080 38.3050 N.am 1 336 -0.2869
44
+ 32 O57 187.5000 139.5720 36.8480 O.2 1 336 -0.4008
45
+ 33 C58 186.7260 136.1870 37.8620 C.3 1 336 0.0346
46
+ 34 C61 185.9960 133.9640 34.8060 C.3 1 336 0.0404
47
+ 35 O64 184.9540 132.5040 36.3980 O.2 1 336 -0.3969
48
+ 36 C65 185.6730 132.5960 35.4100 C.2 1 336 0.1787
49
+ 37 H1 188.1301 131.5198 33.8845 H 1 336 0.0522
50
+ 38 H2 186.9842 132.7333 33.2205 H 1 336 0.0522
51
+ 39 H3 187.5229 128.9507 33.3331 H 1 336 0.0350
52
+ 40 H4 185.4971 128.2453 34.5095 H 1 336 0.0291
53
+ 41 H5 184.5799 129.6008 33.7691 H 1 336 0.0291
54
+ 42 H6 186.9296 129.7948 35.6967 H 1 336 0.0522
55
+ 43 H7 185.2115 130.2028 36.0257 H 1 336 0.0522
56
+ 44 H8 187.4895 130.7578 31.7084 H 1 336 0.0291
57
+ 45 H9 185.7500 131.0601 32.0389 H 1 336 0.0291
58
+ 46 H10 190.0697 126.1630 30.3475 H 1 336 0.0679
59
+ 47 H11 185.6854 124.3297 34.0882 H 1 336 0.0567
60
+ 48 H12 187.5974 127.3712 33.7098 H 1 336 0.0435
61
+ 49 H13 187.6299 125.6537 34.2350 H 1 336 0.0435
62
+ 50 H14 187.8970 125.0455 31.8118 H 1 336 0.0448
63
+ 51 H15 189.2885 125.8664 32.5971 H 1 336 0.0448
64
+ 52 H16 188.5559 129.5414 28.1817 H 1 336 0.0769
65
+ 53 H17 185.4142 128.9327 31.1392 H 1 336 0.0636
66
+ 54 H18 182.1977 125.8518 32.0826 H 1 336 0.0575
67
+ 55 H19 186.4841 136.6616 34.5105 H 1 336 0.0289
68
+ 56 H20 184.6989 136.4689 34.5592 H 1 336 0.0289
69
+ 57 H21 184.5668 137.5096 36.7344 H 1 336 0.0519
70
+ 58 H22 185.5912 138.5603 35.6985 H 1 336 0.0519
71
+ 59 H23 184.8378 134.8818 36.3264 H 1 336 0.0326
72
+ 60 H24 187.8574 135.1826 36.3725 H 1 336 0.0289
73
+ 61 H25 186.8440 134.1172 37.4042 H 1 336 0.0289
74
+ 62 H26 189.1379 138.7502 38.5737 H 1 336 0.1808
75
+ 63 H27 188.3826 137.1982 38.7184 H 1 336 0.1808
76
+ 64 H28 187.5997 136.2050 38.5301 H 1 336 0.0519
77
+ 65 H29 185.8144 136.0212 38.4549 H 1 336 0.0519
78
+ 66 H30 187.0466 133.9695 34.4801 H 1 336 0.0505
79
+ 67 H31 185.3419 134.1326 33.9378 H 1 336 0.0505
80
+ @<TRIPOS>BOND
81
+ 1 5 1 1
82
+ 2 1 6 1
83
+ 3 3 2 1
84
+ 4 6 2 1
85
+ 5 2 17 1
86
+ 6 4 3 1
87
+ 7 5 4 1
88
+ 8 36 5 am
89
+ 9 9 7 1
90
+ 10 8 14 ar
91
+ 11 23 8 ar
92
+ 12 10 9 ar
93
+ 13 18 9 ar
94
+ 14 24 10 ar
95
+ 15 11 12 1
96
+ 16 24 11 1
97
+ 17 23 12 1
98
+ 18 13 18 ar
99
+ 19 13 20 1
100
+ 20 22 13 ar
101
+ 21 15 14 ar
102
+ 22 14 19 1
103
+ 23 16 15 ar
104
+ 24 21 16 ar
105
+ 25 17 21 1
106
+ 26 17 22 1
107
+ 27 21 23 ar
108
+ 28 22 24 ar
109
+ 29 25 26 1
110
+ 30 27 25 1
111
+ 31 26 29 1
112
+ 32 27 28 1
113
+ 33 34 27 1
114
+ 34 28 33 1
115
+ 35 29 30 am
116
+ 36 33 29 1
117
+ 37 30 31 am
118
+ 38 30 32 2
119
+ 39 34 36 1
120
+ 40 36 35 2
121
+ 41 1 37 1
122
+ 42 1 38 1
123
+ 43 2 39 1
124
+ 44 3 40 1
125
+ 45 3 41 1
126
+ 46 4 42 1
127
+ 47 4 43 1
128
+ 48 6 44 1
129
+ 49 6 45 1
130
+ 50 8 46 1
131
+ 51 10 47 1
132
+ 52 11 48 1
133
+ 53 11 49 1
134
+ 54 12 50 1
135
+ 55 12 51 1
136
+ 56 15 52 1
137
+ 57 17 53 1
138
+ 58 18 54 1
139
+ 59 25 55 1
140
+ 60 25 56 1
141
+ 61 26 57 1
142
+ 62 26 58 1
143
+ 63 27 59 1
144
+ 64 28 60 1
145
+ 65 28 61 1
146
+ 66 31 62 1
147
+ 67 31 63 1
148
+ 68 33 64 1
149
+ 69 33 65 1
150
+ 70 34 66 1
151
+ 71 34 67 1
152
+ @<TRIPOS>SUBSTRUCTURE
153
+ 1 336 1
154
+
1o5m/1o5m_ligand.sdf ADDED
@@ -0,0 +1,144 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1o5m_ligand
2
+ -I-interpret-
3
+
4
+ 67 71 0 0 0 0 0 0 0 0999 V2000
5
+ 187.0850 131.7040 33.5950 C 0 0 0 0 0
6
+ 186.5480 129.3030 32.9650 C 0 0 0 0 0
7
+ 185.5670 129.2750 34.1290 C 0 0 0 0 0
8
+ 185.9990 130.1840 35.2580 C 0 0 0 0 0
9
+ 186.2300 131.5440 34.7780 N 0 0 0 0 0
10
+ 186.7040 130.7330 32.4780 C 0 0 0 0 0
11
+ 182.9210 123.6340 33.6710 Cl 0 0 0 0 0
12
+ 189.3290 126.9440 30.2190 C 0 0 0 0 0
13
+ 183.8560 124.9740 33.1350 C 0 0 0 0 0
14
+ 185.2100 125.0900 33.4790 C 0 0 0 0 0
15
+ 187.3990 126.3340 33.4020 C 0 0 0 0 0
16
+ 188.2570 125.9940 32.2370 C 0 0 0 0 0
17
+ 183.9730 127.0570 31.9000 C 0 0 0 0 0
18
+ 189.4490 127.8370 29.1540 C 0 0 0 0 0
19
+ 188.4800 128.8380 29.0030 C 0 0 0 0 0
20
+ 187.4640 128.9310 29.8640 N 0 0 0 0 0
21
+ 186.1110 128.3570 31.7660 C 0 0 0 0 0
22
+ 183.2440 125.9510 32.3480 C 0 0 0 0 0
23
+ 190.9020 127.6770 27.9550 Br 0 0 0 0 0
24
+ 183.0970 128.3630 30.8380 Br 0 0 0 0 0
25
+ 187.3140 128.0810 30.9040 C 0 0 0 0 0
26
+ 185.3350 127.1790 32.2400 C 0 0 0 0 0
27
+ 188.2680 127.0420 31.1220 C 0 0 0 0 0
28
+ 185.9430 126.1930 33.0310 C 0 0 0 0 0
29
+ 185.6190 136.4690 35.1620 C 0 0 0 0 0
30
+ 185.5270 137.5850 36.2030 C 0 0 0 0 0
31
+ 185.7850 135.0940 35.8090 C 0 0 0 0 0
32
+ 186.8820 135.0780 36.8700 C 0 0 0 0 0
33
+ 186.6240 137.4630 37.1640 N 0 0 0 0 0
34
+ 187.5070 138.4670 37.3900 C 0 0 0 0 0
35
+ 188.4200 138.1080 38.3050 N 0 0 0 0 0
36
+ 187.5000 139.5720 36.8480 O 0 0 0 0 0
37
+ 186.7260 136.1870 37.8620 C 0 0 0 0 0
38
+ 185.9960 133.9640 34.8060 C 0 0 0 0 0
39
+ 184.9540 132.5040 36.3980 O 0 0 0 0 0
40
+ 185.6730 132.5960 35.4100 C 0 0 0 0 0
41
+ 188.1146 131.4992 33.8883 H 0 0 0 0 0
42
+ 186.9618 132.7201 33.2202 H 0 0 0 0 0
43
+ 187.5018 128.9203 33.3281 H 0 0 0 0 0
44
+ 185.5217 128.2553 34.5114 H 0 0 0 0 0
45
+ 184.5986 129.6196 33.7662 H 0 0 0 0 0
46
+ 186.9280 129.8000 35.6793 H 0 0 0 0 0
47
+ 185.2089 130.2082 36.0085 H 0 0 0 0 0
48
+ 187.5039 130.7470 31.7377 H 0 0 0 0 0
49
+ 185.7443 131.0528 32.0721 H 0 0 0 0 0
50
+ 190.0738 126.1587 30.3482 H 0 0 0 0 0
51
+ 185.6880 124.3255 34.0915 H 0 0 0 0 0
52
+ 187.5940 127.3636 33.7020 H 0 0 0 0 0
53
+ 187.6264 125.6556 34.2243 H 0 0 0 0 0
54
+ 187.8566 125.0766 31.8056 H 0 0 0 0 0
55
+ 189.2788 125.9156 32.6082 H 0 0 0 0 0
56
+ 188.5563 129.5453 28.1772 H 0 0 0 0 0
57
+ 185.3910 128.8512 31.1137 H 0 0 0 0 0
58
+ 182.1919 125.8512 32.0811 H 0 0 0 0 0
59
+ 186.4908 136.6583 34.5357 H 0 0 0 0 0
60
+ 184.6944 136.4645 34.5848 H 0 0 0 0 0
61
+ 184.5767 137.5061 36.7310 H 0 0 0 0 0
62
+ 185.5947 138.5504 35.7014 H 0 0 0 0 0
63
+ 184.8307 134.9049 36.3005 H 0 0 0 0 0
64
+ 187.8410 135.2050 36.3678 H 0 0 0 0 0
65
+ 186.8201 134.1316 37.4072 H 0 0 0 0 0
66
+ 189.1514 138.7636 38.5802 H 0 0 0 0 0
67
+ 188.3828 137.1795 38.7255 H 0 0 0 0 0
68
+ 187.5936 136.2053 38.5216 H 0 0 0 0 0
69
+ 185.8210 136.0228 38.4469 H 0 0 0 0 0
70
+ 187.0437 133.9657 34.5052 H 0 0 0 0 0
71
+ 185.3292 134.1296 33.9598 H 0 0 0 0 0
72
+ 5 1 1 0 0 0
73
+ 1 6 1 0 0 0
74
+ 3 2 1 0 0 0
75
+ 6 2 1 0 0 0
76
+ 2 17 1 0 0 0
77
+ 4 3 1 0 0 0
78
+ 5 4 1 0 0 0
79
+ 36 5 1 0 0 0
80
+ 9 7 1 0 0 0
81
+ 8 14 4 0 0 0
82
+ 23 8 4 0 0 0
83
+ 10 9 4 0 0 0
84
+ 18 9 4 0 0 0
85
+ 24 10 4 0 0 0
86
+ 11 12 1 0 0 0
87
+ 24 11 1 0 0 0
88
+ 23 12 1 0 0 0
89
+ 13 18 4 0 0 0
90
+ 13 20 1 0 0 0
91
+ 22 13 4 0 0 0
92
+ 15 14 4 0 0 0
93
+ 14 19 1 0 0 0
94
+ 16 15 4 0 0 0
95
+ 21 16 4 0 0 0
96
+ 17 21 1 0 0 0
97
+ 17 22 1 0 0 0
98
+ 21 23 4 0 0 0
99
+ 22 24 4 0 0 0
100
+ 25 26 1 0 0 0
101
+ 27 25 1 0 0 0
102
+ 26 29 1 0 0 0
103
+ 27 28 1 0 0 0
104
+ 34 27 1 0 0 0
105
+ 28 33 1 0 0 0
106
+ 29 30 1 0 0 0
107
+ 33 29 1 0 0 0
108
+ 30 31 1 0 0 0
109
+ 30 32 2 0 0 0
110
+ 34 36 1 0 0 0
111
+ 36 35 2 0 0 0
112
+ 1 37 1 0 0 0
113
+ 1 38 1 0 0 0
114
+ 2 39 1 0 0 0
115
+ 3 40 1 0 0 0
116
+ 3 41 1 0 0 0
117
+ 4 42 1 0 0 0
118
+ 4 43 1 0 0 0
119
+ 6 44 1 0 0 0
120
+ 6 45 1 0 0 0
121
+ 8 46 1 0 0 0
122
+ 10 47 1 0 0 0
123
+ 11 48 1 0 0 0
124
+ 11 49 1 0 0 0
125
+ 12 50 1 0 0 0
126
+ 12 51 1 0 0 0
127
+ 15 52 1 0 0 0
128
+ 17 53 1 0 0 0
129
+ 18 54 1 0 0 0
130
+ 25 55 1 0 0 0
131
+ 25 56 1 0 0 0
132
+ 26 57 1 0 0 0
133
+ 26 58 1 0 0 0
134
+ 27 59 1 0 0 0
135
+ 28 60 1 0 0 0
136
+ 28 61 1 0 0 0
137
+ 31 62 1 0 0 0
138
+ 31 63 1 0 0 0
139
+ 33 64 1 0 0 0
140
+ 33 65 1 0 0 0
141
+ 34 66 1 0 0 0
142
+ 34 67 1 0 0 0
143
+ M END
144
+ $$$$
1o5m/1o5m_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1o5m/1o5m_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1wok/1wok_ligand.mol2 ADDED
@@ -0,0 +1,78 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:53 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1wok_ligand
7
+ 30 32 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 12.0690 -4.7890 46.7380 C.ar 1 CNQ -0.0442
14
+ 2 C2 10.8480 -4.1000 46.9430 C.ar 1 CNQ -0.0260
15
+ 3 C3 10.3020 -3.2880 45.9170 C.ar 1 CNQ 0.0792
16
+ 4 C4 10.9960 -3.1530 44.6310 C.ar 1 CNQ 0.0890
17
+ 5 C5 12.2440 -3.8600 44.4230 C.ar 1 CNQ 0.0778
18
+ 6 C6 12.7620 -4.6730 45.4930 C.ar 1 CNQ -0.0309
19
+ 7 N7 9.1070 -2.6100 46.1120 N.ar 1 CNQ -0.2673
20
+ 8 C8 8.5560 -1.8210 45.1440 C.ar 1 CNQ 0.0510
21
+ 9 C9 9.1960 -1.6670 43.8870 C.ar 1 CNQ 0.0838
22
+ 10 N10 10.4000 -2.3360 43.6600 N.ar 1 CNQ -0.2654
23
+ 11 C11 13.0090 -3.7840 43.1510 C.2 1 CNQ 0.2053
24
+ 12 N12 12.9910 -2.5780 42.5520 N.am 1 CNQ -0.3002
25
+ 13 O13 13.6160 -4.6940 42.6060 O.2 1 CNQ -0.3851
26
+ 14 C14 8.6760 -0.8300 42.7570 C.ar 1 CNQ 0.0096
27
+ 15 C15 7.2890 -0.8570 42.4700 C.ar 1 CNQ -0.0475
28
+ 16 C16 6.7440 -0.0860 41.4130 C.ar 1 CNQ -0.0436
29
+ 17 C17 7.6130 0.7180 40.6380 C.ar 1 CNQ 0.0440
30
+ 18 C18 8.9990 0.7620 40.9040 C.ar 1 CNQ -0.0436
31
+ 19 C19 9.5220 -0.0190 41.9690 C.ar 1 CNQ -0.0475
32
+ 20 CL24 6.9770 1.6500 39.3560 Cl 1 CNQ -0.0673
33
+ 21 H1 12.4794 -5.4067 47.5286 H 1 CNQ 0.0685
34
+ 22 H2 10.3284 -4.1942 47.8897 H 1 CNQ 0.0719
35
+ 23 H3 13.6948 -5.2069 45.3517 H 1 CNQ 0.0741
36
+ 24 H4 7.6211 -1.3075 45.3373 H 1 CNQ 0.0960
37
+ 25 H5 13.4807 -2.4399 41.6911 H 1 CNQ 0.1806
38
+ 26 H6 12.4879 -1.8205 42.9681 H 1 CNQ 0.1806
39
+ 27 H7 6.6331 -1.4781 43.0692 H 1 CNQ 0.0654
40
+ 28 H8 5.6810 -0.1118 41.2022 H 1 CNQ 0.0632
41
+ 29 H9 9.6545 1.3829 40.3041 H 1 CNQ 0.0632
42
+ 30 H10 10.5850 0.0079 42.1798 H 1 CNQ 0.0654
43
+ @<TRIPOS>BOND
44
+ 1 1 2 ar
45
+ 2 1 6 ar
46
+ 3 2 3 ar
47
+ 4 3 4 ar
48
+ 5 3 7 ar
49
+ 6 4 5 ar
50
+ 7 4 10 ar
51
+ 8 5 6 ar
52
+ 9 5 11 1
53
+ 10 7 8 ar
54
+ 11 8 9 ar
55
+ 12 9 10 ar
56
+ 13 9 14 1
57
+ 14 11 12 am
58
+ 15 11 13 2
59
+ 16 14 15 ar
60
+ 17 14 19 ar
61
+ 18 15 16 ar
62
+ 19 16 17 ar
63
+ 20 17 18 ar
64
+ 21 17 20 1
65
+ 22 18 19 ar
66
+ 23 1 21 1
67
+ 24 2 22 1
68
+ 25 6 23 1
69
+ 26 8 24 1
70
+ 27 12 25 1
71
+ 28 12 26 1
72
+ 29 15 27 1
73
+ 30 16 28 1
74
+ 31 18 29 1
75
+ 32 19 30 1
76
+ @<TRIPOS>SUBSTRUCTURE
77
+ 1 CNQ 1
78
+
1wok/1wok_ligand.sdf ADDED
@@ -0,0 +1,68 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1wok_ligand
2
+ -I-interpret-
3
+
4
+ 30 32 0 0 0 0 0 0 0 0999 V2000
5
+ 12.0690 -4.7890 46.7380 C 0 0 0 0 0
6
+ 10.8480 -4.1000 46.9430 C 0 0 0 0 0
7
+ 10.3020 -3.2880 45.9170 C 0 0 0 0 0
8
+ 10.9960 -3.1530 44.6310 C 0 0 0 0 0
9
+ 12.2440 -3.8600 44.4230 C 0 0 0 0 0
10
+ 12.7620 -4.6730 45.4930 C 0 0 0 0 0
11
+ 9.1070 -2.6100 46.1120 N 0 0 0 0 0
12
+ 8.5560 -1.8210 45.1440 C 0 0 0 0 0
13
+ 9.1960 -1.6670 43.8870 C 0 0 0 0 0
14
+ 10.4000 -2.3360 43.6600 N 0 0 0 0 0
15
+ 13.0090 -3.7840 43.1510 C 0 0 0 0 0
16
+ 12.9910 -2.5780 42.5520 N 0 0 0 0 0
17
+ 13.6160 -4.6940 42.6060 O 0 0 0 0 0
18
+ 8.6760 -0.8300 42.7570 C 0 0 0 0 0
19
+ 7.2890 -0.8570 42.4700 C 0 0 0 0 0
20
+ 6.7440 -0.0860 41.4130 C 0 0 0 0 0
21
+ 7.6130 0.7180 40.6380 C 0 0 0 0 0
22
+ 8.9990 0.7620 40.9040 C 0 0 0 0 0
23
+ 9.5220 -0.0190 41.9690 C 0 0 0 0 0
24
+ 6.9770 1.6500 39.3560 Cl 0 0 0 0 0
25
+ 12.4817 -5.4101 47.5330 H 0 0 0 0 0
26
+ 10.3255 -4.1948 47.8949 H 0 0 0 0 0
27
+ 13.6999 -5.2099 45.3509 H 0 0 0 0 0
28
+ 7.6160 -1.3046 45.3383 H 0 0 0 0 0
29
+ 13.4764 -2.4417 41.6653 H 0 0 0 0 0
30
+ 12.4920 -1.8009 42.9850 H 0 0 0 0 0
31
+ 6.6295 -1.4816 43.0725 H 0 0 0 0 0
32
+ 5.6751 -0.1119 41.2010 H 0 0 0 0 0
33
+ 9.6581 1.3863 40.3008 H 0 0 0 0 0
34
+ 10.5909 0.0080 42.1809 H 0 0 0 0 0
35
+ 1 2 4 0 0 0
36
+ 1 6 4 0 0 0
37
+ 2 3 4 0 0 0
38
+ 3 4 4 0 0 0
39
+ 3 7 4 0 0 0
40
+ 4 5 4 0 0 0
41
+ 4 10 4 0 0 0
42
+ 5 6 4 0 0 0
43
+ 5 11 1 0 0 0
44
+ 7 8 4 0 0 0
45
+ 8 9 4 0 0 0
46
+ 9 10 4 0 0 0
47
+ 9 14 1 0 0 0
48
+ 11 12 1 0 0 0
49
+ 11 13 2 0 0 0
50
+ 14 15 4 0 0 0
51
+ 14 19 4 0 0 0
52
+ 15 16 4 0 0 0
53
+ 16 17 4 0 0 0
54
+ 17 18 4 0 0 0
55
+ 17 20 1 0 0 0
56
+ 18 19 4 0 0 0
57
+ 1 21 1 0 0 0
58
+ 2 22 1 0 0 0
59
+ 6 23 1 0 0 0
60
+ 8 24 1 0 0 0
61
+ 12 25 1 0 0 0
62
+ 12 26 1 0 0 0
63
+ 15 27 1 0 0 0
64
+ 16 28 1 0 0 0
65
+ 18 29 1 0 0 0
66
+ 19 30 1 0 0 0
67
+ M END
68
+ $$$$
1wok/1wok_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1wok/1wok_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1xdd/1xdd_ligand.mol2 ADDED
@@ -0,0 +1,206 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:51 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1xdd_ligand
7
+ 93 97 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 O52 29.1670 85.3540 38.8860 O.2 1 AAY -0.3701
14
+ 2 C51 29.7230 86.2550 38.2960 C.2 1 AAY 0.2369
15
+ 3 C53 29.1350 86.9140 37.0540 C.3 1 AAY 0.0570
16
+ 4 C62 28.7540 85.8550 36.0080 C.3 1 AAY -0.0440
17
+ 5 C55 27.8940 87.7040 37.4450 C.3 1 AAY -0.0350
18
+ 6 C58 28.2410 88.7810 38.4910 C.3 1 AAY -0.0629
19
+ 7 O50 30.8820 86.8020 38.6570 O.3 1 AAY -0.2712
20
+ 8 C26 31.6430 86.1280 39.6900 C.3 1 AAY 0.0991
21
+ 9 C28 32.2890 84.8370 39.1730 C.3 1 AAY -0.0111
22
+ 10 C31 33.3240 85.1000 38.0670 C.3 1 AAY -0.0250
23
+ 11 C46 32.7270 84.9580 36.6380 C.3 1 AAY -0.0555
24
+ 12 C33 33.9480 86.4520 38.0870 C.2 1 AAY -0.0920
25
+ 13 C35 33.7310 87.3600 39.0360 C.2 1 AAY -0.0677
26
+ 14 C24 32.7210 87.1360 40.1510 C.3 1 AAY 0.0160
27
+ 15 C36 34.4430 88.5050 38.9530 C.2 1 AAY -0.0819
28
+ 16 C38 34.3460 89.4710 39.8620 C.2 1 AAY -0.0815
29
+ 17 C40 33.2230 89.5060 40.8810 C.3 1 AAY -0.0129
30
+ 18 C42 33.8410 89.2000 42.2700 C.3 1 AAY -0.0519
31
+ 19 C22 32.1100 88.5150 40.5100 C.3 1 AAY -0.0163
32
+ 20 C19 30.9840 88.3680 41.6010 C.3 1 AAY -0.0440
33
+ 21 C16 30.4750 89.7330 42.1220 C.3 1 AAY -0.0288
34
+ 22 C2 29.3430 89.6190 43.1780 C.3 1 AAY 0.0496
35
+ 23 N1 29.7070 88.9010 44.4010 N.am 1 AAY -0.2592
36
+ 24 C12 28.8580 88.0190 44.9870 C.2 1 AAY 0.1830
37
+ 25 O13 29.1390 87.4550 46.0250 O.2 1 AAY -0.3966
38
+ 26 C9 27.5150 87.6950 44.4260 C.3 1 AAY 0.0636
39
+ 27 C7 26.9890 88.8510 43.5730 C.3 1 AAY 0.0740
40
+ 28 O14 25.7750 88.4650 42.9330 O.3 1 AAY -0.3894
41
+ 29 C4 28.0770 89.0560 42.5080 C.3 1 AAY -0.0012
42
+ 30 C66 30.9690 89.1450 45.0580 C.3 1 AAY 0.0661
43
+ 31 C69 30.8210 90.4090 45.8560 C.ar 1 AAY -0.0252
44
+ 32 C92 31.2340 91.6260 45.3320 C.ar 1 AAY -0.0600
45
+ 33 C90 31.0940 92.8040 46.0580 C.ar 1 AAY -0.0631
46
+ 34 C73 30.5330 92.7450 47.3400 C.ar 1 AAY -0.0241
47
+ 35 C74 30.3700 93.9040 48.1170 C.ar 1 AAY 0.0162
48
+ 36 C85 30.8120 95.2890 47.6190 C.3 1 AAY 0.0758
49
+ 37 O88 30.0640 95.6950 46.4720 O.3 1 AAY -0.3844
50
+ 38 C75 29.7900 93.7890 49.3850 C.ar 1 AAY 0.0922
51
+ 39 O80 29.6220 94.9180 50.1740 O.3 1 AAY -0.3278
52
+ 40 C81 28.2370 95.3000 50.3360 C.3 1 AAY 0.0567
53
+ 41 C76 29.3730 92.5510 49.8860 C.ar 1 AAY -0.0391
54
+ 42 C78 29.5440 91.4070 49.1180 C.ar 1 AAY -0.0690
55
+ 43 C72 30.1190 91.5080 47.8540 C.ar 1 AAY -0.0387
56
+ 44 C70 30.2530 90.3390 47.1130 C.ar 1 AAY -0.0601
57
+ 45 H1 29.8809 87.5965 36.6206 H 1 AAY 0.0551
58
+ 46 H2 28.3324 86.3507 35.1212 H 1 AAY 0.0258
59
+ 47 H3 28.0068 85.1700 36.4351 H 1 AAY 0.0258
60
+ 48 H4 29.6500 85.2862 35.7188 H 1 AAY 0.0258
61
+ 49 H5 27.1470 87.0166 37.8687 H 1 AAY 0.0291
62
+ 50 H6 27.4788 88.1904 36.5500 H 1 AAY 0.0291
63
+ 51 H7 27.3314 89.3387 38.7586 H 1 AAY 0.0231
64
+ 52 H8 28.9855 89.4735 38.0712 H 1 AAY 0.0231
65
+ 53 H9 28.6537 88.2997 39.3899 H 1 AAY 0.0231
66
+ 54 H10 30.9814 85.8778 40.5325 H 1 AAY 0.0672
67
+ 55 H11 31.5004 84.1843 38.7704 H 1 AAY 0.0319
68
+ 56 H12 32.7898 84.3322 40.0123 H 1 AAY 0.0319
69
+ 57 H13 34.1200 84.3515 38.1940 H 1 AAY 0.0426
70
+ 58 H14 33.5105 85.1567 35.8919 H 1 AAY 0.0253
71
+ 59 H15 31.9071 85.6800 36.5097 H 1 AAY 0.0253
72
+ 60 H16 32.3412 83.9369 36.5015 H 1 AAY 0.0253
73
+ 61 H17 34.6241 86.7143 37.2745 H 1 AAY 0.0428
74
+ 62 H18 33.2320 86.7263 41.0347 H 1 AAY 0.0452
75
+ 63 H19 35.1207 88.6420 38.1116 H 1 AAY 0.0405
76
+ 64 H20 35.0956 90.2608 39.8751 H 1 AAY 0.0629
77
+ 65 H21 32.7885 90.5163 40.9012 H 1 AAY 0.0478
78
+ 66 H22 34.6302 89.9340 42.4899 H 1 AAY 0.0259
79
+ 67 H23 34.2725 88.1882 42.2645 H 1 AAY 0.0259
80
+ 68 H24 33.0587 89.2608 43.0409 H 1 AAY 0.0259
81
+ 69 H25 31.6231 88.9067 39.6048 H 1 AAY 0.0351
82
+ 70 H26 31.3885 87.7963 42.4493 H 1 AAY 0.0272
83
+ 71 H27 30.1369 87.8214 41.1610 H 1 AAY 0.0272
84
+ 72 H28 30.0942 90.3104 41.2667 H 1 AAY 0.0288
85
+ 73 H29 31.3215 90.2676 42.5777 H 1 AAY 0.0288
86
+ 74 H30 29.1072 90.6460 43.4937 H 1 AAY 0.0561
87
+ 75 H31 26.8140 87.5091 45.2530 H 1 AAY 0.0528
88
+ 76 H32 27.5931 86.7927 43.8017 H 1 AAY 0.0528
89
+ 77 H33 26.8351 89.7586 44.1751 H 1 AAY 0.0619
90
+ 78 H34 25.9370 87.7119 42.3771 H 1 AAY 0.2100
91
+ 79 H35 28.3108 88.0927 42.0311 H 1 AAY 0.0314
92
+ 80 H36 27.7177 89.7644 41.7470 H 1 AAY 0.0314
93
+ 81 H37 31.7662 89.2638 44.3094 H 1 AAY 0.0681
94
+ 82 H38 31.2145 88.3055 45.7250 H 1 AAY 0.0681
95
+ 83 H39 31.6726 91.6589 44.3412 H 1 AAY 0.0560
96
+ 84 H40 31.4135 93.7513 45.6389 H 1 AAY 0.0593
97
+ 85 H41 31.8791 95.2503 47.3547 H 1 AAY 0.0699
98
+ 86 H42 30.6599 96.0236 48.4235 H 1 AAY 0.0699
99
+ 87 H43 30.3601 96.5523 46.1894 H 1 AAY 0.2123
100
+ 88 H44 28.1759 96.1976 50.9690 H 1 AAY 0.0573
101
+ 89 H45 27.6830 94.4774 50.8118 H 1 AAY 0.0573
102
+ 90 H46 27.7984 95.5158 49.3506 H 1 AAY 0.0573
103
+ 91 H47 28.9190 92.4854 50.8682 H 1 AAY 0.0557
104
+ 92 H48 29.2319 90.4417 49.4999 H 1 AAY 0.0519
105
+ 93 H49 29.9176 89.3897 47.5147 H 1 AAY 0.0510
106
+ @<TRIPOS>BOND
107
+ 1 1 2 2
108
+ 2 2 3 1
109
+ 3 2 7 1
110
+ 4 3 4 1
111
+ 5 3 5 1
112
+ 6 5 6 1
113
+ 7 7 8 1
114
+ 8 8 9 1
115
+ 9 8 14 1
116
+ 10 9 10 1
117
+ 11 10 11 1
118
+ 12 10 12 1
119
+ 13 12 13 2
120
+ 14 13 14 1
121
+ 15 13 15 1
122
+ 16 14 19 1
123
+ 17 15 16 2
124
+ 18 16 17 1
125
+ 19 17 18 1
126
+ 20 17 19 1
127
+ 21 19 20 1
128
+ 22 20 21 1
129
+ 23 21 22 1
130
+ 24 22 23 1
131
+ 25 22 29 1
132
+ 26 23 24 am
133
+ 27 23 30 1
134
+ 28 24 25 2
135
+ 29 24 26 1
136
+ 30 26 27 1
137
+ 31 27 28 1
138
+ 32 27 29 1
139
+ 33 30 31 1
140
+ 34 31 32 ar
141
+ 35 31 44 ar
142
+ 36 32 33 ar
143
+ 37 33 34 ar
144
+ 38 34 35 ar
145
+ 39 34 43 ar
146
+ 40 35 36 1
147
+ 41 35 38 ar
148
+ 42 36 37 1
149
+ 43 38 39 1
150
+ 44 38 41 ar
151
+ 45 39 40 1
152
+ 46 41 42 ar
153
+ 47 42 43 ar
154
+ 48 43 44 ar
155
+ 49 3 45 1
156
+ 50 4 46 1
157
+ 51 4 47 1
158
+ 52 4 48 1
159
+ 53 5 49 1
160
+ 54 5 50 1
161
+ 55 6 51 1
162
+ 56 6 52 1
163
+ 57 6 53 1
164
+ 58 8 54 1
165
+ 59 9 55 1
166
+ 60 9 56 1
167
+ 61 10 57 1
168
+ 62 11 58 1
169
+ 63 11 59 1
170
+ 64 11 60 1
171
+ 65 12 61 1
172
+ 66 14 62 1
173
+ 67 15 63 1
174
+ 68 16 64 1
175
+ 69 17 65 1
176
+ 70 18 66 1
177
+ 71 18 67 1
178
+ 72 18 68 1
179
+ 73 19 69 1
180
+ 74 20 70 1
181
+ 75 20 71 1
182
+ 76 21 72 1
183
+ 77 21 73 1
184
+ 78 22 74 1
185
+ 79 26 75 1
186
+ 80 26 76 1
187
+ 81 27 77 1
188
+ 82 28 78 1
189
+ 83 29 79 1
190
+ 84 29 80 1
191
+ 85 30 81 1
192
+ 86 30 82 1
193
+ 87 32 83 1
194
+ 88 33 84 1
195
+ 89 36 85 1
196
+ 90 36 86 1
197
+ 91 37 87 1
198
+ 92 40 88 1
199
+ 93 40 89 1
200
+ 94 40 90 1
201
+ 95 41 91 1
202
+ 96 42 92 1
203
+ 97 44 93 1
204
+ @<TRIPOS>SUBSTRUCTURE
205
+ 1 AAY 1
206
+
1xdd/1xdd_ligand.sdf ADDED
@@ -0,0 +1,196 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1xdd_ligand
2
+ -I-interpret-
3
+
4
+ 93 97 0 0 0 0 0 0 0 0999 V2000
5
+ 29.1670 85.3540 38.8860 O 0 0 0 0 0
6
+ 29.7230 86.2550 38.2960 C 0 0 0 0 0
7
+ 29.1350 86.9140 37.0540 C 0 0 0 0 0
8
+ 28.7540 85.8550 36.0080 C 0 0 0 0 0
9
+ 27.8940 87.7040 37.4450 C 0 0 0 0 0
10
+ 28.2410 88.7810 38.4910 C 0 0 0 0 0
11
+ 30.8820 86.8020 38.6570 O 0 0 0 0 0
12
+ 31.6430 86.1280 39.6900 C 0 0 0 0 0
13
+ 32.2890 84.8370 39.1730 C 0 0 0 0 0
14
+ 33.3240 85.1000 38.0670 C 0 0 0 0 0
15
+ 32.7270 84.9580 36.6380 C 0 0 0 0 0
16
+ 33.9480 86.4520 38.0870 C 0 0 0 0 0
17
+ 33.7310 87.3600 39.0360 C 0 0 0 0 0
18
+ 32.7210 87.1360 40.1510 C 0 0 0 0 0
19
+ 34.4430 88.5050 38.9530 C 0 0 0 0 0
20
+ 34.3460 89.4710 39.8620 C 0 0 0 0 0
21
+ 33.2230 89.5060 40.8810 C 0 0 0 0 0
22
+ 33.8410 89.2000 42.2700 C 0 0 0 0 0
23
+ 32.1100 88.5150 40.5100 C 0 0 0 0 0
24
+ 30.9840 88.3680 41.6010 C 0 0 0 0 0
25
+ 30.4750 89.7330 42.1220 C 0 0 0 0 0
26
+ 29.3430 89.6190 43.1780 C 0 0 0 0 0
27
+ 29.7070 88.9010 44.4010 N 0 0 0 0 0
28
+ 28.8580 88.0190 44.9870 C 0 0 0 0 0
29
+ 29.1390 87.4550 46.0250 O 0 0 0 0 0
30
+ 27.5150 87.6950 44.4260 C 0 0 0 0 0
31
+ 26.9890 88.8510 43.5730 C 0 0 0 0 0
32
+ 25.7750 88.4650 42.9330 O 0 0 0 0 0
33
+ 28.0770 89.0560 42.5080 C 0 0 0 0 0
34
+ 30.9690 89.1450 45.0580 C 0 0 0 0 0
35
+ 30.8210 90.4090 45.8560 C 0 0 0 0 0
36
+ 31.2340 91.6260 45.3320 C 0 0 0 0 0
37
+ 31.0940 92.8040 46.0580 C 0 0 0 0 0
38
+ 30.5330 92.7450 47.3400 C 0 0 0 0 0
39
+ 30.3700 93.9040 48.1170 C 0 0 0 0 0
40
+ 30.8120 95.2890 47.6190 C 0 0 0 0 0
41
+ 30.0640 95.6950 46.4720 O 0 0 0 0 0
42
+ 29.7900 93.7890 49.3850 C 0 0 0 0 0
43
+ 29.6220 94.9180 50.1740 O 0 0 0 0 0
44
+ 28.2370 95.3000 50.3360 C 0 0 0 0 0
45
+ 29.3730 92.5510 49.8860 C 0 0 0 0 0
46
+ 29.5440 91.4070 49.1180 C 0 0 0 0 0
47
+ 30.1190 91.5080 47.8540 C 0 0 0 0 0
48
+ 30.2530 90.3390 47.1130 C 0 0 0 0 0
49
+ 29.8828 87.5793 36.6223 H 0 0 0 0 0
50
+ 28.0093 85.1804 36.4304 H 0 0 0 0 0
51
+ 28.3419 86.3478 35.1274 H 0 0 0 0 0
52
+ 29.6415 85.2882 35.7267 H 0 0 0 0 0
53
+ 27.1613 87.0200 37.8733 H 0 0 0 0 0
54
+ 27.4926 88.1919 36.5568 H 0 0 0 0 0
55
+ 28.6499 88.3028 39.3811 H 0 0 0 0 0
56
+ 28.9787 89.4664 38.0739 H 0 0 0 0 0
57
+ 27.3390 89.3329 38.7553 H 0 0 0 0 0
58
+ 30.9939 85.8271 40.5123 H 0 0 0 0 0
59
+ 31.5013 84.2103 38.7549 H 0 0 0 0 0
60
+ 32.8021 84.3595 40.0077 H 0 0 0 0 0
61
+ 34.0747 84.3406 38.2859 H 0 0 0 0 0
62
+ 32.3451 83.9459 36.5041 H 0 0 0 0 0
63
+ 31.9147 85.6738 36.5122 H 0 0 0 0 0
64
+ 33.5043 85.1551 35.8997 H 0 0 0 0 0
65
+ 34.6247 86.7145 37.2738 H 0 0 0 0 0
66
+ 33.1938 86.7102 41.0360 H 0 0 0 0 0
67
+ 35.1213 88.6421 38.1109 H 0 0 0 0 0
68
+ 35.0963 90.2616 39.8751 H 0 0 0 0 0
69
+ 32.7527 90.4891 40.9011 H 0 0 0 0 0
70
+ 34.3063 88.2145 42.2501 H 0 0 0 0 0
71
+ 34.5926 89.9534 42.5058 H 0 0 0 0 0
72
+ 33.0569 89.2177 43.0270 H 0 0 0 0 0
73
+ 31.6087 88.9340 39.6375 H 0 0 0 0 0
74
+ 31.4058 87.8236 42.4459 H 0 0 0 0 0
75
+ 30.1414 87.8489 41.1442 H 0 0 0 0 0
76
+ 30.0691 90.2756 41.2682 H 0 0 0 0 0
77
+ 31.3171 90.2321 42.6013 H 0 0 0 0 0
78
+ 29.1429 90.6277 43.5393 H 0 0 0 0 0
79
+ 26.8223 87.5226 45.2498 H 0 0 0 0 0
80
+ 27.6007 86.8069 43.7999 H 0 0 0 0 0
81
+ 26.7878 89.7472 44.1598 H 0 0 0 0 0
82
+ 25.4500 89.1940 42.3995 H 0 0 0 0 0
83
+ 28.3081 88.1023 42.0335 H 0 0 0 0 0
84
+ 27.7213 89.7564 41.7524 H 0 0 0 0 0
85
+ 31.7688 89.2470 44.3245 H 0 0 0 0 0
86
+ 31.2295 88.3101 45.7085 H 0 0 0 0 0
87
+ 31.6750 91.6591 44.3358 H 0 0 0 0 0
88
+ 31.4153 93.7565 45.6366 H 0 0 0 0 0
89
+ 31.8655 95.2375 47.3441 H 0 0 0 0 0
90
+ 30.6428 96.0131 48.4160 H 0 0 0 0 0
91
+ 30.3632 96.5613 46.1864 H 0 0 0 0 0
92
+ 27.8036 95.5135 49.3589 H 0 0 0 0 0
93
+ 27.6892 94.4841 50.8075 H 0 0 0 0 0
94
+ 28.1777 96.1894 50.9633 H 0 0 0 0 0
95
+ 28.9165 92.4850 50.8736 H 0 0 0 0 0
96
+ 29.2302 90.4364 49.5021 H 0 0 0 0 0
97
+ 29.9158 89.3844 47.5170 H 0 0 0 0 0
98
+ 1 2 2 0 0 0
99
+ 2 3 1 0 0 0
100
+ 2 7 1 0 0 0
101
+ 3 4 1 0 0 0
102
+ 3 5 1 0 0 0
103
+ 5 6 1 0 0 0
104
+ 7 8 1 0 0 0
105
+ 8 9 1 0 0 0
106
+ 8 14 1 0 0 0
107
+ 9 10 1 0 0 0
108
+ 10 11 1 0 0 0
109
+ 10 12 1 0 0 0
110
+ 12 13 2 0 0 0
111
+ 13 14 1 0 0 0
112
+ 13 15 1 0 0 0
113
+ 14 19 1 0 0 0
114
+ 15 16 2 0 0 0
115
+ 16 17 1 0 0 0
116
+ 17 18 1 0 0 0
117
+ 17 19 1 0 0 0
118
+ 19 20 1 0 0 0
119
+ 20 21 1 0 0 0
120
+ 21 22 1 0 0 0
121
+ 22 23 1 0 0 0
122
+ 22 29 1 0 0 0
123
+ 23 24 1 0 0 0
124
+ 23 30 1 0 0 0
125
+ 24 25 2 0 0 0
126
+ 24 26 1 0 0 0
127
+ 26 27 1 0 0 0
128
+ 27 28 1 0 0 0
129
+ 27 29 1 0 0 0
130
+ 30 31 1 0 0 0
131
+ 31 32 4 0 0 0
132
+ 31 44 4 0 0 0
133
+ 32 33 4 0 0 0
134
+ 33 34 4 0 0 0
135
+ 34 35 4 0 0 0
136
+ 34 43 4 0 0 0
137
+ 35 36 1 0 0 0
138
+ 35 38 4 0 0 0
139
+ 36 37 1 0 0 0
140
+ 38 39 1 0 0 0
141
+ 38 41 4 0 0 0
142
+ 39 40 1 0 0 0
143
+ 41 42 4 0 0 0
144
+ 42 43 4 0 0 0
145
+ 43 44 4 0 0 0
146
+ 3 45 1 0 0 0
147
+ 4 46 1 0 0 0
148
+ 4 47 1 0 0 0
149
+ 4 48 1 0 0 0
150
+ 5 49 1 0 0 0
151
+ 5 50 1 0 0 0
152
+ 6 51 1 0 0 0
153
+ 6 52 1 0 0 0
154
+ 6 53 1 0 0 0
155
+ 8 54 1 0 0 0
156
+ 9 55 1 0 0 0
157
+ 9 56 1 0 0 0
158
+ 10 57 1 0 0 0
159
+ 11 58 1 0 0 0
160
+ 11 59 1 0 0 0
161
+ 11 60 1 0 0 0
162
+ 12 61 1 0 0 0
163
+ 14 62 1 0 0 0
164
+ 15 63 1 0 0 0
165
+ 16 64 1 0 0 0
166
+ 17 65 1 0 0 0
167
+ 18 66 1 0 0 0
168
+ 18 67 1 0 0 0
169
+ 18 68 1 0 0 0
170
+ 19 69 1 0 0 0
171
+ 20 70 1 0 0 0
172
+ 20 71 1 0 0 0
173
+ 21 72 1 0 0 0
174
+ 21 73 1 0 0 0
175
+ 22 74 1 0 0 0
176
+ 26 75 1 0 0 0
177
+ 26 76 1 0 0 0
178
+ 27 77 1 0 0 0
179
+ 28 78 1 0 0 0
180
+ 29 79 1 0 0 0
181
+ 29 80 1 0 0 0
182
+ 30 81 1 0 0 0
183
+ 30 82 1 0 0 0
184
+ 32 83 1 0 0 0
185
+ 33 84 1 0 0 0
186
+ 36 85 1 0 0 0
187
+ 36 86 1 0 0 0
188
+ 37 87 1 0 0 0
189
+ 40 88 1 0 0 0
190
+ 40 89 1 0 0 0
191
+ 40 90 1 0 0 0
192
+ 41 91 1 0 0 0
193
+ 42 92 1 0 0 0
194
+ 44 93 1 0 0 0
195
+ M END
196
+ $$$$
1xdd/1xdd_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1xdd/1xdd_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2anm/2anm_ligand.mol2 ADDED
@@ -0,0 +1,154 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:54 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 2anm_ligand
7
+ 68 70 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 12.2240 21.1610 22.4720 C.ar 1 CDO -0.0350
14
+ 2 C2 11.8780 22.3780 23.1190 C.ar 1 CDO 0.0917
15
+ 3 N3 12.4600 23.5390 22.7430 N.ar 1 CDO -0.2990
16
+ 4 C4 13.3600 23.6030 21.7510 C.ar 1 CDO 0.0144
17
+ 5 C5 13.7480 22.4350 21.0680 C.ar 1 CDO 0.0070
18
+ 6 C6 13.1690 21.1970 21.4270 C.ar 1 CDO -0.0385
19
+ 7 C7 14.7580 22.5180 19.9670 C.3 1 CDO 0.0706
20
+ 8 C8 10.8950 22.3980 24.2200 C.cat 1 CDO 0.2487
21
+ 9 N9 10.1260 21.3390 24.4680 N.pl3 1 CDO -0.2713
22
+ 10 N10 10.7800 23.4880 24.9690 N.pl3 1 CDO -0.2713
23
+ 11 N11 16.0820 22.4690 20.5770 N.am 1 CDO -0.2725
24
+ 12 C12 16.8770 21.3920 20.4140 C.2 1 CDO 0.2038
25
+ 13 C13 18.2340 21.3540 21.0660 C.3 1 CDO 0.1339
26
+ 14 O14 16.5080 20.4420 19.7560 O.2 1 CDO -0.3944
27
+ 15 C15 19.3380 21.4740 19.9700 C.3 1 CDO -0.0104
28
+ 16 C16 20.4280 20.4900 20.4650 C.3 1 CDO -0.0281
29
+ 17 C17 19.5900 19.3810 21.1110 C.3 1 CDO 0.0371
30
+ 18 N18 18.4210 20.0330 21.7250 N.am 1 CDO -0.2471
31
+ 19 C19 17.6310 19.5110 22.7320 C.2 1 CDO 0.2293
32
+ 20 C20 17.9190 18.1360 23.3220 C.3 1 CDO 0.0685
33
+ 21 O21 16.6820 20.1430 23.1600 O.2 1 CDO -0.3905
34
+ 22 N22 16.6680 17.3790 23.3980 N.4 1 CDO 0.2577
35
+ 23 C23 15.9240 16.9980 22.1960 C.3 1 CDO 0.0214
36
+ 24 C24 14.6610 16.2990 22.6260 C.2 1 CDO 0.0813
37
+ 25 O25 14.6840 15.5280 23.5820 O.co2 1 CDO -0.5645
38
+ 26 O26 13.6130 16.5040 22.0240 O.co2 1 CDO -0.5645
39
+ 27 C27 18.4930 18.2530 24.7500 C.3 1 CDO 0.0108
40
+ 28 C28 19.8870 18.8930 24.7340 C.3 1 CDO -0.0338
41
+ 29 C29 20.1930 19.5140 26.1080 C.3 1 CDO -0.0499
42
+ 30 C30 21.5740 20.2290 26.0500 C.3 1 CDO -0.0528
43
+ 31 C31 22.6870 19.2400 25.6310 C.3 1 CDO -0.0530
44
+ 32 C32 22.3340 18.5330 24.2990 C.3 1 CDO -0.0528
45
+ 33 C33 20.9570 17.8370 24.4050 C.3 1 CDO -0.0499
46
+ 34 H1 11.7705 20.2245 22.7759 H 1 CDO 0.0693
47
+ 35 H2 13.7906 24.5584 21.4739 H 1 CDO 0.0766
48
+ 36 H3 13.4477 20.2881 20.9062 H 1 CDO 0.0678
49
+ 37 H4 14.6343 23.4614 19.4151 H 1 CDO 0.0699
50
+ 38 H5 14.6314 21.6704 19.2774 H 1 CDO 0.0699
51
+ 39 H6 9.4443 21.3670 25.2396 H 1 CDO 0.3181
52
+ 40 H7 10.2131 20.4922 23.8882 H 1 CDO 0.3181
53
+ 41 H8 11.3735 24.3082 24.7793 H 1 CDO 0.3181
54
+ 42 H9 10.0973 23.5135 25.7398 H 1 CDO 0.3181
55
+ 43 H10 16.4039 23.2429 21.1223 H 1 CDO 0.1880
56
+ 44 H11 18.3256 22.1694 21.7986 H 1 CDO 0.0802
57
+ 45 H12 19.7286 22.5007 19.9129 H 1 CDO 0.0313
58
+ 46 H13 18.9517 21.1733 18.9849 H 1 CDO 0.0313
59
+ 47 H14 21.0929 20.9674 21.1998 H 1 CDO 0.0287
60
+ 48 H15 21.0259 20.1020 19.6272 H 1 CDO 0.0287
61
+ 49 H16 20.1797 18.8598 21.8794 H 1 CDO 0.0524
62
+ 50 H17 19.2635 18.6597 20.3474 H 1 CDO 0.0524
63
+ 51 H18 18.6385 17.6078 22.6792 H 1 CDO 0.1099
64
+ 52 H19 16.0371 17.9299 23.9589 H 1 CDO 0.2049
65
+ 53 H20 16.8849 16.5211 23.8807 H 1 CDO 0.2049
66
+ 54 H21 16.5334 16.3203 21.5801 H 1 CDO 0.0989
67
+ 55 H22 15.6724 17.8965 21.6134 H 1 CDO 0.0989
68
+ 56 H23 18.5641 17.2483 25.1921 H 1 CDO 0.0348
69
+ 57 H24 17.8194 18.8745 25.3582 H 1 CDO 0.0348
70
+ 58 H25 19.9106 19.6811 23.9670 H 1 CDO 0.0304
71
+ 59 H26 20.2202 18.7227 26.8716 H 1 CDO 0.0268
72
+ 60 H27 19.4112 20.2441 26.3642 H 1 CDO 0.0268
73
+ 61 H28 21.8103 20.6382 27.0433 H 1 CDO 0.0265
74
+ 62 H29 21.5254 21.0485 25.3179 H 1 CDO 0.0265
75
+ 63 H30 22.8087 18.4818 26.4186 H 1 CDO 0.0265
76
+ 64 H31 23.6297 19.7927 25.5052 H 1 CDO 0.0265
77
+ 65 H32 23.1038 17.7804 24.0733 H 1 CDO 0.0265
78
+ 66 H33 22.3018 19.2784 23.4907 H 1 CDO 0.0265
79
+ 67 H34 20.7144 17.3515 23.4482 H 1 CDO 0.0268
80
+ 68 H35 20.9865 17.0805 25.2030 H 1 CDO 0.0268
81
+ @<TRIPOS>BOND
82
+ 1 1 2 ar
83
+ 2 1 6 ar
84
+ 3 2 3 ar
85
+ 4 2 8 1
86
+ 5 3 4 ar
87
+ 6 4 5 ar
88
+ 7 5 6 ar
89
+ 8 5 7 1
90
+ 9 7 11 1
91
+ 10 8 9 ar
92
+ 11 8 10 ar
93
+ 12 11 12 am
94
+ 13 12 13 1
95
+ 14 12 14 2
96
+ 15 13 15 1
97
+ 16 13 18 1
98
+ 17 15 16 1
99
+ 18 16 17 1
100
+ 19 17 18 1
101
+ 20 18 19 am
102
+ 21 19 20 1
103
+ 22 19 21 2
104
+ 23 20 22 1
105
+ 24 20 27 1
106
+ 25 22 23 1
107
+ 26 23 24 1
108
+ 27 24 25 ar
109
+ 28 24 26 ar
110
+ 29 27 28 1
111
+ 30 28 29 1
112
+ 31 28 33 1
113
+ 32 29 30 1
114
+ 33 30 31 1
115
+ 34 31 32 1
116
+ 35 32 33 1
117
+ 36 1 34 1
118
+ 37 4 35 1
119
+ 38 6 36 1
120
+ 39 7 37 1
121
+ 40 7 38 1
122
+ 41 9 39 1
123
+ 42 9 40 1
124
+ 43 10 41 1
125
+ 44 10 42 1
126
+ 45 11 43 1
127
+ 46 13 44 1
128
+ 47 15 45 1
129
+ 48 15 46 1
130
+ 49 16 47 1
131
+ 50 16 48 1
132
+ 51 17 49 1
133
+ 52 17 50 1
134
+ 53 20 51 1
135
+ 54 22 52 1
136
+ 55 22 53 1
137
+ 56 23 54 1
138
+ 57 23 55 1
139
+ 58 27 56 1
140
+ 59 27 57 1
141
+ 60 28 58 1
142
+ 61 29 59 1
143
+ 62 29 60 1
144
+ 63 30 61 1
145
+ 64 30 62 1
146
+ 65 31 63 1
147
+ 66 31 64 1
148
+ 67 32 65 1
149
+ 68 32 66 1
150
+ 69 33 67 1
151
+ 70 33 68 1
152
+ @<TRIPOS>SUBSTRUCTURE
153
+ 1 CDO 1
154
+
2anm/2anm_ligand.sdf ADDED
@@ -0,0 +1,144 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 2anm_ligand
2
+ -I-interpret-
3
+
4
+ 68 70 0 0 0 0 0 0 0 0999 V2000
5
+ 12.2240 21.1610 22.4720 C 0 0 0 0 0
6
+ 11.8780 22.3780 23.1190 C 0 0 0 0 0
7
+ 12.4600 23.5390 22.7430 N 0 0 0 0 0
8
+ 13.3600 23.6030 21.7510 C 0 0 0 0 0
9
+ 13.7480 22.4350 21.0680 C 0 0 0 0 0
10
+ 13.1690 21.1970 21.4270 C 0 0 0 0 0
11
+ 14.7580 22.5180 19.9670 C 0 0 0 0 0
12
+ 10.8950 22.3980 24.2200 C 0 0 0 0 0
13
+ 10.1260 21.3390 24.4680 N 0 0 0 0 0
14
+ 10.7800 23.4880 24.9690 N 0 0 0 0 0
15
+ 16.0820 22.4690 20.5770 N 0 0 0 0 0
16
+ 16.8770 21.3920 20.4140 C 0 0 0 0 0
17
+ 18.2340 21.3540 21.0660 C 0 0 0 0 0
18
+ 16.5080 20.4420 19.7560 O 0 0 0 0 0
19
+ 19.3380 21.4740 19.9700 C 0 0 0 0 0
20
+ 20.4280 20.4900 20.4650 C 0 0 0 0 0
21
+ 19.5900 19.3810 21.1110 C 0 0 0 0 0
22
+ 18.4210 20.0330 21.7250 N 0 0 0 0 0
23
+ 17.6310 19.5110 22.7320 C 0 0 0 0 0
24
+ 17.9190 18.1360 23.3220 C 0 0 0 0 0
25
+ 16.6820 20.1430 23.1600 O 0 0 0 0 0
26
+ 16.6680 17.3790 23.3980 N 0 3 0 0 0
27
+ 15.9240 16.9980 22.1960 C 0 0 0 0 0
28
+ 14.6610 16.2990 22.6260 C 0 0 0 0 0
29
+ 14.6840 15.5280 23.5820 O 0 0 0 0 0
30
+ 13.6130 16.5040 22.0240 O 0 0 0 0 0
31
+ 18.4930 18.2530 24.7500 C 0 0 0 0 0
32
+ 19.8870 18.8930 24.7340 C 0 0 0 0 0
33
+ 20.1930 19.5140 26.1080 C 0 0 0 0 0
34
+ 21.5740 20.2290 26.0500 C 0 0 0 0 0
35
+ 22.6870 19.2400 25.6310 C 0 0 0 0 0
36
+ 22.3340 18.5330 24.2990 C 0 0 0 0 0
37
+ 20.9570 17.8370 24.4050 C 0 0 0 0 0
38
+ 11.7680 20.2193 22.7776 H 0 0 0 0 0
39
+ 13.7930 24.5637 21.4723 H 0 0 0 0 0
40
+ 13.4492 20.2831 20.9033 H 0 0 0 0 0
41
+ 14.6325 23.4438 19.4055 H 0 0 0 0 0
42
+ 14.6297 21.6893 19.2707 H 0 0 0 0 0
43
+ 9.4507 21.3668 25.2319 H 0 0 0 0 0
44
+ 10.2124 20.5003 23.8940 H 0 0 0 0 0
45
+ 10.1039 23.5133 25.7324 H 0 0 0 0 0
46
+ 16.4103 23.2584 21.1333 H 0 0 0 0 0
47
+ 18.3045 22.1700 21.7853 H 0 0 0 0 0
48
+ 19.7092 22.4922 19.8537 H 0 0 0 0 0
49
+ 18.9714 21.2317 18.9725 H 0 0 0 0 0
50
+ 21.1410 20.9466 21.1515 H 0 0 0 0 0
51
+ 21.0777 20.1299 19.6673 H 0 0 0 0 0
52
+ 20.1711 18.8429 21.8599 H 0 0 0 0 0
53
+ 19.2782 18.6479 20.3670 H 0 0 0 0 0
54
+ 18.6468 17.6362 22.6827 H 0 0 0 0 0
55
+ 16.0325 18.0106 23.8855 H 0 0 0 0 0
56
+ 16.9503 16.4855 23.8009 H 0 0 0 0 0
57
+ 16.5273 16.3343 21.5766 H 0 0 0 0 0
58
+ 15.6808 17.8839 21.6093 H 0 0 0 0 0
59
+ 15.5759 15.4835 23.9344 H 0 0 0 0 0
60
+ 18.5730 17.2532 25.1768 H 0 0 0 0 0
61
+ 17.8278 18.8806 25.3430 H 0 0 0 0 0
62
+ 19.9032 19.6692 23.9690 H 0 0 0 0 0
63
+ 20.2179 18.7311 26.8660 H 0 0 0 0 0
64
+ 19.4176 20.2360 26.3640 H 0 0 0 0 0
65
+ 21.8078 20.6229 27.0391 H 0 0 0 0 0
66
+ 21.5232 21.0328 25.3156 H 0 0 0 0 0
67
+ 22.7924 18.4842 26.4093 H 0 0 0 0 0
68
+ 23.6143 19.7965 25.4949 H 0 0 0 0 0
69
+ 23.0948 17.7828 24.0833 H 0 0 0 0 0
70
+ 22.2953 19.2761 23.5025 H 0 0 0 0 0
71
+ 20.7163 17.3516 23.4592 H 0 0 0 0 0
72
+ 20.9851 17.0839 25.1925 H 0 0 0 0 0
73
+ 1 2 4 0 0 0
74
+ 1 6 4 0 0 0
75
+ 2 3 4 0 0 0
76
+ 2 8 1 0 0 0
77
+ 3 4 4 0 0 0
78
+ 4 5 4 0 0 0
79
+ 5 6 4 0 0 0
80
+ 5 7 1 0 0 0
81
+ 7 11 1 0 0 0
82
+ 8 9 1 0 0 0
83
+ 8 10 2 0 0 0
84
+ 11 12 1 0 0 0
85
+ 12 13 1 0 0 0
86
+ 12 14 2 0 0 0
87
+ 13 15 1 0 0 0
88
+ 13 18 1 0 0 0
89
+ 15 16 1 0 0 0
90
+ 16 17 1 0 0 0
91
+ 17 18 1 0 0 0
92
+ 18 19 1 0 0 0
93
+ 19 20 1 0 0 0
94
+ 19 21 2 0 0 0
95
+ 20 22 1 0 0 0
96
+ 20 27 1 0 0 0
97
+ 22 23 1 0 0 0
98
+ 23 24 1 0 0 0
99
+ 24 25 1 0 0 0
100
+ 24 26 2 0 0 0
101
+ 27 28 1 0 0 0
102
+ 28 29 1 0 0 0
103
+ 28 33 1 0 0 0
104
+ 29 30 1 0 0 0
105
+ 30 31 1 0 0 0
106
+ 31 32 1 0 0 0
107
+ 32 33 1 0 0 0
108
+ 1 34 1 0 0 0
109
+ 4 35 1 0 0 0
110
+ 6 36 1 0 0 0
111
+ 7 37 1 0 0 0
112
+ 7 38 1 0 0 0
113
+ 9 39 1 0 0 0
114
+ 9 40 1 0 0 0
115
+ 10 41 1 0 0 0
116
+ 11 42 1 0 0 0
117
+ 13 43 1 0 0 0
118
+ 15 44 1 0 0 0
119
+ 15 45 1 0 0 0
120
+ 16 46 1 0 0 0
121
+ 16 47 1 0 0 0
122
+ 17 48 1 0 0 0
123
+ 17 49 1 0 0 0
124
+ 20 50 1 0 0 0
125
+ 22 51 1 0 0 0
126
+ 22 52 1 0 0 0
127
+ 23 53 1 0 0 0
128
+ 23 54 1 0 0 0
129
+ 25 55 1 0 0 0
130
+ 27 56 1 0 0 0
131
+ 27 57 1 0 0 0
132
+ 28 58 1 0 0 0
133
+ 29 59 1 0 0 0
134
+ 29 60 1 0 0 0
135
+ 30 61 1 0 0 0
136
+ 30 62 1 0 0 0
137
+ 31 63 1 0 0 0
138
+ 31 64 1 0 0 0
139
+ 32 65 1 0 0 0
140
+ 32 66 1 0 0 0
141
+ 33 67 1 0 0 0
142
+ 33 68 1 0 0 0
143
+ M END
144
+ $$$$
2anm/2anm_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2anm/2anm_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2ay3/2ay3_ligand.mol2 ADDED
@@ -0,0 +1,72 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:46 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 2ay3_ligand
7
+ 28 28 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 CA 92.0080 16.8320 -4.2230 C.3 1 MPP 0.0083
14
+ 2 C 92.1300 15.3500 -3.9350 C.2 1 MPP 0.0365
15
+ 3 OT1 91.2610 14.7920 -3.2330 O.co2 1 MPP -0.5689
16
+ 4 OT2 93.1080 14.7260 -4.3990 O.co2 1 MPP -0.5689
17
+ 5 CB 93.3610 17.5360 -4.2810 C.3 1 MPP -0.0151
18
+ 6 CG 94.0380 17.7460 -2.9390 C.ar 1 MPP -0.0610
19
+ 7 CD1 93.9850 18.9910 -2.2980 C.ar 1 MPP -0.0397
20
+ 8 CD2 94.7680 16.7190 -2.3280 C.ar 1 MPP -0.0800
21
+ 9 CE1 94.6760 19.2180 -1.0970 C.ar 1 MPP 0.1132
22
+ 10 OEA 94.6880 20.4440 -0.4440 O.3 1 MPP -0.3266
23
+ 11 CEA 93.9380 21.3280 -1.0440 C.3 1 MPP 0.0568
24
+ 12 CE2 95.4350 16.9250 -1.1170 C.ar 1 MPP -0.0479
25
+ 13 CZ 95.3980 18.1790 -0.5160 C.ar 1 MPP 0.1122
26
+ 14 OZA 96.0770 18.4080 0.6580 O.3 1 MPP -0.3294
27
+ 15 CZA 97.3640 18.2390 0.4810 C.3 1 MPP 0.0554
28
+ 16 H1 91.4041 17.2959 -3.4292 H 1 MPP 0.0450
29
+ 17 H2 91.5026 16.9615 -5.1914 H 1 MPP 0.0450
30
+ 18 H3 93.2119 18.5222 -4.7450 H 1 MPP 0.0422
31
+ 19 H4 94.0320 16.9325 -4.9099 H 1 MPP 0.0422
32
+ 20 H5 93.4009 19.7920 -2.7366 H 1 MPP 0.0450
33
+ 21 H6 94.8167 15.7459 -2.8031 H 1 MPP 0.0436
34
+ 22 H7 93.9793 22.2788 -0.4924 H 1 MPP 0.0573
35
+ 23 H8 92.8994 20.9671 -1.0752 H 1 MPP 0.0573
36
+ 24 H9 94.3033 21.4831 -2.0699 H 1 MPP 0.0573
37
+ 25 H10 95.9781 16.1121 -0.6488 H 1 MPP 0.0493
38
+ 26 H11 97.8919 18.4256 1.4278 H 1 MPP 0.0570
39
+ 27 H12 97.7243 18.9421 -0.2844 H 1 MPP 0.0570
40
+ 28 H13 97.5564 17.2075 0.1511 H 1 MPP 0.0570
41
+ @<TRIPOS>BOND
42
+ 1 1 2 1
43
+ 2 1 5 1
44
+ 3 2 3 ar
45
+ 4 2 4 ar
46
+ 5 5 6 1
47
+ 6 6 7 ar
48
+ 7 6 8 ar
49
+ 8 7 9 ar
50
+ 9 8 12 ar
51
+ 10 9 10 1
52
+ 11 9 13 ar
53
+ 12 10 11 1
54
+ 13 12 13 ar
55
+ 14 13 14 1
56
+ 15 14 15 1
57
+ 16 1 16 1
58
+ 17 1 17 1
59
+ 18 5 18 1
60
+ 19 5 19 1
61
+ 20 7 20 1
62
+ 21 8 21 1
63
+ 22 11 22 1
64
+ 23 11 23 1
65
+ 24 11 24 1
66
+ 25 12 25 1
67
+ 26 15 26 1
68
+ 27 15 27 1
69
+ 28 15 28 1
70
+ @<TRIPOS>SUBSTRUCTURE
71
+ 1 MPP 1
72
+
2ay3/2ay3_ligand.sdf ADDED
@@ -0,0 +1,64 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 2ay3_ligand
2
+ -I-interpret-
3
+
4
+ 29 29 0 0 0 0 0 0 0 0999 V2000
5
+ 92.0080 16.8320 -4.2230 C 0 0 0 0 0
6
+ 92.1300 15.3500 -3.9350 C 0 0 0 0 0
7
+ 91.2610 14.7920 -3.2330 O 0 0 0 0 0
8
+ 93.1080 14.7260 -4.3990 O 0 0 0 0 0
9
+ 93.3610 17.5360 -4.2810 C 0 0 0 0 0
10
+ 94.0380 17.7460 -2.9390 C 0 0 0 0 0
11
+ 93.9850 18.9910 -2.2980 C 0 0 0 0 0
12
+ 94.7680 16.7190 -2.3280 C 0 0 0 0 0
13
+ 94.6760 19.2180 -1.0970 C 0 0 0 0 0
14
+ 94.6880 20.4440 -0.4440 O 0 0 0 0 0
15
+ 93.9380 21.3280 -1.0440 C 0 0 0 0 0
16
+ 95.4350 16.9250 -1.1170 C 0 0 0 0 0
17
+ 95.3980 18.1790 -0.5160 C 0 0 0 0 0
18
+ 96.0770 18.4080 0.6580 O 0 0 0 0 0
19
+ 97.3640 18.2390 0.4810 C 0 0 0 0 0
20
+ 91.4312 17.2828 -3.4154 H 0 0 0 0 0
21
+ 91.5307 16.9449 -5.1964 H 0 0 0 0 0
22
+ 93.6575 15.3269 -4.9075 H 0 0 0 0 0
23
+ 93.1809 18.5264 -4.6991 H 0 0 0 0 0
24
+ 94.0211 16.8976 -4.8681 H 0 0 0 0 0
25
+ 93.3977 19.7964 -2.7390 H 0 0 0 0 0
26
+ 94.8170 15.7405 -2.8058 H 0 0 0 0 0
27
+ 94.3010 21.4808 -2.0604 H 0 0 0 0 0
28
+ 92.9092 20.9692 -1.0743 H 0 0 0 0 0
29
+ 93.9797 22.2696 -0.4965 H 0 0 0 0 0
30
+ 95.9811 16.1076 -0.6462 H 0 0 0 0 0
31
+ 97.5533 17.2166 0.1541 H 0 0 0 0 0
32
+ 97.7198 18.9362 -0.2776 H 0 0 0 0 0
33
+ 97.8860 18.4242 1.4198 H 0 0 0 0 0
34
+ 1 2 1 0 0 0
35
+ 1 5 1 0 0 0
36
+ 2 3 2 0 0 0
37
+ 2 4 1 0 0 0
38
+ 5 6 1 0 0 0
39
+ 6 7 4 0 0 0
40
+ 6 8 4 0 0 0
41
+ 7 9 4 0 0 0
42
+ 8 12 4 0 0 0
43
+ 9 10 1 0 0 0
44
+ 9 13 4 0 0 0
45
+ 10 11 1 0 0 0
46
+ 12 13 4 0 0 0
47
+ 13 14 1 0 0 0
48
+ 14 15 1 0 0 0
49
+ 1 16 1 0 0 0
50
+ 1 17 1 0 0 0
51
+ 4 18 1 0 0 0
52
+ 5 19 1 0 0 0
53
+ 5 20 1 0 0 0
54
+ 7 21 1 0 0 0
55
+ 8 22 1 0 0 0
56
+ 11 23 1 0 0 0
57
+ 11 24 1 0 0 0
58
+ 11 25 1 0 0 0
59
+ 12 26 1 0 0 0
60
+ 15 27 1 0 0 0
61
+ 15 28 1 0 0 0
62
+ 15 29 1 0 0 0
63
+ M END
64
+ $$$$
2ay3/2ay3_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2ay3/2ay3_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2bdj/2bdj_ligand.mol2 ADDED
@@ -0,0 +1,148 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:53 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 2bdj_ligand
7
+ 64 68 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N9A 17.0690 2.1400 26.1050 N.pl3 1 HET -0.2222
14
+ 2 C8A 18.1970 1.4350 26.2480 C.2 1 HET 0.1075
15
+ 3 N7A 19.1170 2.2550 25.7630 N.2 1 HET -0.2995
16
+ 4 C5A 18.6500 3.5300 25.2770 C.ar 1 HET 0.1024
17
+ 5 C6A 19.1210 4.7110 24.7170 C.ar 1 HET 0.1473
18
+ 6 N6A 20.4280 4.8380 24.5160 N.pl3 1 HET -0.2503
19
+ 7 N1A 18.2230 5.6640 24.4230 N.ar 1 HET -0.2654
20
+ 8 C2A 16.8940 5.6030 24.6160 C.ar 1 HET 0.0725
21
+ 9 N3A 16.3710 4.4830 25.1720 N.ar 1 HET -0.2730
22
+ 10 C4A 17.1600 3.4380 25.5180 C.ar 1 HET 0.1514
23
+ 11 C1A 15.7220 1.7180 26.5030 C.3 1 HET 0.0694
24
+ 12 CT0 15.0720 2.6080 27.4620 C.3 1 HET 0.0060
25
+ 13 CT1 13.6770 2.0520 27.8160 C.ar 1 HET -0.0493
26
+ 14 CT2 13.4000 1.7130 29.1920 C.ar 1 HET -0.0713
27
+ 15 CT3 12.1030 1.1830 29.5460 C.ar 1 HET -0.0772
28
+ 16 CT4 11.1000 0.9980 28.5230 C.ar 1 HET -0.0403
29
+ 17 CT5 11.3660 1.3330 27.1510 C.ar 1 HET 0.0809
30
+ 18 CT6 12.6510 1.8590 26.7930 C.ar 1 HET -0.0324
31
+ 19 OH 10.4090 1.1500 26.2080 O.3 1 HET -0.3349
32
+ 20 CR1 21.1460 5.7590 24.0730 C.ar 1 HET 0.0733
33
+ 21 CR2 22.5510 5.7410 23.9120 C.ar 1 HET -0.0280
34
+ 22 CR3 23.2150 6.8620 23.4240 C.ar 1 HET -0.0436
35
+ 23 CR4 22.4780 8.0230 23.0910 C.ar 1 HET 0.0341
36
+ 24 CR5 21.0780 8.0720 23.2360 C.ar 1 HET -0.0436
37
+ 25 CR6 20.4090 6.9450 23.7270 C.ar 1 HET -0.0280
38
+ 26 PA 23.3330 9.4870 22.4770 P.3 1 HET 0.0340
39
+ 27 OA1 24.3630 9.7910 23.5950 O.2 1 HET -0.5092
40
+ 28 CA2 23.9430 8.9390 21.1580 C.3 1 HET 0.0131
41
+ 29 CA3 22.3830 10.6100 22.1840 C.3 1 HET 0.0131
42
+ 30 CS1 15.9510 6.6860 24.2550 C.3 1 HET 0.0183
43
+ 31 CS2 16.2520 7.1620 22.7930 C.3 1 HET -0.0361
44
+ 32 CS3 16.2990 8.6980 22.7830 C.3 1 HET -0.0503
45
+ 33 CS4 16.0220 9.1620 24.2130 C.3 1 HET -0.0503
46
+ 34 CS5 16.0690 7.9310 25.1540 C.3 1 HET -0.0361
47
+ 35 H1 18.3265 0.4355 26.6606 H 1 HET 0.1331
48
+ 36 H2 20.9628 3.9988 24.7819 H 1 HET 0.2201
49
+ 37 H3 15.7938 0.7178 26.9552 H 1 HET 0.0636
50
+ 38 H4 15.0957 1.6681 25.6001 H 1 HET 0.0636
51
+ 39 H5 14.9660 3.6094 27.0194 H 1 HET 0.0451
52
+ 40 H6 15.6830 2.6731 28.3743 H 1 HET 0.0451
53
+ 41 H7 14.1587 1.8549 29.9532 H 1 HET 0.0464
54
+ 42 H8 11.8835 0.9251 30.5758 H 1 HET 0.0572
55
+ 43 H9 10.1294 0.5994 28.7951 H 1 HET 0.0485
56
+ 44 H10 12.8621 2.1142 25.7608 H 1 HET 0.0478
57
+ 45 H11 9.6271 0.7971 26.6162 H 1 HET 0.2479
58
+ 46 H12 23.1127 4.8504 24.1698 H 1 HET 0.0560
59
+ 47 H13 24.2917 6.8460 23.2995 H 1 HET 0.0676
60
+ 48 H14 20.5277 8.9678 22.9717 H 1 HET 0.0676
61
+ 49 H15 19.3319 6.9659 23.8470 H 1 HET 0.0560
62
+ 50 H16 24.5094 9.7375 20.6565 H 1 HET 0.0458
63
+ 51 H17 23.1353 8.5917 20.4970 H 1 HET 0.0458
64
+ 52 H18 24.6164 8.0997 21.3863 H 1 HET 0.0458
65
+ 53 H19 22.9460 11.4792 21.8133 H 1 HET 0.0458
66
+ 54 H20 21.8465 10.8858 23.1038 H 1 HET 0.0458
67
+ 55 H21 21.6598 10.2886 21.4200 H 1 HET 0.0458
68
+ 56 H22 14.9256 6.2930 24.3186 H 1 HET 0.0521
69
+ 57 H23 15.4587 6.8102 22.1170 H 1 HET 0.0296
70
+ 58 H24 17.2206 6.7586 22.4629 H 1 HET 0.0296
71
+ 59 H25 15.5322 9.0952 22.1016 H 1 HET 0.0267
72
+ 60 H26 17.2918 9.0436 22.4592 H 1 HET 0.0267
73
+ 61 H27 15.0274 9.6291 24.2643 H 1 HET 0.0267
74
+ 62 H28 16.7860 9.8915 24.5198 H 1 HET 0.0267
75
+ 63 H29 17.0200 7.9116 25.7065 H 1 HET 0.0296
76
+ 64 H30 15.2316 7.9656 25.8664 H 1 HET 0.0296
77
+ @<TRIPOS>BOND
78
+ 1 1 2 1
79
+ 2 1 10 1
80
+ 3 1 11 1
81
+ 4 2 3 2
82
+ 5 3 4 1
83
+ 6 4 5 ar
84
+ 7 4 10 ar
85
+ 8 5 6 1
86
+ 9 5 7 ar
87
+ 10 6 20 1
88
+ 11 7 8 ar
89
+ 12 8 9 ar
90
+ 13 8 30 1
91
+ 14 9 10 ar
92
+ 15 11 12 1
93
+ 16 12 13 1
94
+ 17 13 14 ar
95
+ 18 13 18 ar
96
+ 19 14 15 ar
97
+ 20 15 16 ar
98
+ 21 16 17 ar
99
+ 22 17 18 ar
100
+ 23 17 19 1
101
+ 24 20 21 ar
102
+ 25 20 25 ar
103
+ 26 21 22 ar
104
+ 27 22 23 ar
105
+ 28 23 24 ar
106
+ 29 23 26 1
107
+ 30 24 25 ar
108
+ 31 26 27 2
109
+ 32 26 28 1
110
+ 33 26 29 1
111
+ 34 30 31 1
112
+ 35 30 34 1
113
+ 36 31 32 1
114
+ 37 32 33 1
115
+ 38 33 34 1
116
+ 39 2 35 1
117
+ 40 6 36 1
118
+ 41 11 37 1
119
+ 42 11 38 1
120
+ 43 12 39 1
121
+ 44 12 40 1
122
+ 45 14 41 1
123
+ 46 15 42 1
124
+ 47 16 43 1
125
+ 48 18 44 1
126
+ 49 19 45 1
127
+ 50 21 46 1
128
+ 51 22 47 1
129
+ 52 24 48 1
130
+ 53 25 49 1
131
+ 54 28 50 1
132
+ 55 28 51 1
133
+ 56 28 52 1
134
+ 57 29 53 1
135
+ 58 29 54 1
136
+ 59 29 55 1
137
+ 60 30 56 1
138
+ 61 31 57 1
139
+ 62 31 58 1
140
+ 63 32 59 1
141
+ 64 32 60 1
142
+ 65 33 61 1
143
+ 66 33 62 1
144
+ 67 34 63 1
145
+ 68 34 64 1
146
+ @<TRIPOS>SUBSTRUCTURE
147
+ 1 HET 1
148
+
2bdj/2bdj_ligand.sdf ADDED
@@ -0,0 +1,138 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 2bdj_ligand
2
+ -I-interpret-
3
+
4
+ 64 68 0 0 0 0 0 0 0 0999 V2000
5
+ 17.0690 2.1400 26.1050 N 0 0 0 0 0
6
+ 18.1970 1.4350 26.2480 C 0 0 0 0 0
7
+ 19.1170 2.2550 25.7630 N 0 0 0 0 0
8
+ 18.6500 3.5300 25.2770 C 0 0 0 0 0
9
+ 19.1210 4.7110 24.7170 C 0 0 0 0 0
10
+ 20.4280 4.8380 24.5160 N 0 0 0 0 0
11
+ 18.2230 5.6640 24.4230 N 0 0 0 0 0
12
+ 16.8940 5.6030 24.6160 C 0 0 0 0 0
13
+ 16.3710 4.4830 25.1720 N 0 0 0 0 0
14
+ 17.1600 3.4380 25.5180 C 0 0 0 0 0
15
+ 15.7220 1.7180 26.5030 C 0 0 0 0 0
16
+ 15.0720 2.6080 27.4620 C 0 0 0 0 0
17
+ 13.6770 2.0520 27.8160 C 0 0 0 0 0
18
+ 13.4000 1.7130 29.1920 C 0 0 0 0 0
19
+ 12.1030 1.1830 29.5460 C 0 0 0 0 0
20
+ 11.1000 0.9980 28.5230 C 0 0 0 0 0
21
+ 11.3660 1.3330 27.1510 C 0 0 0 0 0
22
+ 12.6510 1.8590 26.7930 C 0 0 0 0 0
23
+ 10.4090 1.1500 26.2080 O 0 0 0 0 0
24
+ 21.1460 5.7590 24.0730 C 0 0 0 0 0
25
+ 22.5510 5.7410 23.9120 C 0 0 0 0 0
26
+ 23.2150 6.8620 23.4240 C 0 0 0 0 0
27
+ 22.4780 8.0230 23.0910 C 0 0 0 0 0
28
+ 21.0780 8.0720 23.2360 C 0 0 0 0 0
29
+ 20.4090 6.9450 23.7270 C 0 0 0 0 0
30
+ 23.3330 9.4870 22.4770 P 0 0 0 0 0
31
+ 24.3630 9.7910 23.5950 O 0 0 0 0 0
32
+ 23.9430 8.9390 21.1580 C 0 0 0 0 0
33
+ 22.3830 10.6100 22.1840 C 0 0 0 0 0
34
+ 15.9510 6.6860 24.2550 C 0 0 0 0 0
35
+ 16.2520 7.1620 22.7930 C 0 0 0 0 0
36
+ 16.2990 8.6980 22.7830 C 0 0 0 0 0
37
+ 16.0220 9.1620 24.2130 C 0 0 0 0 0
38
+ 16.0690 7.9310 25.1540 C 0 0 0 0 0
39
+ 18.3266 0.4346 26.6609 H 0 0 0 0 0
40
+ 20.9576 4.0070 24.7793 H 0 0 0 0 0
41
+ 15.8198 0.7447 26.9839 H 0 0 0 0 0
42
+ 15.1081 1.7136 25.6024 H 0 0 0 0 0
43
+ 14.9670 3.6003 27.0234 H 0 0 0 0 0
44
+ 15.6775 2.6725 28.3660 H 0 0 0 0 0
45
+ 14.1629 1.8557 29.9574 H 0 0 0 0 0
46
+ 11.8823 0.9237 30.5814 H 0 0 0 0 0
47
+ 10.1240 0.5972 28.7966 H 0 0 0 0 0
48
+ 12.8633 2.1156 25.7551 H 0 0 0 0 0
49
+ 10.7485 1.4219 25.3522 H 0 0 0 0 0
50
+ 23.1158 4.8455 24.1712 H 0 0 0 0 0
51
+ 24.2977 6.8459 23.2988 H 0 0 0 0 0
52
+ 20.5247 8.9727 22.9702 H 0 0 0 0 0
53
+ 19.3259 6.9660 23.8476 H 0 0 0 0 0
54
+ 24.6416 9.6700 20.7510 H 0 0 0 0 0
55
+ 24.4690 8.0065 21.3624 H 0 0 0 0 0
56
+ 23.1450 8.7572 20.4381 H 0 0 0 0 0
57
+ 21.8147 10.8474 23.0833 H 0 0 0 0 0
58
+ 22.9465 11.4874 21.8666 H 0 0 0 0 0
59
+ 21.6999 10.3085 21.3900 H 0 0 0 0 0
60
+ 14.9520 6.2660 24.3716 H 0 0 0 0 0
61
+ 15.4729 6.8083 22.1177 H 0 0 0 0 0
62
+ 17.2072 6.7574 22.4582 H 0 0 0 0 0
63
+ 15.5563 9.1024 22.0953 H 0 0 0 0 0
64
+ 17.2725 9.0522 22.4440 H 0 0 0 0 0
65
+ 15.0394 9.6308 24.2660 H 0 0 0 0 0
66
+ 16.7741 9.8896 24.5180 H 0 0 0 0 0
67
+ 16.9972 7.9125 25.7251 H 0 0 0 0 0
68
+ 15.2574 7.9650 25.8808 H 0 0 0 0 0
69
+ 1 2 4 0 0 0
70
+ 1 10 4 0 0 0
71
+ 1 11 1 0 0 0
72
+ 2 3 4 0 0 0
73
+ 3 4 4 0 0 0
74
+ 4 5 4 0 0 0
75
+ 4 10 4 0 0 0
76
+ 5 6 1 0 0 0
77
+ 5 7 4 0 0 0
78
+ 6 20 1 0 0 0
79
+ 7 8 4 0 0 0
80
+ 8 9 4 0 0 0
81
+ 8 30 1 0 0 0
82
+ 9 10 4 0 0 0
83
+ 11 12 1 0 0 0
84
+ 12 13 1 0 0 0
85
+ 13 14 4 0 0 0
86
+ 13 18 4 0 0 0
87
+ 14 15 4 0 0 0
88
+ 15 16 4 0 0 0
89
+ 16 17 4 0 0 0
90
+ 17 18 4 0 0 0
91
+ 17 19 1 0 0 0
92
+ 20 21 4 0 0 0
93
+ 20 25 4 0 0 0
94
+ 21 22 4 0 0 0
95
+ 22 23 4 0 0 0
96
+ 23 24 4 0 0 0
97
+ 23 26 1 0 0 0
98
+ 24 25 4 0 0 0
99
+ 26 27 2 0 0 0
100
+ 26 28 1 0 0 0
101
+ 26 29 1 0 0 0
102
+ 30 31 1 0 0 0
103
+ 30 34 1 0 0 0
104
+ 31 32 1 0 0 0
105
+ 32 33 1 0 0 0
106
+ 33 34 1 0 0 0
107
+ 2 35 1 0 0 0
108
+ 6 36 1 0 0 0
109
+ 11 37 1 0 0 0
110
+ 11 38 1 0 0 0
111
+ 12 39 1 0 0 0
112
+ 12 40 1 0 0 0
113
+ 14 41 1 0 0 0
114
+ 15 42 1 0 0 0
115
+ 16 43 1 0 0 0
116
+ 18 44 1 0 0 0
117
+ 19 45 1 0 0 0
118
+ 21 46 1 0 0 0
119
+ 22 47 1 0 0 0
120
+ 24 48 1 0 0 0
121
+ 25 49 1 0 0 0
122
+ 28 50 1 0 0 0
123
+ 28 51 1 0 0 0
124
+ 28 52 1 0 0 0
125
+ 29 53 1 0 0 0
126
+ 29 54 1 0 0 0
127
+ 29 55 1 0 0 0
128
+ 30 56 1 0 0 0
129
+ 31 57 1 0 0 0
130
+ 31 58 1 0 0 0
131
+ 32 59 1 0 0 0
132
+ 32 60 1 0 0 0
133
+ 33 61 1 0 0 0
134
+ 33 62 1 0 0 0
135
+ 34 63 1 0 0 0
136
+ 34 64 1 0 0 0
137
+ M END
138
+ $$$$
2bdj/2bdj_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2bdj/2bdj_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff