Hugging Face's logo

Datasets:
THU-ATOM
/
PDBbind

Dataset card Files
xet
 Community
linbc20 commited on
Commit
919e942
·
verified ·
1 Parent(s): eabdc1b

Add batch 84

Browse files
This view is limited to 50 files because it contains too many changes.   See raw diff
Files changed (50) hide show
  1. 1b1h/1b1h_ligand.mol2 +156 -0
  2. 1b1h/1b1h_ligand.sdf +148 -0
  3. 1b1h/1b1h_protein_esmfold_aligned_tr_fix.pdb +0 -0
  4. 1b1h/1b1h_protein_processed_fix.pdb +0 -0
  5. 1exw/1exw_ligand.mol2 +121 -0
  6. 1exw/1exw_ligand.sdf +109 -0
  7. 1exw/1exw_protein_esmfold_aligned_tr_fix.pdb +0 -0
  8. 1exw/1exw_protein_processed_fix.pdb +0 -0
  9. 1f7b/1f7b_ligand.mol2 +91 -0
  10. 1f7b/1f7b_ligand.sdf +83 -0
  11. 1f7b/1f7b_protein_esmfold_aligned_tr_fix.pdb +0 -0
  12. 1f7b/1f7b_protein_processed_fix.pdb +0 -0
  13. 1fzq/1fzq_ligand.mol2 +98 -0
  14. 1fzq/1fzq_ligand.sdf +94 -0
  15. 1fzq/1fzq_protein_esmfold_aligned_tr_fix.pdb +0 -0
  16. 1fzq/1fzq_protein_processed_fix.pdb +0 -0
  17. 1h22/1h22_ligand.mol2 +175 -0
  18. 1h22/1h22_ligand.sdf +165 -0
  19. 1h22/1h22_protein_esmfold_aligned_tr_fix.pdb +0 -0
  20. 1h22/1h22_protein_processed_fix.pdb +0 -0
  21. 1kf6/1kf6_ligand.mol2 +95 -0
  22. 1kf6/1kf6_ligand.sdf +85 -0
  23. 1kf6/1kf6_protein_esmfold_aligned_tr_fix.pdb +0 -0
  24. 1kf6/1kf6_protein_processed_fix.pdb +0 -0
  25. 1mq6/1mq6_ligand.mol2 +131 -0
  26. 1mq6/1mq6_ligand.sdf +121 -0
  27. 1mq6/1mq6_protein_esmfold_aligned_tr_fix.pdb +0 -0
  28. 1mq6/1mq6_protein_processed_fix.pdb +0 -0
  29. 1rrw/1rrw_ligand.mol2 +55 -0
  30. 1rrw/1rrw_ligand.sdf +45 -0
  31. 1rrw/1rrw_protein_esmfold_aligned_tr_fix.pdb +0 -0
  32. 1rrw/1rrw_protein_processed_fix.pdb +0 -0
  33. 1vjc/1vjc_ligand.mol2 +104 -0
  34. 1vjc/1vjc_ligand.sdf +102 -0
  35. 1vjc/1vjc_protein_esmfold_aligned_tr_fix.pdb +0 -0
  36. 1vjc/1vjc_protein_processed_fix.pdb +0 -0
  37. 1wur/1wur_ligand.mol2 +104 -0
  38. 1wur/1wur_ligand.sdf +98 -0
  39. 1wur/1wur_protein_fix.pdb +0 -0
  40. 2eum/2eum_ligand.mol2 +269 -0
  41. 2eum/2eum_ligand.sdf +259 -0
  42. 2eum/2eum_protein_esmfold_aligned_tr_fix.pdb +0 -0
  43. 2eum/2eum_protein_processed_fix.pdb +0 -0
  44. 2ovq/2ovq_ligand.mol2 +368 -0
  45. 2ovq/2ovq_ligand.sdf +368 -0
  46. 2ovq/2ovq_protein_esmfold_aligned_tr_fix.pdb +0 -0
  47. 2ovq/2ovq_protein_processed_fix.pdb +0 -0
  48. 2prj/2prj_ligand.mol2 +76 -0
  49. 2prj/2prj_ligand.sdf +66 -0
  50. 2prj/2prj_protein_esmfold_aligned_tr_fix.pdb +0 -0
1b1h/1b1h_ligand.mol2 ADDED
@@ -0,0 +1,156 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:46 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1b1h_ligand
7
+ 70 70 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N 7.1430 17.0090 15.3230 N.4 1 LYS 0.2379
14
+ 2 CA 6.6920 18.3230 14.7300 C.3 1 LYS 0.0650
15
+ 3 C 5.4310 18.7950 15.4310 C.2 1 LYS 0.2267
16
+ 4 O 4.6680 17.9560 15.9050 O.2 1 LYS -0.3907
17
+ 5 CB 6.4710 18.2370 13.2230 C.3 1 LYS 0.0080
18
+ 6 CG 5.5920 17.0480 12.7690 C.3 1 LYS -0.0410
19
+ 7 CD 5.5240 17.0240 11.2350 C.3 1 LYS -0.0123
20
+ 8 CE 6.7940 16.3990 10.6400 C.3 1 LYS -0.0354
21
+ 9 NZ 6.7700 14.9290 11.0090 N.4 1 LYS 0.2185
22
+ 10 N 5.2270 20.1070 15.5120 N.am 1 HPE -0.2609
23
+ 11 CA 4.0650 20.6460 16.2050 C.3 1 HPE 0.1328
24
+ 12 C 2.7840 20.7020 15.3730 C.2 1 HPE 0.2035
25
+ 13 O 2.8060 21.0920 14.2150 O.2 1 HPE -0.3944
26
+ 14 CB 4.3770 22.0850 16.6990 C.3 1 HPE -0.0027
27
+ 15 CG 5.5320 22.0670 17.7200 C.3 1 HPE -0.0149
28
+ 16 CD 5.8860 23.4160 18.2790 C.ar 1 HPE -0.0428
29
+ 17 CE1 6.7170 24.3090 17.6270 C.ar 1 HPE -0.0603
30
+ 18 CE2 5.3850 23.7520 19.5200 C.ar 1 HPE -0.0603
31
+ 19 CZ1 7.0250 25.5460 18.1620 C.ar 1 HPE -0.0686
32
+ 20 CZ2 5.6980 24.9930 20.0610 C.ar 1 HPE -0.0686
33
+ 21 CH 6.5170 25.9060 19.4090 C.ar 1 HPE -0.0687
34
+ 22 N 1.6760 20.3060 16.0000 N.am 1 LYS -0.2695
35
+ 23 CA 0.3820 20.3570 15.3410 C.3 1 LYS 0.0944
36
+ 24 C -0.5820 21.2570 16.1210 C.2 1 LYS 0.0601
37
+ 25 O -1.5620 21.6990 15.4890 O.co2 1 LYS -0.5666
38
+ 26 CB -0.2230 18.9460 15.2170 C.3 1 LYS -0.0177
39
+ 27 CG -1.2690 18.8930 14.1060 C.3 1 LYS -0.0446
40
+ 28 CD -2.0760 17.5960 14.1360 C.3 1 LYS -0.0125
41
+ 29 CE -2.8370 17.4390 12.8060 C.3 1 LYS -0.0354
42
+ 30 NZ -3.5670 18.7110 12.5220 N.4 1 LYS 0.2185
43
+ 31 OXT -0.3170 21.5930 17.2940 O.co2 1 LYS -0.5666
44
+ 32 H1 7.9803 16.6990 14.8551 H 1 LYS 0.2015
45
+ 33 H2 6.4170 16.3199 15.2042 H 1 LYS 0.2015
46
+ 34 H3 7.3328 17.1312 16.3054 H 1 LYS 0.2015
47
+ 35 H4 7.4842 19.0646 14.9100 H 1 LYS 0.1098
48
+ 36 H5 7.4532 18.1431 12.7368 H 1 LYS 0.0346
49
+ 37 H6 5.9862 19.1678 12.8934 H 1 LYS 0.0346
50
+ 38 H7 4.5781 17.1625 13.1800 H 1 LYS 0.0270
51
+ 39 H8 6.0307 16.1069 13.1321 H 1 LYS 0.0270
52
+ 40 H9 5.4212 18.0540 10.8629 H 1 LYS 0.0317
53
+ 41 H10 4.6510 16.4323 10.9224 H 1 LYS 0.0317
54
+ 42 H11 7.6877 16.8814 11.0626 H 1 LYS 0.0813
55
+ 43 H12 6.7971 16.5152 9.5462 H 1 LYS 0.0813
56
+ 44 H13 7.5899 14.4758 10.6369 H 1 LYS 0.1994
57
+ 45 H14 5.9441 14.4991 10.6229 H 1 LYS 0.1994
58
+ 46 H15 6.7602 14.8346 12.0125 H 1 LYS 0.1994
59
+ 47 H16 5.8823 20.7335 15.0901 H 1 HPE 0.1885
60
+ 48 H17 3.8721 20.0034 17.0767 H 1 HPE 0.0801
61
+ 49 H18 3.4796 22.5068 17.1751 H 1 HPE 0.0334
62
+ 50 H19 4.6635 22.7087 15.8394 H 1 HPE 0.0334
63
+ 51 H20 6.4234 21.6552 17.2242 H 1 HPE 0.0428
64
+ 52 H21 5.2424 21.4133 18.5559 H 1 HPE 0.0428
65
+ 53 H22 7.1392 24.0307 16.6682 H 1 HPE 0.0557
66
+ 54 H23 4.7561 23.0576 20.0652 H 1 HPE 0.0557
67
+ 55 H24 7.6591 26.2333 17.6138 H 1 HPE 0.0599
68
+ 56 H25 5.2875 25.2587 21.0285 H 1 HPE 0.0599
69
+ 57 H26 6.7530 26.8655 19.8547 H 1 HPE 0.0559
70
+ 58 H27 1.7365 19.9683 16.9393 H 1 LYS 0.1875
71
+ 59 H28 0.5190 20.7735 14.3322 H 1 LYS 0.0726
72
+ 60 H29 -0.6979 18.6735 16.1710 H 1 LYS 0.0305
73
+ 61 H30 0.5799 18.2294 14.9892 H 1 LYS 0.0305
74
+ 62 H31 -0.7586 18.9705 13.1347 H 1 LYS 0.0269
75
+ 63 H32 -1.9579 19.7419 14.2270 H 1 LYS 0.0269
76
+ 64 H33 -2.7942 17.6293 14.9685 H 1 LYS 0.0317
77
+ 65 H34 -1.3953 16.7428 14.2728 H 1 LYS 0.0317
78
+ 66 H35 -3.5550 16.6095 12.8855 H 1 LYS 0.0813
79
+ 67 H36 -2.1249 17.2311 11.9938 H 1 LYS 0.0813
80
+ 68 H37 -4.0703 18.6227 11.6531 H 1 LYS 0.1994
81
+ 69 H38 -2.9064 19.4691 12.4520 H 1 LYS 0.1994
82
+ 70 H39 -4.2169 18.8995 13.2691 H 1 LYS 0.1994
83
+ @<TRIPOS>BOND
84
+ 1 3 2 1
85
+ 2 2 5 1
86
+ 3 2 1 1
87
+ 4 5 6 1
88
+ 5 6 7 1
89
+ 6 7 8 1
90
+ 7 8 9 1
91
+ 8 3 4 2
92
+ 9 10 11 1
93
+ 10 11 14 1
94
+ 11 11 12 1
95
+ 12 12 13 2
96
+ 13 14 15 1
97
+ 14 15 16 1
98
+ 15 16 18 ar
99
+ 16 16 17 ar
100
+ 17 17 19 ar
101
+ 18 19 21 ar
102
+ 19 20 21 ar
103
+ 20 18 20 ar
104
+ 21 23 24 1
105
+ 22 23 26 1
106
+ 23 22 23 1
107
+ 24 26 27 1
108
+ 25 27 28 1
109
+ 26 28 29 1
110
+ 27 29 30 1
111
+ 28 24 31 ar
112
+ 29 24 25 ar
113
+ 30 12 22 am
114
+ 31 10 3 am
115
+ 32 1 32 1
116
+ 33 1 33 1
117
+ 34 1 34 1
118
+ 35 2 35 1
119
+ 36 5 36 1
120
+ 37 5 37 1
121
+ 38 6 38 1
122
+ 39 6 39 1
123
+ 40 7 40 1
124
+ 41 7 41 1
125
+ 42 8 42 1
126
+ 43 8 43 1
127
+ 44 9 44 1
128
+ 45 9 45 1
129
+ 46 9 46 1
130
+ 47 10 47 1
131
+ 48 11 48 1
132
+ 49 14 49 1
133
+ 50 14 50 1
134
+ 51 15 51 1
135
+ 52 15 52 1
136
+ 53 17 53 1
137
+ 54 18 54 1
138
+ 55 19 55 1
139
+ 56 20 56 1
140
+ 57 21 57 1
141
+ 58 22 58 1
142
+ 59 23 59 1
143
+ 60 26 60 1
144
+ 61 26 61 1
145
+ 62 27 62 1
146
+ 63 27 63 1
147
+ 64 28 64 1
148
+ 65 28 65 1
149
+ 66 29 66 1
150
+ 67 29 67 1
151
+ 68 30 68 1
152
+ 69 30 69 1
153
+ 70 30 70 1
154
+ @<TRIPOS>SUBSTRUCTURE
155
+ 1 LYS 1
156
+
1b1h/1b1h_ligand.sdf ADDED
@@ -0,0 +1,148 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1b1h_ligand
2
+ -I-interpret-
3
+
4
+ 71 71 0 0 0 0 0 0 0 0999 V2000
5
+ 7.1430 17.0090 15.3230 N 0 3 0 0 0
6
+ 6.6920 18.3230 14.7300 C 0 0 0 0 0
7
+ 5.4310 18.7950 15.4310 C 0 0 0 0 0
8
+ 4.6680 17.9560 15.9050 O 0 0 0 0 0
9
+ 6.4710 18.2370 13.2230 C 0 0 0 0 0
10
+ 5.5920 17.0480 12.7690 C 0 0 0 0 0
11
+ 5.5240 17.0240 11.2350 C 0 0 0 0 0
12
+ 6.7940 16.3990 10.6400 C 0 0 0 0 0
13
+ 6.7700 14.9290 11.0090 N 0 3 0 0 0
14
+ 5.2270 20.1070 15.5120 N 0 0 0 0 0
15
+ 4.0650 20.6460 16.2050 C 0 0 0 0 0
16
+ 2.7840 20.7020 15.3730 C 0 0 0 0 0
17
+ 2.8060 21.0920 14.2150 O 0 0 0 0 0
18
+ 4.3770 22.0850 16.6990 C 0 0 0 0 0
19
+ 5.5320 22.0670 17.7200 C 0 0 0 0 0
20
+ 5.8860 23.4160 18.2790 C 0 0 0 0 0
21
+ 6.7170 24.3090 17.6270 C 0 0 0 0 0
22
+ 5.3850 23.7520 19.5200 C 0 0 0 0 0
23
+ 7.0250 25.5460 18.1620 C 0 0 0 0 0
24
+ 5.6980 24.9930 20.0610 C 0 0 0 0 0
25
+ 6.5170 25.9060 19.4090 C 0 0 0 0 0
26
+ 1.6760 20.3060 16.0000 N 0 0 0 0 0
27
+ 0.3820 20.3570 15.3410 C 0 0 0 0 0
28
+ -0.5820 21.2570 16.1210 C 0 0 0 0 0
29
+ -1.5620 21.6990 15.4890 O 0 0 0 0 0
30
+ -0.2230 18.9460 15.2170 C 0 0 0 0 0
31
+ -1.2690 18.8930 14.1060 C 0 0 0 0 0
32
+ -2.0760 17.5960 14.1360 C 0 0 0 0 0
33
+ -2.8370 17.4390 12.8060 C 0 0 0 0 0
34
+ -3.5670 18.7110 12.5220 N 0 3 0 0 0
35
+ -0.3170 21.5930 17.2940 O 0 0 0 0 0
36
+ 7.2762 17.1189 16.3283 H 0 0 0 0 0
37
+ 6.4334 16.2973 15.1487 H 0 0 0 0 0
38
+ 8.0228 16.7266 14.8911 H 0 0 0 0 0
39
+ 7.4901 19.0485 14.8874 H 0 0 0 0 0
40
+ 7.4507 18.1021 12.7646 H 0 0 0 0 0
41
+ 5.9528 19.1483 12.9246 H 0 0 0 0 0
42
+ 4.5875 17.1600 13.1771 H 0 0 0 0 0
43
+ 6.0253 16.1152 13.1297 H 0 0 0 0 0
44
+ 5.4340 18.0479 10.8721 H 0 0 0 0 0
45
+ 4.6641 16.4268 10.9315 H 0 0 0 0 0
46
+ 7.6870 16.8839 11.0344 H 0 0 0 0 0
47
+ 6.8198 16.5275 9.5579 H 0 0 0 0 0
48
+ 7.6000 14.4715 10.6320 H 0 0 0 0 0
49
+ 6.7600 14.8347 12.0246 H 0 0 0 0 0
50
+ 5.9339 14.4951 10.6179 H 0 0 0 0 0
51
+ 5.8954 20.7461 15.0817 H 0 0 0 0 0
52
+ 3.8773 19.9531 17.0252 H 0 0 0 0 0
53
+ 3.4879 22.4957 17.1774 H 0 0 0 0 0
54
+ 4.6685 22.6970 15.8454 H 0 0 0 0 0
55
+ 6.4141 21.6947 17.1991 H 0 0 0 0 0
56
+ 5.2097 21.4480 18.5573 H 0 0 0 0 0
57
+ 7.1416 24.0292 16.6629 H 0 0 0 0 0
58
+ 4.7526 23.0537 20.0682 H 0 0 0 0 0
59
+ 7.6627 26.2371 17.6107 H 0 0 0 0 0
60
+ 5.2852 25.2602 21.0338 H 0 0 0 0 0
61
+ 6.7543 26.8709 19.8572 H 0 0 0 0 0
62
+ 1.7377 19.9616 16.9581 H 0 0 0 0 0
63
+ 0.5307 20.7687 14.3428 H 0 0 0 0 0
64
+ -0.7030 18.6878 16.1610 H 0 0 0 0 0
65
+ 0.5756 18.2435 14.9784 H 0 0 0 0 0
66
+ -0.7506 18.9483 13.1487 H 0 0 0 0 0
67
+ -1.9584 19.7252 14.2487 H 0 0 0 0 0
68
+ -2.7869 17.6276 14.9616 H 0 0 0 0 0
69
+ -1.4023 16.7502 14.2729 H 0 0 0 0 0
70
+ -3.5446 16.6131 12.8784 H 0 0 0 0 0
71
+ -2.1353 17.2257 11.9997 H 0 0 0 0 0
72
+ -4.0759 18.6205 11.6427 H 0 0 0 0 0
73
+ -4.2242 18.9006 13.2786 H 0 0 0 0 0
74
+ -2.8976 19.4773 12.4515 H 0 0 0 0 0
75
+ 0.4753 21.1359 17.5854 H 0 0 0 0 0
76
+ 3 2 1 0 0 0
77
+ 2 5 1 0 0 0
78
+ 2 1 1 0 0 0
79
+ 5 6 1 0 0 0
80
+ 6 7 1 0 0 0
81
+ 7 8 1 0 0 0
82
+ 8 9 1 0 0 0
83
+ 3 4 2 0 0 0
84
+ 10 11 1 0 0 0
85
+ 11 14 1 0 0 0
86
+ 11 12 1 0 0 0
87
+ 12 13 2 0 0 0
88
+ 14 15 1 0 0 0
89
+ 15 16 1 0 0 0
90
+ 16 18 4 0 0 0
91
+ 16 17 4 0 0 0
92
+ 17 19 4 0 0 0
93
+ 19 21 4 0 0 0
94
+ 20 21 4 0 0 0
95
+ 18 20 4 0 0 0
96
+ 23 24 1 0 0 0
97
+ 23 26 1 0 0 0
98
+ 22 23 1 0 0 0
99
+ 26 27 1 0 0 0
100
+ 27 28 1 0 0 0
101
+ 28 29 1 0 0 0
102
+ 29 30 1 0 0 0
103
+ 24 31 1 0 0 0
104
+ 24 25 2 0 0 0
105
+ 12 22 1 0 0 0
106
+ 10 3 1 0 0 0
107
+ 1 32 1 0 0 0
108
+ 1 33 1 0 0 0
109
+ 1 34 1 0 0 0
110
+ 2 35 1 0 0 0
111
+ 5 36 1 0 0 0
112
+ 5 37 1 0 0 0
113
+ 6 38 1 0 0 0
114
+ 6 39 1 0 0 0
115
+ 7 40 1 0 0 0
116
+ 7 41 1 0 0 0
117
+ 8 42 1 0 0 0
118
+ 8 43 1 0 0 0
119
+ 9 44 1 0 0 0
120
+ 9 45 1 0 0 0
121
+ 9 46 1 0 0 0
122
+ 10 47 1 0 0 0
123
+ 11 48 1 0 0 0
124
+ 14 49 1 0 0 0
125
+ 14 50 1 0 0 0
126
+ 15 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
+ 19 55 1 0 0 0
131
+ 20 56 1 0 0 0
132
+ 21 57 1 0 0 0
133
+ 22 58 1 0 0 0
134
+ 23 59 1 0 0 0
135
+ 26 60 1 0 0 0
136
+ 26 61 1 0 0 0
137
+ 27 62 1 0 0 0
138
+ 27 63 1 0 0 0
139
+ 28 64 1 0 0 0
140
+ 28 65 1 0 0 0
141
+ 29 66 1 0 0 0
142
+ 29 67 1 0 0 0
143
+ 30 68 1 0 0 0
144
+ 30 69 1 0 0 0
145
+ 30 70 1 0 0 0
146
+ 31 71 1 0 0 0
147
+ M END
148
+ $$$$
1b1h/1b1h_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1b1h/1b1h_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1exw/1exw_ligand.mol2 ADDED
@@ -0,0 +1,121 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:48 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1exw_ligand
7
+ 53 52 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 42.9280 9.5870 58.8790 C.3 1 HDS 0.0141
14
+ 2 C2 42.4020 8.1950 58.9090 C.3 1 HDS -0.0380
15
+ 3 C3 43.3180 7.4860 59.9130 C.3 1 HDS -0.0517
16
+ 4 C4 42.9660 5.9840 60.0950 C.3 1 HDS -0.0530
17
+ 5 C5 41.6680 5.9380 60.9320 C.3 1 HDS -0.0531
18
+ 6 C6 40.5870 5.1780 60.2490 C.3 1 HDS -0.0531
19
+ 7 C7 40.3280 3.8060 60.9430 C.3 1 HDS -0.0531
20
+ 8 C8 39.2100 3.1460 60.1060 C.3 1 HDS -0.0531
21
+ 9 C9 38.6800 1.8610 60.8410 C.3 1 HDS -0.0531
22
+ 10 C10 37.6330 1.2890 59.9530 C.3 1 HDS -0.0531
23
+ 11 C11 38.0770 0.3380 58.8450 C.3 1 HDS -0.0531
24
+ 12 C12 36.7940 -0.0060 58.1900 C.3 1 HDS -0.0531
25
+ 13 C13 36.3680 -1.4740 58.1560 C.3 1 HDS -0.0531
26
+ 14 C14 34.9320 -1.5630 57.7120 C.3 1 HDS -0.0533
27
+ 15 C15 34.4130 -3.0320 57.6580 C.3 1 HDS -0.0559
28
+ 16 C16 32.9770 -2.9910 57.7820 C.3 1 HDS -0.0653
29
+ 17 S1 42.4510 10.9840 59.0130 S.o2 1 HDS -0.2704
30
+ 18 O1S 41.3870 11.3750 57.7520 O.co2 1 HDS -0.5011
31
+ 19 O2S 41.4500 11.5150 60.4350 O.co2 1 HDS -0.5011
32
+ 20 H1 43.4100 9.6159 57.8907 H 1 HDS 0.0453
33
+ 21 H2 43.6993 9.5448 59.6621 H 1 HDS 0.0453
34
+ 22 H3 42.4712 7.7273 57.9158 H 1 HDS 0.0279
35
+ 23 H4 41.3565 8.1773 59.2506 H 1 HDS 0.0279
36
+ 24 H5 43.2268 7.9885 60.8872 H 1 HDS 0.0266
37
+ 25 H6 44.3558 7.5627 59.5565 H 1 HDS 0.0266
38
+ 26 H7 43.7784 5.4643 60.6242 H 1 HDS 0.0265
39
+ 27 H8 42.8041 5.5099 59.1157 H 1 HDS 0.0265
40
+ 28 H9 41.3219 6.9675 61.1062 H 1 HDS 0.0265
41
+ 29 H10 41.8851 5.4560 61.8966 H 1 HDS 0.0265
42
+ 30 H11 40.8802 5.0003 59.2038 H 1 HDS 0.0265
43
+ 31 H12 39.6614 5.7718 60.2743 H 1 HDS 0.0265
44
+ 32 H13 39.9986 3.9533 61.9821 H 1 HDS 0.0265
45
+ 33 H14 41.2376 3.1876 60.9308 H 1 HDS 0.0265
46
+ 34 H15 39.6099 2.8640 59.1208 H 1 HDS 0.0265
47
+ 35 H16 38.3826 3.8590 59.9755 H 1 HDS 0.0265
48
+ 36 H17 38.2498 2.1282 61.8175 H 1 HDS 0.0265
49
+ 37 H18 39.4965 1.1381 60.9854 H 1 HDS 0.0265
50
+ 38 H19 37.1146 2.1320 59.4727 H 1 HDS 0.0265
51
+ 39 H20 36.9259 0.7398 60.5920 H 1 HDS 0.0265
52
+ 40 H21 38.5647 -0.5565 59.2597 H 1 HDS 0.0265
53
+ 41 H22 38.7614 0.8366 58.1428 H 1 HDS 0.0265
54
+ 42 H23 36.8580 0.3387 57.1474 H 1 HDS 0.0265
55
+ 43 H24 36.0021 0.5508 58.7124 H 1 HDS 0.0265
56
+ 44 H25 36.4700 -1.9100 59.1607 H 1 HDS 0.0265
57
+ 45 H26 37.0061 -2.0260 57.4502 H 1 HDS 0.0265
58
+ 46 H27 34.8452 -1.1213 56.7083 H 1 HDS 0.0265
59
+ 47 H28 34.3087 -0.9946 58.4180 H 1 HDS 0.0265
60
+ 48 H29 34.8447 -3.6132 58.4862 H 1 HDS 0.0263
61
+ 49 H30 34.6938 -3.4942 56.7002 H 1 HDS 0.0263
62
+ 50 H31 32.5766 -4.0150 57.7476 H 1 HDS 0.0230
63
+ 51 H32 32.5540 -2.4040 56.9535 H 1 HDS 0.0230
64
+ 52 H33 32.7048 -2.5229 58.7395 H 1 HDS 0.0230
65
+ 53 H34 43.2732 11.5658 58.9736 H 1 HDS 0.1485
66
+ @<TRIPOS>BOND
67
+ 1 1 2 1
68
+ 2 1 17 1
69
+ 3 2 3 1
70
+ 4 3 4 1
71
+ 5 4 5 1
72
+ 6 5 6 1
73
+ 7 6 7 1
74
+ 8 7 8 1
75
+ 9 8 9 1
76
+ 10 9 10 1
77
+ 11 10 11 1
78
+ 12 11 12 1
79
+ 13 12 13 1
80
+ 14 13 14 1
81
+ 15 14 15 1
82
+ 16 15 16 1
83
+ 17 17 18 ar
84
+ 18 17 19 ar
85
+ 19 1 20 1
86
+ 20 1 21 1
87
+ 21 2 22 1
88
+ 22 2 23 1
89
+ 23 3 24 1
90
+ 24 3 25 1
91
+ 25 4 26 1
92
+ 26 4 27 1
93
+ 27 5 28 1
94
+ 28 5 29 1
95
+ 29 6 30 1
96
+ 30 6 31 1
97
+ 31 7 32 1
98
+ 32 7 33 1
99
+ 33 8 34 1
100
+ 34 8 35 1
101
+ 35 9 36 1
102
+ 36 9 37 1
103
+ 37 10 38 1
104
+ 38 10 39 1
105
+ 39 11 40 1
106
+ 40 11 41 1
107
+ 41 12 42 1
108
+ 42 12 43 1
109
+ 43 13 44 1
110
+ 44 13 45 1
111
+ 45 14 46 1
112
+ 46 14 47 1
113
+ 47 15 48 1
114
+ 48 15 49 1
115
+ 49 16 50 1
116
+ 50 16 51 1
117
+ 51 16 52 1
118
+ 52 17 53 1
119
+ @<TRIPOS>SUBSTRUCTURE
120
+ 1 HDS 1
121
+
1exw/1exw_ligand.sdf ADDED
@@ -0,0 +1,109 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1exw_ligand
2
+ -I-interpret-
3
+
4
+ 52 51 0 0 0 0 0 0 0 0999 V2000
5
+ 42.9280 9.5870 58.8790 C 0 0 0 0 0
6
+ 42.4020 8.1950 58.9090 C 0 0 0 0 0
7
+ 43.3180 7.4860 59.9130 C 0 0 0 0 0
8
+ 42.9660 5.9840 60.0950 C 0 0 0 0 0
9
+ 41.6680 5.9380 60.9320 C 0 0 0 0 0
10
+ 40.5870 5.1780 60.2490 C 0 0 0 0 0
11
+ 40.3280 3.8060 60.9430 C 0 0 0 0 0
12
+ 39.2100 3.1460 60.1060 C 0 0 0 0 0
13
+ 38.6800 1.8610 60.8410 C 0 0 0 0 0
14
+ 37.6330 1.2890 59.9530 C 0 0 0 0 0
15
+ 38.0770 0.3380 58.8450 C 0 0 0 0 0
16
+ 36.7940 -0.0060 58.1900 C 0 0 0 0 0
17
+ 36.3680 -1.4740 58.1560 C 0 0 0 0 0
18
+ 34.9320 -1.5630 57.7120 C 0 0 0 0 0
19
+ 34.4130 -3.0320 57.6580 C 0 0 0 0 0
20
+ 32.9770 -2.9910 57.7820 C 0 0 0 0 0
21
+ 42.4510 10.9840 59.0130 S 0 0 0 0 0
22
+ 41.3870 11.3750 57.7520 O 0 0 0 0 0
23
+ 41.4500 11.5150 60.4350 O 0 0 0 0 0
24
+ 43.1310 9.6236 57.8087 H 0 0 0 0 0
25
+ 43.4609 9.5425 59.8288 H 0 0 0 0 0
26
+ 42.4152 7.7228 57.9267 H 0 0 0 0 0
27
+ 41.3523 8.1519 59.1994 H 0 0 0 0 0
28
+ 43.1964 7.9762 60.8789 H 0 0 0 0 0
29
+ 44.3380 7.5456 59.5333 H 0 0 0 0 0
30
+ 43.7738 5.4511 60.5966 H 0 0 0 0 0
31
+ 42.8269 5.4954 59.1306 H 0 0 0 0 0
32
+ 41.3226 6.9613 61.0795 H 0 0 0 0 0
33
+ 41.8898 5.4392 61.8754 H 0 0 0 0 0
34
+ 40.8927 4.9922 59.2194 H 0 0 0 0 0
35
+ 39.6703 5.7660 60.2930 H 0 0 0 0 0
36
+ 40.0363 3.9273 61.9862 H 0 0 0 0 0
37
+ 41.2275 3.1913 60.9756 H 0 0 0 0 0
38
+ 39.6088 2.8643 59.1315 H 0 0 0 0 0
39
+ 38.3897 3.8527 59.9804 H 0 0 0 0 0
40
+ 38.2766 2.1044 61.8239 H 0 0 0 0 0
41
+ 39.4834 1.1460 61.0184 H 0 0 0 0 0
42
+ 37.1889 2.1428 59.4413 H 0 0 0 0 0
43
+ 36.9927 0.6952 60.6052 H 0 0 0 0 0
44
+ 38.6147 -0.5335 59.2183 H 0 0 0 0 0
45
+ 38.8007 0.7835 58.1624 H 0 0 0 0 0
46
+ 36.9196 0.2802 57.1458 H 0 0 0 0 0
47
+ 36.0279 0.5012 58.7764 H 0 0 0 0 0
48
+ 36.4708 -1.9077 59.1507 H 0 0 0 0 0
49
+ 37.0011 -2.0224 57.4585 H 0 0 0 0 0
50
+ 34.8644 -1.1456 56.7074 H 0 0 0 0 0
51
+ 34.3229 -1.0177 58.4330 H 0 0 0 0 0
52
+ 34.8482 -3.6193 58.4666 H 0 0 0 0 0
53
+ 34.7005 -3.5028 56.7179 H 0 0 0 0 0
54
+ 32.7087 -2.5269 58.7311 H 0 0 0 0 0
55
+ 32.5591 -2.4090 56.9605 H 0 0 0 0 0
56
+ 32.5815 -4.0061 57.7478 H 0 0 0 0 0
57
+ 1 2 1 0 0 0
58
+ 1 17 1 0 0 0
59
+ 2 3 1 0 0 0
60
+ 3 4 1 0 0 0
61
+ 4 5 1 0 0 0
62
+ 5 6 1 0 0 0
63
+ 6 7 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
+ 10 11 1 0 0 0
68
+ 11 12 1 0 0 0
69
+ 12 13 1 0 0 0
70
+ 13 14 1 0 0 0
71
+ 14 15 1 0 0 0
72
+ 15 16 1 0 0 0
73
+ 17 18 4 0 0 0
74
+ 17 19 4 0 0 0
75
+ 1 20 1 0 0 0
76
+ 1 21 1 0 0 0
77
+ 2 22 1 0 0 0
78
+ 2 23 1 0 0 0
79
+ 3 24 1 0 0 0
80
+ 3 25 1 0 0 0
81
+ 4 26 1 0 0 0
82
+ 4 27 1 0 0 0
83
+ 5 28 1 0 0 0
84
+ 5 29 1 0 0 0
85
+ 6 30 1 0 0 0
86
+ 6 31 1 0 0 0
87
+ 7 32 1 0 0 0
88
+ 7 33 1 0 0 0
89
+ 8 34 1 0 0 0
90
+ 8 35 1 0 0 0
91
+ 9 36 1 0 0 0
92
+ 9 37 1 0 0 0
93
+ 10 38 1 0 0 0
94
+ 10 39 1 0 0 0
95
+ 11 40 1 0 0 0
96
+ 11 41 1 0 0 0
97
+ 12 42 1 0 0 0
98
+ 12 43 1 0 0 0
99
+ 13 44 1 0 0 0
100
+ 13 45 1 0 0 0
101
+ 14 46 1 0 0 0
102
+ 14 47 1 0 0 0
103
+ 15 48 1 0 0 0
104
+ 15 49 1 0 0 0
105
+ 16 50 1 0 0 0
106
+ 16 51 1 0 0 0
107
+ 16 52 1 0 0 0
108
+ M END
109
+ $$$$
1exw/1exw_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1exw/1exw_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1f7b/1f7b_ligand.mol2 ADDED
@@ -0,0 +1,91 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:47 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1f7b_ligand
7
+ 38 37 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 7.3730 12.4050 42.4780 C.2 1 NAV 0.0371
14
+ 2 O1A 6.3060 12.0780 43.0440 O.co2 1 NAV -0.5688
15
+ 3 O1B 8.4900 11.9850 42.8520 O.co2 1 NAV -0.5688
16
+ 4 C2 7.3480 13.2280 41.3100 C.3 1 NAV 0.0161
17
+ 5 C3 8.3700 12.7430 40.3130 C.3 1 NAV 0.0350
18
+ 6 C4 8.8450 13.1170 38.9570 C.2 1 NAV 0.1345
19
+ 7 C5 9.8180 12.1300 38.2890 C.3 1 NAV 0.1431
20
+ 8 N2 9.0270 11.0710 37.6200 N.am 1 NAV -0.2643
21
+ 9 C10 9.5450 9.8350 37.2800 C.2 1 NAV 0.1752
22
+ 10 C11 8.7390 8.8900 36.4200 C.3 1 NAV 0.0258
23
+ 11 O10 10.7000 9.4520 37.6560 O.2 1 NAV -0.3972
24
+ 12 O6 11.4610 13.8770 38.0980 O.3 1 NAV -0.3844
25
+ 13 C6 10.7800 12.8590 37.3160 C.3 1 NAV 0.1222
26
+ 14 C7 11.8740 11.8730 36.8110 C.3 1 NAV 0.1133
27
+ 15 O7 12.4860 11.2100 37.9540 O.3 1 NAV -0.3863
28
+ 16 C8 12.8950 12.6480 35.9360 C.3 1 NAV 0.1066
29
+ 17 O8 12.1730 13.5060 35.0050 O.3 1 NAV -0.3869
30
+ 18 C9 13.8360 11.7340 35.1430 C.3 1 NAV 0.0727
31
+ 19 O9 13.0770 11.0730 34.1020 O.3 1 NAV -0.3924
32
+ 20 O4 8.4300 14.1410 38.3730 O.2 1 NAV -0.3889
33
+ 21 H1 7.5783 14.2662 41.5913 H 1 NAV 0.0456
34
+ 22 H2 6.3472 13.1846 40.8556 H 1 NAV 0.0456
35
+ 23 H3 8.0706 11.6943 40.1697 H 1 NAV 0.0513
36
+ 24 H4 9.2994 12.7820 40.9001 H 1 NAV 0.0513
37
+ 25 H5 10.4296 11.6591 39.0727 H 1 NAV 0.0818
38
+ 26 H6 8.0692 11.2598 37.4032 H 1 NAV 0.1884
39
+ 27 H7 9.3107 7.9645 36.2572 H 1 NAV 0.0467
40
+ 28 H8 8.5278 9.3658 35.4510 H 1 NAV 0.0467
41
+ 29 H9 7.7917 8.6516 36.9257 H 1 NAV 0.0467
42
+ 30 H10 12.0649 14.3525 37.5396 H 1 NAV 0.2102
43
+ 31 H11 10.2280 13.2981 36.4719 H 1 NAV 0.0670
44
+ 32 H12 11.3993 11.1045 36.1833 H 1 NAV 0.0648
45
+ 33 H13 12.8807 11.8610 38.5223 H 1 NAV 0.2100
46
+ 34 H14 13.5070 13.2758 36.6003 H 1 NAV 0.0643
47
+ 35 H15 12.7950 13.9822 34.4675 H 1 NAV 0.2100
48
+ 36 H16 14.2741 10.9817 35.8154 H 1 NAV 0.0584
49
+ 37 H17 14.6395 12.3337 34.6905 H 1 NAV 0.0584
50
+ 38 H18 12.6989 11.7256 33.5244 H 1 NAV 0.2095
51
+ @<TRIPOS>BOND
52
+ 1 1 2 ar
53
+ 2 1 3 ar
54
+ 3 1 4 1
55
+ 4 4 5 1
56
+ 5 5 6 1
57
+ 6 6 7 1
58
+ 7 6 20 2
59
+ 8 7 8 1
60
+ 9 7 13 1
61
+ 10 8 9 am
62
+ 11 9 10 1
63
+ 12 9 11 2
64
+ 13 13 12 1
65
+ 14 13 14 1
66
+ 15 14 15 1
67
+ 16 14 16 1
68
+ 17 16 17 1
69
+ 18 16 18 1
70
+ 19 18 19 1
71
+ 20 4 21 1
72
+ 21 4 22 1
73
+ 22 5 23 1
74
+ 23 5 24 1
75
+ 24 7 25 1
76
+ 25 8 26 1
77
+ 26 10 27 1
78
+ 27 10 28 1
79
+ 28 10 29 1
80
+ 29 12 30 1
81
+ 30 13 31 1
82
+ 31 14 32 1
83
+ 32 15 33 1
84
+ 33 16 34 1
85
+ 34 17 35 1
86
+ 35 18 36 1
87
+ 36 18 37 1
88
+ 37 19 38 1
89
+ @<TRIPOS>SUBSTRUCTURE
90
+ 1 NAV 1
91
+
1f7b/1f7b_ligand.sdf ADDED
@@ -0,0 +1,83 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1f7b_ligand
2
+ -I-interpret-
3
+
4
+ 39 38 0 0 0 0 0 0 0 0999 V2000
5
+ 7.3730 12.4050 42.4780 C 0 0 0 0 0
6
+ 6.3060 12.0780 43.0440 O 0 0 0 0 0
7
+ 8.4900 11.9850 42.8520 O 0 0 0 0 0
8
+ 7.3480 13.2280 41.3100 C 0 0 0 0 0
9
+ 8.3700 12.7430 40.3130 C 0 0 0 0 0
10
+ 8.8450 13.1170 38.9570 C 0 0 0 0 0
11
+ 9.8180 12.1300 38.2890 C 0 0 0 0 0
12
+ 9.0270 11.0710 37.6200 N 0 0 0 0 0
13
+ 9.5450 9.8350 37.2800 C 0 0 0 0 0
14
+ 8.7390 8.8900 36.4200 C 0 0 0 0 0
15
+ 10.7000 9.4520 37.6560 O 0 0 0 0 0
16
+ 11.4610 13.8770 38.0980 O 0 0 0 0 0
17
+ 10.7800 12.8590 37.3160 C 0 0 0 0 0
18
+ 11.8740 11.8730 36.8110 C 0 0 0 0 0
19
+ 12.4860 11.2100 37.9540 O 0 0 0 0 0
20
+ 12.8950 12.6480 35.9360 C 0 0 0 0 0
21
+ 12.1730 13.5060 35.0050 O 0 0 0 0 0
22
+ 13.8360 11.7340 35.1430 C 0 0 0 0 0
23
+ 13.0770 11.0730 34.1020 O 0 0 0 0 0
24
+ 8.4300 14.1410 38.3730 O 0 0 0 0 0
25
+ 5.5678 12.5068 42.6050 H 0 0 0 0 0
26
+ 7.5813 14.2550 41.5908 H 0 0 0 0 0
27
+ 6.3569 13.1793 40.8590 H 0 0 0 0 0
28
+ 7.8696 11.8148 40.0370 H 0 0 0 0 0
29
+ 9.2604 13.0460 40.8638 H 0 0 0 0 0
30
+ 10.4553 11.6666 39.0421 H 0 0 0 0 0
31
+ 8.0501 11.2636 37.3989 H 0 0 0 0 0
32
+ 9.2861 8.6812 35.5007 H 0 0 0 0 0
33
+ 8.5708 7.9602 36.9633 H 0 0 0 0 0
34
+ 7.7806 9.3492 36.1777 H 0 0 0 0 0
35
+ 12.0712 14.3575 37.5337 H 0 0 0 0 0
36
+ 10.2258 13.2644 36.4695 H 0 0 0 0 0
37
+ 11.4420 11.0936 36.1833 H 0 0 0 0 0
38
+ 13.1612 10.6012 37.6456 H 0 0 0 0 0
39
+ 13.5151 13.2309 36.6170 H 0 0 0 0 0
40
+ 12.8015 13.9872 34.4618 H 0 0 0 0 0
41
+ 14.2760 10.9907 35.8079 H 0 0 0 0 0
42
+ 14.6365 12.3249 34.6979 H 0 0 0 0 0
43
+ 13.6587 10.4978 33.5996 H 0 0 0 0 0
44
+ 1 2 1 0 0 0
45
+ 1 3 2 0 0 0
46
+ 1 4 1 0 0 0
47
+ 4 5 1 0 0 0
48
+ 5 6 1 0 0 0
49
+ 6 7 1 0 0 0
50
+ 6 20 2 0 0 0
51
+ 7 8 1 0 0 0
52
+ 7 13 1 0 0 0
53
+ 8 9 1 0 0 0
54
+ 9 10 1 0 0 0
55
+ 9 11 2 0 0 0
56
+ 13 12 1 0 0 0
57
+ 13 14 1 0 0 0
58
+ 14 15 1 0 0 0
59
+ 14 16 1 0 0 0
60
+ 16 17 1 0 0 0
61
+ 16 18 1 0 0 0
62
+ 18 19 1 0 0 0
63
+ 2 21 1 0 0 0
64
+ 4 22 1 0 0 0
65
+ 4 23 1 0 0 0
66
+ 5 24 1 0 0 0
67
+ 5 25 1 0 0 0
68
+ 7 26 1 0 0 0
69
+ 8 27 1 0 0 0
70
+ 10 28 1 0 0 0
71
+ 10 29 1 0 0 0
72
+ 10 30 1 0 0 0
73
+ 12 31 1 0 0 0
74
+ 13 32 1 0 0 0
75
+ 14 33 1 0 0 0
76
+ 15 34 1 0 0 0
77
+ 16 35 1 0 0 0
78
+ 17 36 1 0 0 0
79
+ 18 37 1 0 0 0
80
+ 18 38 1 0 0 0
81
+ 19 39 1 0 0 0
82
+ M END
83
+ $$$$
1f7b/1f7b_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1f7b/1f7b_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1fzq/1fzq_ligand.mol2 ADDED
@@ -0,0 +1,98 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:47 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1fzq_ligand
7
+ 40 42 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 PB 17.9210 10.4740 18.3760 P.3 1 GDP 0.2069
14
+ 2 O1B 18.6420 11.2950 17.3510 O.co2 1 GDP -0.5891
15
+ 3 O2B 18.8180 10.1350 19.5810 O.co2 1 GDP -0.5891
16
+ 4 O3B 16.6650 10.9840 19.0750 O.co2 1 GDP -0.5891
17
+ 5 O3A 17.6190 8.9990 17.8500 O.3 1 GDP -0.1548
18
+ 6 PA 17.9250 8.2340 16.5890 P.3 1 GDP 0.3276
19
+ 7 O1A 17.3680 8.8930 15.3360 O.co2 1 GDP -0.5556
20
+ 8 O2A 19.4410 8.1780 16.3700 O.co2 1 GDP -0.5556
21
+ 9 O5 17.2910 6.8880 16.8030 O.3 1 GDP -0.2436
22
+ 10 C5 17.6560 6.0580 17.9000 C.3 1 GDP 0.1132
23
+ 11 C4 17.4270 4.5420 17.5430 C.3 1 GDP 0.1189
24
+ 12 O4 16.0510 4.3050 17.3330 O.3 1 GDP -0.3363
25
+ 13 C3 18.1770 4.0960 16.2600 C.3 1 GDP 0.1150
26
+ 14 O3 18.6110 2.7510 16.5880 O.3 1 GDP -0.3864
27
+ 15 C2 17.0730 4.1220 15.2110 C.3 1 GDP 0.1387
28
+ 16 O2 17.2330 3.2810 14.0550 O.3 1 GDP -0.3836
29
+ 17 C1 15.8380 3.7480 16.0310 C.3 1 GDP 0.1992
30
+ 18 N9 14.6160 4.3720 15.4960 N.pl3 1 GDP -0.2101
31
+ 19 C8 14.3320 5.7010 15.1900 C.2 1 GDP 0.0957
32
+ 20 N7 13.0850 5.8600 14.7230 N.2 1 GDP -0.3235
33
+ 21 C5 12.4980 4.5420 14.7200 C.2 1 GDP 0.0926
34
+ 22 C6 11.1540 3.9440 14.3360 C.2 1 GDP 0.2135
35
+ 23 O6 10.2440 4.6550 13.9110 O.2 1 GDP -0.4091
36
+ 24 N1 10.8920 2.6020 14.4520 N.am 1 GDP -0.1839
37
+ 25 C2 11.8420 1.6750 14.9270 C.2 1 GDP 0.2340
38
+ 26 N2 11.5660 0.3730 15.0290 N.pl3 1 GDP -0.2807
39
+ 27 N3 13.0880 2.2190 15.2850 N.2 1 GDP -0.2765
40
+ 28 C4 13.4210 3.6740 15.1770 C.2 1 GDP 0.1159
41
+ 29 H1 17.0414 6.3212 18.7735 H 1 GDP 0.0648
42
+ 30 H2 18.7181 6.2177 18.1374 H 1 GDP 0.0648
43
+ 31 H3 17.7788 3.9316 18.3878 H 1 GDP 0.0651
44
+ 32 H4 19.0221 4.7443 15.9852 H 1 GDP 0.0648
45
+ 33 H5 19.0882 2.3852 15.8525 H 1 GDP 0.2100
46
+ 34 H6 16.9705 5.1519 14.8384 H 1 GDP 0.0676
47
+ 35 H7 18.0250 3.5281 13.5922 H 1 GDP 0.2101
48
+ 36 H8 15.7208 2.6551 16.0738 H 1 GDP 0.0998
49
+ 37 H9 15.0415 6.5175 15.3157 H 1 GDP 0.1179
50
+ 38 H10 9.9875 2.2669 14.1880 H 1 GDP 0.2515
51
+ 39 H11 12.2818 -0.2792 15.3798 H 1 GDP 0.1897
52
+ 40 H12 10.6372 0.0206 14.7569 H 1 GDP 0.1897
53
+ @<TRIPOS>BOND
54
+ 1 1 2 ar
55
+ 2 1 3 ar
56
+ 3 1 4 ar
57
+ 4 1 5 1
58
+ 5 5 6 1
59
+ 6 6 7 ar
60
+ 7 6 8 ar
61
+ 8 6 9 1
62
+ 9 9 10 1
63
+ 10 10 11 1
64
+ 11 11 12 1
65
+ 12 11 13 1
66
+ 13 12 17 1
67
+ 14 13 14 1
68
+ 15 13 15 1
69
+ 16 15 16 1
70
+ 17 15 17 1
71
+ 18 17 18 1
72
+ 19 18 19 1
73
+ 20 18 28 1
74
+ 21 19 20 2
75
+ 22 20 21 1
76
+ 23 21 22 1
77
+ 24 21 28 2
78
+ 25 22 23 2
79
+ 26 22 24 am
80
+ 27 24 25 1
81
+ 28 25 26 1
82
+ 29 25 27 2
83
+ 30 27 28 1
84
+ 31 10 29 1
85
+ 32 10 30 1
86
+ 33 11 31 1
87
+ 34 13 32 1
88
+ 35 14 33 1
89
+ 36 15 34 1
90
+ 37 16 35 1
91
+ 38 17 36 1
92
+ 39 19 37 1
93
+ 40 24 38 1
94
+ 41 26 39 1
95
+ 42 26 40 1
96
+ @<TRIPOS>SUBSTRUCTURE
97
+ 1 GDP 1
98
+
1fzq/1fzq_ligand.sdf ADDED
@@ -0,0 +1,94 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1fzq_ligand
2
+ -I-interpret-
3
+
4
+ 43 45 0 0 0 0 0 0 0 0999 V2000
5
+ 17.9210 10.4740 18.3760 P 0 0 0 0 0
6
+ 18.6420 11.2950 17.3510 O 0 0 0 0 0
7
+ 18.8180 10.1350 19.5810 O 0 0 0 0 0
8
+ 16.6650 10.9840 19.0750 O 0 0 0 0 0
9
+ 17.6190 8.9990 17.8500 O 0 0 0 0 0
10
+ 17.9250 8.2340 16.5890 P 0 0 0 0 0
11
+ 17.3680 8.8930 15.3360 O 0 0 0 0 0
12
+ 19.4410 8.1780 16.3700 O 0 0 0 0 0
13
+ 17.2910 6.8880 16.8030 O 0 0 0 0 0
14
+ 17.6560 6.0580 17.9000 C 0 0 0 0 0
15
+ 17.4270 4.5420 17.5430 C 0 0 0 0 0
16
+ 16.0510 4.3050 17.3330 O 0 0 0 0 0
17
+ 18.1770 4.0960 16.2600 C 0 0 0 0 0
18
+ 18.6110 2.7510 16.5880 O 0 0 0 0 0
19
+ 17.0730 4.1220 15.2110 C 0 0 0 0 0
20
+ 17.2330 3.2810 14.0550 O 0 0 0 0 0
21
+ 15.8380 3.7480 16.0310 C 0 0 0 0 0
22
+ 14.6160 4.3720 15.4960 N 0 0 0 0 0
23
+ 14.3320 5.7010 15.1900 C 0 0 0 0 0
24
+ 13.0850 5.8600 14.7230 N 0 0 0 0 0
25
+ 12.4980 4.5420 14.7200 C 0 0 0 0 0
26
+ 11.1540 3.9440 14.3360 C 0 0 0 0 0
27
+ 10.2440 4.6550 13.9110 O 0 0 0 0 0
28
+ 10.8920 2.6020 14.4520 N 0 0 0 0 0
29
+ 11.8420 1.6750 14.9270 C 0 0 0 0 0
30
+ 11.5660 0.3730 15.0290 N 0 0 0 0 0
31
+ 13.0880 2.2190 15.2850 N 0 0 0 0 0
32
+ 13.4210 3.6740 15.1770 C 0 0 0 0 0
33
+ 18.3197 9.6102 20.2118 H 0 0 0 0 0
34
+ 16.3517 10.3193 19.6928 H 0 0 0 0 0
35
+ 19.8583 7.7690 17.1317 H 0 0 0 0 0
36
+ 17.0393 6.3166 18.7608 H 0 0 0 0 0
37
+ 18.7108 6.2134 18.1266 H 0 0 0 0 0
38
+ 17.8160 3.9706 18.3858 H 0 0 0 0 0
39
+ 19.0309 4.6807 15.9179 H 0 0 0 0 0
40
+ 19.0932 2.3814 15.8447 H 0 0 0 0 0
41
+ 17.0404 5.0973 14.7254 H 0 0 0 0 0
42
+ 16.4755 3.3884 13.4752 H 0 0 0 0 0
43
+ 15.7083 2.6658 16.0212 H 0 0 0 0 0
44
+ 15.0422 6.5183 15.3158 H 0 0 0 0 0
45
+ 9.9695 2.2602 14.1827 H 0 0 0 0 0
46
+ 12.2740 -0.2725 15.3789 H 0 0 0 0 0
47
+ 10.6471 0.0236 14.7570 H 0 0 0 0 0
48
+ 1 2 2 0 0 0
49
+ 1 3 1 0 0 0
50
+ 1 4 1 0 0 0
51
+ 1 5 1 0 0 0
52
+ 5 6 1 0 0 0
53
+ 6 7 2 0 0 0
54
+ 6 8 1 0 0 0
55
+ 6 9 1 0 0 0
56
+ 9 10 1 0 0 0
57
+ 10 11 1 0 0 0
58
+ 11 12 1 0 0 0
59
+ 11 13 1 0 0 0
60
+ 12 17 1 0 0 0
61
+ 13 14 1 0 0 0
62
+ 13 15 1 0 0 0
63
+ 15 16 1 0 0 0
64
+ 15 17 1 0 0 0
65
+ 17 18 1 0 0 0
66
+ 18 19 4 0 0 0
67
+ 18 28 4 0 0 0
68
+ 19 20 4 0 0 0
69
+ 20 21 4 0 0 0
70
+ 21 22 1 0 0 0
71
+ 21 28 4 0 0 0
72
+ 22 23 2 0 0 0
73
+ 22 24 1 0 0 0
74
+ 24 25 1 0 0 0
75
+ 25 26 1 0 0 0
76
+ 25 27 2 0 0 0
77
+ 27 28 1 0 0 0
78
+ 3 29 1 0 0 0
79
+ 4 30 1 0 0 0
80
+ 8 31 1 0 0 0
81
+ 10 32 1 0 0 0
82
+ 10 33 1 0 0 0
83
+ 11 34 1 0 0 0
84
+ 13 35 1 0 0 0
85
+ 14 36 1 0 0 0
86
+ 15 37 1 0 0 0
87
+ 16 38 1 0 0 0
88
+ 17 39 1 0 0 0
89
+ 19 40 1 0 0 0
90
+ 24 41 1 0 0 0
91
+ 26 42 1 0 0 0
92
+ 26 43 1 0 0 0
93
+ M END
94
+ $$$$
1fzq/1fzq_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1fzq/1fzq_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1h22/1h22_ligand.mol2 ADDED
@@ -0,0 +1,175 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:49 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1h22_ligand
7
+ 78 81 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 4.6110 59.5350 71.3530 C.2 1 E10 0.1811
14
+ 2 N2 3.7670 58.4830 71.6150 N.am 1 E10 -0.2230
15
+ 3 C3 2.7900 58.4320 72.5350 C.2 1 E10 0.0883
16
+ 4 C4 2.5470 59.5350 73.3460 C.2 1 E10 0.0225
17
+ 5 C5 3.4020 60.7310 73.1820 C.2 1 E10 -0.0779
18
+ 6 C6 4.4030 60.7540 72.2300 C.2 1 E10 -0.0278
19
+ 7 O7 5.4310 59.4610 70.4410 O.2 1 E10 -0.4310
20
+ 8 C9 2.0090 57.0990 72.6480 C.3 1 E10 0.0189
21
+ 9 C10 1.4540 59.5250 74.4340 C.3 1 E10 -0.0032
22
+ 10 C13 0.7230 58.1450 74.5910 C.3 1 E10 -0.0041
23
+ 11 C14 0.6170 57.3300 73.2570 C.3 1 E10 -0.0310
24
+ 12 N17 0.4270 60.6230 74.0930 N.4 1 E10 0.2346
25
+ 13 C24 -0.3570 60.4920 72.7930 C.3 1 E10 -0.0329
26
+ 14 C29 0.9910 68.3680 60.8990 C.2 1 E10 0.1811
27
+ 15 N30 2.3790 68.3900 60.9720 N.am 1 E10 -0.2230
28
+ 16 C31 3.1540 68.3130 62.0900 C.2 1 E10 0.0883
29
+ 17 C32 2.5630 68.1880 63.3530 C.2 1 E10 0.0225
30
+ 18 C33 1.0760 68.1260 63.4100 C.2 1 E10 -0.0779
31
+ 19 C34 0.2890 68.2110 62.2470 C.2 1 E10 -0.0278
32
+ 20 O35 0.4230 68.5620 59.8060 O.2 1 E10 -0.4310
33
+ 21 C36 4.6770 68.3630 61.8600 C.3 1 E10 0.0189
34
+ 22 C37 3.4630 68.1010 64.6320 C.3 1 E10 -0.0032
35
+ 23 C38 4.9830 67.9090 64.3050 C.3 1 E10 -0.0041
36
+ 24 C39 5.4440 68.7620 63.1480 C.3 1 E10 -0.0310
37
+ 25 N40 3.1490 66.9030 65.5150 N.4 1 E10 0.2346
38
+ 26 C41 4.1450 66.5400 66.6350 C.3 1 E10 -0.0329
39
+ 27 C63 -0.8540 61.8630 72.3690 C.3 1 E10 -0.0126
40
+ 28 C64 0.2800 62.8330 72.0220 C.3 1 E10 -0.0483
41
+ 29 C65 1.0520 62.4120 70.8010 C.3 1 E10 -0.0529
42
+ 30 C66 1.7930 63.5830 70.1510 C.3 1 E10 -0.0531
43
+ 31 C67 3.2970 63.2790 70.1170 C.3 1 E10 -0.0531
44
+ 32 C68 4.1290 63.8550 68.9560 C.3 1 E10 -0.0529
45
+ 33 C69 4.2940 65.3940 68.9250 C.3 1 E10 -0.0483
46
+ 34 C70 3.3800 66.0170 67.8370 C.3 1 E10 -0.0126
47
+ 35 H1 3.8946 57.6626 71.0577 H 1 E10 0.2526
48
+ 36 H2 3.2410 61.6008 73.8171 H 1 E10 0.0600
49
+ 37 H3 5.0330 61.6343 72.1114 H 1 E10 0.0298
50
+ 38 H4 2.5720 56.4047 73.2891 H 1 E10 0.0511
51
+ 39 H5 1.8954 56.6618 71.6450 H 1 E10 0.0511
52
+ 40 H6 1.9280 59.7657 75.3970 H 1 E10 0.0913
53
+ 41 H7 -0.2945 58.3321 74.9648 H 1 E10 0.0333
54
+ 42 H8 1.2774 57.5402 75.3237 H 1 E10 0.0333
55
+ 43 H9 -0.0020 57.8897 72.5404 H 1 E10 0.0298
56
+ 44 H10 0.1481 56.3569 73.4649 H 1 E10 0.0298
57
+ 45 H11 0.9256 61.4982 74.0551 H 1 E10 0.2022
58
+ 46 H12 -0.2432 60.6504 74.8454 H 1 E10 0.2022
59
+ 47 H13 -1.2150 59.8211 72.9468 H 1 E10 0.0814
60
+ 48 H14 0.2957 60.0789 72.0098 H 1 E10 0.0814
61
+ 49 H15 2.8656 68.4719 60.1022 H 1 E10 0.2526
62
+ 50 H16 0.5859 68.0121 64.3758 H 1 E10 0.0600
63
+ 51 H17 -0.7975 68.1659 62.3062 H 1 E10 0.0298
64
+ 52 H18 4.8939 69.1013 61.0740 H 1 E10 0.0511
65
+ 53 H19 5.0203 67.3698 61.5350 H 1 E10 0.0511
66
+ 54 H20 3.3208 69.0297 65.2041 H 1 E10 0.0913
67
+ 55 H21 5.1580 66.8523 64.0544 H 1 E10 0.0333
68
+ 56 H22 5.5708 68.1769 65.1954 H 1 E10 0.0333
69
+ 57 H23 5.2498 69.8206 63.3751 H 1 E10 0.0298
70
+ 58 H24 6.5225 68.6124 62.9915 H 1 E10 0.0298
71
+ 59 H25 2.2587 67.0803 65.9531 H 1 E10 0.2022
72
+ 60 H26 3.0724 66.0993 64.9115 H 1 E10 0.2022
73
+ 61 H27 4.8370 65.7648 66.2742 H 1 E10 0.0814
74
+ 62 H28 4.7154 67.4351 66.9236 H 1 E10 0.0814
75
+ 63 H29 -1.4420 62.2926 73.1935 H 1 E10 0.0317
76
+ 64 H30 -1.4961 61.7442 71.4838 H 1 E10 0.0317
77
+ 65 H31 0.9722 62.8846 72.8753 H 1 E10 0.0267
78
+ 66 H32 -0.1518 63.8281 71.8393 H 1 E10 0.0267
79
+ 67 H33 0.3507 61.9865 70.0682 H 1 E10 0.0265
80
+ 68 H34 1.7864 61.6468 71.0930 H 1 E10 0.0265
81
+ 69 H35 1.6168 64.4984 70.7350 H 1 E10 0.0265
82
+ 70 H36 1.4243 63.7262 69.1246 H 1 E10 0.0265
83
+ 71 H37 3.4082 62.1851 70.0868 H 1 E10 0.0265
84
+ 72 H38 3.7293 63.6659 71.0516 H 1 E10 0.0265
85
+ 73 H39 3.6464 63.5511 68.0154 H 1 E10 0.0265
86
+ 74 H40 5.1341 63.4117 69.0123 H 1 E10 0.0265
87
+ 75 H41 5.3424 65.6412 68.7019 H 1 E10 0.0267
88
+ 76 H42 4.0208 65.8072 69.9072 H 1 E10 0.0267
89
+ 77 H43 2.8227 66.8523 68.2861 H 1 E10 0.0317
90
+ 78 H44 2.6732 65.2476 67.4928 H 1 E10 0.0317
91
+ @<TRIPOS>BOND
92
+ 1 1 7 2
93
+ 2 1 6 1
94
+ 3 1 2 am
95
+ 4 2 3 am
96
+ 5 3 8 1
97
+ 6 3 4 2
98
+ 7 4 9 1
99
+ 8 4 5 1
100
+ 9 5 6 2
101
+ 10 9 12 1
102
+ 11 9 10 1
103
+ 12 10 11 1
104
+ 13 11 8 1
105
+ 14 12 13 1
106
+ 15 13 27 1
107
+ 16 27 28 1
108
+ 17 28 29 1
109
+ 18 29 30 1
110
+ 19 30 31 1
111
+ 20 31 32 1
112
+ 21 32 33 1
113
+ 22 33 34 1
114
+ 23 34 26 1
115
+ 24 26 25 1
116
+ 25 25 22 1
117
+ 26 22 23 1
118
+ 27 22 17 1
119
+ 28 17 18 1
120
+ 29 17 16 2
121
+ 30 16 21 1
122
+ 31 16 15 am
123
+ 32 15 14 am
124
+ 33 14 20 2
125
+ 34 14 19 1
126
+ 35 19 18 2
127
+ 36 21 24 1
128
+ 37 24 23 1
129
+ 38 2 35 1
130
+ 39 5 36 1
131
+ 40 6 37 1
132
+ 41 8 38 1
133
+ 42 8 39 1
134
+ 43 9 40 1
135
+ 44 10 41 1
136
+ 45 10 42 1
137
+ 46 11 43 1
138
+ 47 11 44 1
139
+ 48 12 45 1
140
+ 49 12 46 1
141
+ 50 13 47 1
142
+ 51 13 48 1
143
+ 52 15 49 1
144
+ 53 18 50 1
145
+ 54 19 51 1
146
+ 55 21 52 1
147
+ 56 21 53 1
148
+ 57 22 54 1
149
+ 58 23 55 1
150
+ 59 23 56 1
151
+ 60 24 57 1
152
+ 61 24 58 1
153
+ 62 25 59 1
154
+ 63 25 60 1
155
+ 64 26 61 1
156
+ 65 26 62 1
157
+ 66 27 63 1
158
+ 67 27 64 1
159
+ 68 28 65 1
160
+ 69 28 66 1
161
+ 70 29 67 1
162
+ 71 29 68 1
163
+ 72 30 69 1
164
+ 73 30 70 1
165
+ 74 31 71 1
166
+ 75 31 72 1
167
+ 76 32 73 1
168
+ 77 32 74 1
169
+ 78 33 75 1
170
+ 79 33 76 1
171
+ 80 34 77 1
172
+ 81 34 78 1
173
+ @<TRIPOS>SUBSTRUCTURE
174
+ 1 E10 1
175
+
1h22/1h22_ligand.sdf ADDED
@@ -0,0 +1,165 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1h22_ligand
2
+ -I-interpret-
3
+
4
+ 78 81 0 0 0 0 0 0 0 0999 V2000
5
+ 4.6110 59.5350 71.3530 C 0 0 0 0 0
6
+ 3.7670 58.4830 71.6150 N 0 0 0 0 0
7
+ 2.7900 58.4320 72.5350 C 0 0 0 0 0
8
+ 2.5470 59.5350 73.3460 C 0 0 0 0 0
9
+ 3.4020 60.7310 73.1820 C 0 0 0 0 0
10
+ 4.4030 60.7540 72.2300 C 0 0 0 0 0
11
+ 5.4310 59.4610 70.4410 O 0 0 0 0 0
12
+ 2.0090 57.0990 72.6480 C 0 0 0 0 0
13
+ 1.4540 59.5250 74.4340 C 0 0 0 0 0
14
+ 0.7230 58.1450 74.5910 C 0 0 0 0 0
15
+ 0.6170 57.3300 73.2570 C 0 0 0 0 0
16
+ 0.4270 60.6230 74.0930 N 0 3 0 0 0
17
+ -0.3570 60.4920 72.7930 C 0 0 0 0 0
18
+ 0.9910 68.3680 60.8990 C 0 0 0 0 0
19
+ 2.3790 68.3900 60.9720 N 0 0 0 0 0
20
+ 3.1540 68.3130 62.0900 C 0 0 0 0 0
21
+ 2.5630 68.1880 63.3530 C 0 0 0 0 0
22
+ 1.0760 68.1260 63.4100 C 0 0 0 0 0
23
+ 0.2890 68.2110 62.2470 C 0 0 0 0 0
24
+ 0.4230 68.5620 59.8060 O 0 0 0 0 0
25
+ 4.6770 68.3630 61.8600 C 0 0 0 0 0
26
+ 3.4630 68.1010 64.6320 C 0 0 0 0 0
27
+ 4.9830 67.9090 64.3050 C 0 0 0 0 0
28
+ 5.4440 68.7620 63.1480 C 0 0 0 0 0
29
+ 3.1490 66.9030 65.5150 N 0 3 0 0 0
30
+ 4.1450 66.5400 66.6350 C 0 0 0 0 0
31
+ -0.8540 61.8630 72.3690 C 0 0 0 0 0
32
+ 0.2800 62.8330 72.0220 C 0 0 0 0 0
33
+ 1.0520 62.4120 70.8010 C 0 0 0 0 0
34
+ 1.7930 63.5830 70.1510 C 0 0 0 0 0
35
+ 3.2970 63.2790 70.1170 C 0 0 0 0 0
36
+ 4.1290 63.8550 68.9560 C 0 0 0 0 0
37
+ 4.2940 65.3940 68.9250 C 0 0 0 0 0
38
+ 3.3800 66.0170 67.8370 C 0 0 0 0 0
39
+ 3.8972 57.6462 71.0465 H 0 0 0 0 0
40
+ 3.2409 61.6016 73.8177 H 0 0 0 0 0
41
+ 5.0336 61.6351 72.1113 H 0 0 0 0 0
42
+ 2.5659 56.4197 73.2933 H 0 0 0 0 0
43
+ 1.8898 56.6765 71.6503 H 0 0 0 0 0
44
+ 1.9435 59.7107 75.3901 H 0 0 0 0 0
45
+ -0.2931 58.3518 74.9271 H 0 0 0 0 0
46
+ 1.3051 57.5468 75.2920 H 0 0 0 0 0
47
+ 0.0115 57.8938 72.5473 H 0 0 0 0 0
48
+ 0.1615 56.3631 73.4706 H 0 0 0 0 0
49
+ 0.9706 61.4805 73.9954 H 0 0 0 0 0
50
+ -0.2713 60.5797 74.8352 H 0 0 0 0 0
51
+ -1.2063 59.8256 72.9437 H 0 0 0 0 0
52
+ 0.2882 60.0807 72.0167 H 0 0 0 0 0
53
+ 2.8754 68.4736 60.0848 H 0 0 0 0 0
54
+ 0.5854 68.0120 64.3766 H 0 0 0 0 0
55
+ -0.7984 68.1658 62.3063 H 0 0 0 0 0
56
+ 4.8825 69.1111 61.0943 H 0 0 0 0 0
57
+ 5.0097 67.3699 61.5580 H 0 0 0 0 0
58
+ 3.2529 69.0498 65.1257 H 0 0 0 0 0
59
+ 5.1368 66.8649 64.0324 H 0 0 0 0 0
60
+ 5.5539 68.2036 65.1855 H 0 0 0 0 0
61
+ 5.2477 69.8102 63.3733 H 0 0 0 0 0
62
+ 6.5121 68.6100 62.9922 H 0 0 0 0 0
63
+ 2.2815 67.1432 65.9947 H 0 0 0 0 0
64
+ 3.1472 66.0995 64.8866 H 0 0 0 0 0
65
+ 4.8318 65.7727 66.2777 H 0 0 0 0 0
66
+ 4.7115 67.4263 66.9207 H 0 0 0 0 0
67
+ -1.4084 62.2876 73.2060 H 0 0 0 0 0
68
+ -1.4631 61.7323 71.4746 H 0 0 0 0 0
69
+ 0.9716 62.8539 72.8642 H 0 0 0 0 0
70
+ -0.1641 63.8072 71.8174 H 0 0 0 0 0
71
+ 0.3444 62.0137 70.0738 H 0 0 0 0 0
72
+ 1.7911 61.6714 71.1065 H 0 0 0 0 0
73
+ 1.6181 64.4903 70.7292 H 0 0 0 0 0
74
+ 1.4275 63.7255 69.1341 H 0 0 0 0 0
75
+ 3.3695 62.1963 70.0135 H 0 0 0 0 0
76
+ 3.7038 63.7381 71.0180 H 0 0 0 0 0
77
+ 3.5981 63.5889 68.0419 H 0 0 0 0 0
78
+ 5.1325 63.4451 69.0702 H 0 0 0 0 0
79
+ 5.3321 65.6342 68.6953 H 0 0 0 0 0
80
+ 4.0142 65.7997 69.8972 H 0 0 0 0 0
81
+ 2.8600 66.8618 68.2887 H 0 0 0 0 0
82
+ 2.7085 65.2343 67.4841 H 0 0 0 0 0
83
+ 1 7 2 0 0 0
84
+ 1 6 1 0 0 0
85
+ 1 2 1 0 0 0
86
+ 2 3 1 0 0 0
87
+ 3 8 1 0 0 0
88
+ 3 4 2 0 0 0
89
+ 4 9 1 0 0 0
90
+ 4 5 1 0 0 0
91
+ 5 6 2 0 0 0
92
+ 9 12 1 0 0 0
93
+ 9 10 1 0 0 0
94
+ 10 11 1 0 0 0
95
+ 11 8 1 0 0 0
96
+ 12 13 1 0 0 0
97
+ 13 27 1 0 0 0
98
+ 27 28 1 0 0 0
99
+ 28 29 1 0 0 0
100
+ 29 30 1 0 0 0
101
+ 30 31 1 0 0 0
102
+ 31 32 1 0 0 0
103
+ 32 33 1 0 0 0
104
+ 33 34 1 0 0 0
105
+ 34 26 1 0 0 0
106
+ 26 25 1 0 0 0
107
+ 25 22 1 0 0 0
108
+ 22 23 1 0 0 0
109
+ 22 17 1 0 0 0
110
+ 17 18 1 0 0 0
111
+ 17 16 2 0 0 0
112
+ 16 21 1 0 0 0
113
+ 16 15 1 0 0 0
114
+ 15 14 1 0 0 0
115
+ 14 20 2 0 0 0
116
+ 14 19 1 0 0 0
117
+ 19 18 2 0 0 0
118
+ 21 24 1 0 0 0
119
+ 24 23 1 0 0 0
120
+ 2 35 1 0 0 0
121
+ 5 36 1 0 0 0
122
+ 6 37 1 0 0 0
123
+ 8 38 1 0 0 0
124
+ 8 39 1 0 0 0
125
+ 9 40 1 0 0 0
126
+ 10 41 1 0 0 0
127
+ 10 42 1 0 0 0
128
+ 11 43 1 0 0 0
129
+ 11 44 1 0 0 0
130
+ 12 45 1 0 0 0
131
+ 12 46 1 0 0 0
132
+ 13 47 1 0 0 0
133
+ 13 48 1 0 0 0
134
+ 15 49 1 0 0 0
135
+ 18 50 1 0 0 0
136
+ 19 51 1 0 0 0
137
+ 21 52 1 0 0 0
138
+ 21 53 1 0 0 0
139
+ 22 54 1 0 0 0
140
+ 23 55 1 0 0 0
141
+ 23 56 1 0 0 0
142
+ 24 57 1 0 0 0
143
+ 24 58 1 0 0 0
144
+ 25 59 1 0 0 0
145
+ 25 60 1 0 0 0
146
+ 26 61 1 0 0 0
147
+ 26 62 1 0 0 0
148
+ 27 63 1 0 0 0
149
+ 27 64 1 0 0 0
150
+ 28 65 1 0 0 0
151
+ 28 66 1 0 0 0
152
+ 29 67 1 0 0 0
153
+ 29 68 1 0 0 0
154
+ 30 69 1 0 0 0
155
+ 30 70 1 0 0 0
156
+ 31 71 1 0 0 0
157
+ 31 72 1 0 0 0
158
+ 32 73 1 0 0 0
159
+ 32 74 1 0 0 0
160
+ 33 75 1 0 0 0
161
+ 33 76 1 0 0 0
162
+ 34 77 1 0 0 0
163
+ 34 78 1 0 0 0
164
+ M END
165
+ $$$$
1h22/1h22_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1h22/1h22_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1kf6/1kf6_ligand.mol2 ADDED
@@ -0,0 +1,95 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:49 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1kf6_ligand
7
+ 39 40 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 25.0950 16.1830 -54.7110 C.2 1 HQO 0.2702
14
+ 2 O1 24.3460 16.5860 -55.6420 O.2 1 HQO -0.2814
15
+ 3 C2 25.9340 17.1060 -54.0530 C.2 1 HQO 0.1655
16
+ 4 C3 26.7890 16.6710 -52.9970 C.2 1 HQO 0.2276
17
+ 5 N1 26.8000 15.3390 -52.6140 N.2 1 HQO -0.0573
18
+ 6 O4 27.5440 14.9840 -51.6990 O.2 1 HQO -0.1563
19
+ 7 C5 25.9890 14.4010 -53.2440 C.ar 1 HQO 0.1385
20
+ 8 C6 26.0070 13.0160 -52.8500 C.ar 1 HQO -0.0172
21
+ 9 C7 25.1750 12.0740 -53.5100 C.ar 1 HQO -0.0464
22
+ 10 C8 24.3120 12.4970 -54.5730 C.ar 1 HQO -0.0479
23
+ 11 C9 24.2760 13.8540 -54.9770 C.ar 1 HQO -0.0313
24
+ 12 C10 25.1060 14.8140 -54.3250 C.ar 1 HQO 0.0945
25
+ 13 C11 27.6270 17.6070 -52.3440 C.3 1 HQO 0.0689
26
+ 14 C12 29.9850 17.7090 -53.2420 C.3 1 HQO -0.0475
27
+ 15 C13 28.5760 18.3220 -53.3330 C.3 1 HQO -0.0207
28
+ 16 C14 30.9470 18.7290 -52.6560 C.3 1 HQO -0.0526
29
+ 17 C15 32.1480 17.9680 -52.1110 C.3 1 HQO -0.0533
30
+ 18 C16 33.3800 18.8790 -52.2700 C.3 1 HQO -0.0559
31
+ 19 C17 34.4870 18.4300 -51.2950 C.3 1 HQO -0.0653
32
+ 20 H1 25.9292 18.1532 -54.3517 H 1 HQO 0.1832
33
+ 21 H2 26.6583 12.6916 -52.0465 H 1 HQO 0.0730
34
+ 22 H3 25.1925 11.0327 -53.2093 H 1 HQO 0.0675
35
+ 23 H4 23.6806 11.7713 -55.0727 H 1 HQO 0.0697
36
+ 24 H5 23.6181 14.1631 -55.7812 H 1 HQO 0.0695
37
+ 25 H6 28.2307 17.0789 -51.5912 H 1 HQO 0.0784
38
+ 26 H7 26.9984 18.3606 -51.8471 H 1 HQO 0.0784
39
+ 27 H8 30.3247 17.4209 -54.2478 H 1 HQO 0.0270
40
+ 28 H9 29.9563 16.8193 -52.5958 H 1 HQO 0.0270
41
+ 29 H10 28.6266 19.3917 -53.0815 H 1 HQO 0.0333
42
+ 30 H11 28.1922 18.2038 -54.3571 H 1 HQO 0.0333
43
+ 31 H12 30.4555 19.2853 -51.8443 H 1 HQO 0.0265
44
+ 32 H13 31.2713 19.4314 -53.4379 H 1 HQO 0.0265
45
+ 33 H14 32.2928 17.0371 -52.6788 H 1 HQO 0.0265
46
+ 34 H15 31.9915 17.7290 -51.0487 H 1 HQO 0.0265
47
+ 35 H16 33.0972 19.9187 -52.0484 H 1 HQO 0.0263
48
+ 36 H17 33.7532 18.8126 -53.3026 H 1 HQO 0.0263
49
+ 37 H18 35.3648 19.0826 -51.4113 H 1 HQO 0.0230
50
+ 38 H19 34.7710 17.3906 -51.5162 H 1 HQO 0.0230
51
+ 39 H20 34.1150 18.4966 -50.2620 H 1 HQO 0.0230
52
+ @<TRIPOS>BOND
53
+ 1 1 2 2
54
+ 2 1 3 1
55
+ 3 1 12 1
56
+ 4 3 4 2
57
+ 5 4 5 1
58
+ 6 4 13 1
59
+ 7 5 6 2
60
+ 8 5 7 1
61
+ 9 7 8 ar
62
+ 10 7 12 ar
63
+ 11 8 9 ar
64
+ 12 9 10 ar
65
+ 13 10 11 ar
66
+ 14 11 12 ar
67
+ 15 13 15 1
68
+ 16 15 14 1
69
+ 17 14 16 1
70
+ 18 16 17 1
71
+ 19 17 18 1
72
+ 20 18 19 1
73
+ 21 3 20 1
74
+ 22 8 21 1
75
+ 23 9 22 1
76
+ 24 10 23 1
77
+ 25 11 24 1
78
+ 26 13 25 1
79
+ 27 13 26 1
80
+ 28 14 27 1
81
+ 29 14 28 1
82
+ 30 15 29 1
83
+ 31 15 30 1
84
+ 32 16 31 1
85
+ 33 16 32 1
86
+ 34 17 33 1
87
+ 35 17 34 1
88
+ 36 18 35 1
89
+ 37 18 36 1
90
+ 38 19 37 1
91
+ 39 19 38 1
92
+ 40 19 39 1
93
+ @<TRIPOS>SUBSTRUCTURE
94
+ 1 HQO 1
95
+
1kf6/1kf6_ligand.sdf ADDED
@@ -0,0 +1,85 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1kf6_ligand
2
+ -I-interpret-
3
+
4
+ 39 40 0 0 0 0 0 0 0 0999 V2000
5
+ 25.0950 16.1830 -54.7110 C 0 0 0 0 0
6
+ 24.3460 16.5860 -55.6420 O 0 0 0 0 0
7
+ 25.9340 17.1060 -54.0530 C 0 0 0 0 0
8
+ 26.7890 16.6710 -52.9970 C 0 0 0 0 0
9
+ 26.8000 15.3390 -52.6140 N 0 3 0 0 0
10
+ 27.5440 14.9840 -51.6990 O 0 0 0 0 0
11
+ 25.9890 14.4010 -53.2440 C 0 0 0 0 0
12
+ 26.0070 13.0160 -52.8500 C 0 0 0 0 0
13
+ 25.1750 12.0740 -53.5100 C 0 0 0 0 0
14
+ 24.3120 12.4970 -54.5730 C 0 0 0 0 0
15
+ 24.2760 13.8540 -54.9770 C 0 0 0 0 0
16
+ 25.1060 14.8140 -54.3250 C 0 0 0 0 0
17
+ 27.6270 17.6070 -52.3440 C 0 0 0 0 0
18
+ 29.9850 17.7090 -53.2420 C 0 0 0 0 0
19
+ 28.5760 18.3220 -53.3330 C 0 0 0 0 0
20
+ 30.9470 18.7290 -52.6560 C 0 0 0 0 0
21
+ 32.1480 17.9680 -52.1110 C 0 0 0 0 0
22
+ 33.3800 18.8790 -52.2700 C 0 0 0 0 0
23
+ 34.4870 18.4300 -51.2950 C 0 0 0 0 0
24
+ 25.9292 18.1542 -54.3519 H 0 0 0 0 0
25
+ 26.6619 12.6898 -52.0420 H 0 0 0 0 0
26
+ 25.1926 11.0269 -53.2077 H 0 0 0 0 0
27
+ 23.6771 11.7673 -55.0755 H 0 0 0 0 0
28
+ 23.6145 14.1648 -55.7857 H 0 0 0 0 0
29
+ 28.2348 17.0706 -51.6153 H 0 0 0 0 0
30
+ 26.9952 18.3599 -51.8727 H 0 0 0 0 0
31
+ 30.3215 17.4244 -54.2389 H 0 0 0 0 0
32
+ 29.9562 16.8279 -52.6010 H 0 0 0 0 0
33
+ 28.6274 19.3811 -53.0803 H 0 0 0 0 0
34
+ 28.1959 18.2011 -54.3474 H 0 0 0 0 0
35
+ 30.4628 19.2956 -51.8607 H 0 0 0 0 0
36
+ 31.2615 19.4388 -53.4211 H 0 0 0 0 0
37
+ 32.2893 17.0350 -52.6566 H 0 0 0 0 0
38
+ 31.9947 17.7116 -51.0627 H 0 0 0 0 0
39
+ 33.0992 19.9087 -52.0487 H 0 0 0 0 0
40
+ 33.7500 18.8113 -53.2930 H 0 0 0 0 0
41
+ 34.1171 18.4964 -50.2718 H 0 0 0 0 0
42
+ 34.7674 17.4000 -51.5152 H 0 0 0 0 0
43
+ 35.3562 19.0773 -51.4112 H 0 0 0 0 0
44
+ 1 2 2 0 0 0
45
+ 1 3 1 0 0 0
46
+ 1 12 1 0 0 0
47
+ 3 4 2 0 0 0
48
+ 4 5 1 0 0 0
49
+ 4 13 1 0 0 0
50
+ 5 6 2 0 0 0
51
+ 5 7 1 0 0 0
52
+ 7 8 4 0 0 0
53
+ 7 12 4 0 0 0
54
+ 8 9 4 0 0 0
55
+ 9 10 4 0 0 0
56
+ 10 11 4 0 0 0
57
+ 11 12 4 0 0 0
58
+ 13 15 1 0 0 0
59
+ 15 14 1 0 0 0
60
+ 14 16 1 0 0 0
61
+ 16 17 1 0 0 0
62
+ 17 18 1 0 0 0
63
+ 18 19 1 0 0 0
64
+ 3 20 1 0 0 0
65
+ 8 21 1 0 0 0
66
+ 9 22 1 0 0 0
67
+ 10 23 1 0 0 0
68
+ 11 24 1 0 0 0
69
+ 13 25 1 0 0 0
70
+ 13 26 1 0 0 0
71
+ 14 27 1 0 0 0
72
+ 14 28 1 0 0 0
73
+ 15 29 1 0 0 0
74
+ 15 30 1 0 0 0
75
+ 16 31 1 0 0 0
76
+ 16 32 1 0 0 0
77
+ 17 33 1 0 0 0
78
+ 17 34 1 0 0 0
79
+ 18 35 1 0 0 0
80
+ 18 36 1 0 0 0
81
+ 19 37 1 0 0 0
82
+ 19 38 1 0 0 0
83
+ 19 39 1 0 0 0
84
+ M END
85
+ $$$$
1kf6/1kf6_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1kf6/1kf6_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1mq6/1mq6_ligand.mol2 ADDED
@@ -0,0 +1,131 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:50 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1mq6_ligand
7
+ 56 59 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 9.4310 7.9030 25.7110 C.ar 1 XLD 0.1387
14
+ 2 N2 10.4040 8.4100 24.8880 N.ar 1 XLD -0.2843
15
+ 3 C3 11.7050 8.3990 25.1880 C.ar 1 XLD 0.0070
16
+ 4 C4 12.1510 7.8490 26.4150 C.ar 1 XLD 0.0509
17
+ 5 CL1 13.8710 7.7160 26.7720 Cl 1 XLD -0.0753
18
+ 6 C5 11.1750 7.3430 27.3140 C.ar 1 XLD -0.0424
19
+ 7 C6 9.8110 7.3660 26.9660 C.ar 1 XLD -0.0126
20
+ 8 N7 8.1080 7.9420 25.3750 N.am 1 XLD -0.2200
21
+ 9 C9 7.5390 7.9590 24.1230 C.2 1 XLD 0.2243
22
+ 10 O10 8.2560 7.9260 23.0860 O.2 1 XLD -0.3800
23
+ 11 C11 6.1020 8.0480 24.0030 C.ar 1 XLD 0.0700
24
+ 12 C12 5.2970 7.3350 23.0220 C.ar 1 XLD 0.1190
25
+ 13 C13 3.8790 7.5100 23.0090 C.ar 1 XLD 0.1193
26
+ 14 C14 3.2710 8.3740 23.9600 C.ar 1 XLD -0.0278
27
+ 15 C15 4.0600 9.0560 24.9140 C.ar 1 XLD 0.0207
28
+ 16 CL2 3.3700 10.0850 26.0560 Cl 1 XLD -0.0863
29
+ 17 C16 5.4410 8.8920 24.9200 C.ar 1 XLD -0.0522
30
+ 18 O17 3.1510 6.8330 22.0760 O.3 1 XLD -0.3260
31
+ 19 C18 1.7460 6.8400 21.8430 C.3 1 XLD 0.0564
32
+ 20 N19 5.9130 6.4890 22.1310 N.am 1 XLD -0.2318
33
+ 21 C20 5.7360 5.1380 22.0240 C.2 1 XLD 0.2353
34
+ 22 O21 4.9370 4.5920 22.8330 O.2 1 XLD -0.3795
35
+ 23 C22 6.4540 4.3020 21.1020 C.2 1 XLD 0.1172
36
+ 24 S23 6.2530 2.5690 21.2060 S.3 1 XLD -0.0367
37
+ 25 C24 7.3700 2.3590 19.9230 C.2 1 XLD -0.0021
38
+ 26 C25 7.9020 3.5270 19.3970 C.2 1 XLD -0.0132
39
+ 27 C26 7.3670 4.6500 20.0680 C.2 1 XLD 0.0543
40
+ 28 CL3 7.8360 6.2330 19.6390 Cl 1 XLD -0.0824
41
+ 29 C28 8.9010 3.6050 18.2840 C.3 1 XLD 0.0636
42
+ 30 N29 9.4140 2.3750 17.5710 N.pl3 1 XLD -0.2458
43
+ 31 C31 10.0110 1.2910 18.4000 C.3 1 XLD 0.0303
44
+ 32 C32 8.5290 1.9040 16.5690 C.2 1 XLD 0.2425
45
+ 33 N33 7.5420 2.6530 16.0240 N.2 1 XLD -0.3579
46
+ 34 C34 6.8300 1.9330 15.0370 C.3 1 XLD -0.0003
47
+ 35 C35 7.5230 0.5510 15.0260 C.3 1 XLD 0.0870
48
+ 36 O36 8.5470 0.6730 16.0150 O.3 1 XLD -0.2571
49
+ 37 H1 12.4233 8.8128 24.4895 H 1 XLD 0.0781
50
+ 38 H2 11.4813 6.9376 28.2716 H 1 XLD 0.0697
51
+ 39 H3 9.0627 6.9787 27.6480 H 1 XLD 0.0598
52
+ 40 H4 7.4669 7.9607 26.1422 H 1 XLD 0.2304
53
+ 41 H5 2.1957 8.5107 23.9535 H 1 XLD 0.0533
54
+ 42 H6 6.0293 9.4308 25.6540 H 1 XLD 0.0541
55
+ 43 H7 1.5103 6.1701 21.0030 H 1 XLD 0.0572
56
+ 44 H8 1.4197 7.8619 21.5996 H 1 XLD 0.0572
57
+ 45 H9 1.2228 6.4934 22.7463 H 1 XLD 0.0572
58
+ 46 H10 6.5598 6.9066 21.4928 H 1 XLD 0.2250
59
+ 47 H11 7.6436 1.3746 19.5461 H 1 XLD 0.0661
60
+ 48 H12 9.7856 4.1086 18.7010 H 1 XLD 0.0651
61
+ 49 H13 8.4478 4.2413 17.5096 H 1 XLD 0.0651
62
+ 50 H14 10.3370 0.4677 17.7474 H 1 XLD 0.0500
63
+ 51 H15 9.2604 0.9188 19.1127 H 1 XLD 0.0500
64
+ 52 H16 10.8766 1.6860 18.9520 H 1 XLD 0.0500
65
+ 53 H17 6.9146 2.4228 14.0557 H 1 XLD 0.0309
66
+ 54 H18 5.7684 1.8380 15.3091 H 1 XLD 0.0309
67
+ 55 H19 7.9566 0.3383 14.0377 H 1 XLD 0.0635
68
+ 56 H20 6.8129 -0.2452 15.2939 H 1 XLD 0.0635
69
+ @<TRIPOS>BOND
70
+ 1 1 2 ar
71
+ 2 1 7 ar
72
+ 3 1 8 1
73
+ 4 2 3 ar
74
+ 5 3 4 ar
75
+ 6 4 5 1
76
+ 7 4 6 ar
77
+ 8 6 7 ar
78
+ 9 8 9 am
79
+ 10 9 10 2
80
+ 11 9 11 1
81
+ 12 11 12 ar
82
+ 13 11 17 ar
83
+ 14 12 13 ar
84
+ 15 12 20 1
85
+ 16 13 14 ar
86
+ 17 13 18 1
87
+ 18 14 15 ar
88
+ 19 15 16 1
89
+ 20 15 17 ar
90
+ 21 18 19 1
91
+ 22 20 21 am
92
+ 23 21 22 2
93
+ 24 21 23 1
94
+ 25 23 24 1
95
+ 26 23 27 2
96
+ 27 24 25 1
97
+ 28 25 26 2
98
+ 29 26 27 1
99
+ 30 26 29 1
100
+ 31 27 28 1
101
+ 32 29 30 1
102
+ 33 30 31 1
103
+ 34 30 32 1
104
+ 35 32 33 2
105
+ 36 32 36 1
106
+ 37 33 34 1
107
+ 38 34 35 1
108
+ 39 35 36 1
109
+ 40 3 37 1
110
+ 41 6 38 1
111
+ 42 7 39 1
112
+ 43 8 40 1
113
+ 44 14 41 1
114
+ 45 17 42 1
115
+ 46 19 43 1
116
+ 47 19 44 1
117
+ 48 19 45 1
118
+ 49 20 46 1
119
+ 50 25 47 1
120
+ 51 29 48 1
121
+ 52 29 49 1
122
+ 53 31 50 1
123
+ 54 31 51 1
124
+ 55 31 52 1
125
+ 56 34 53 1
126
+ 57 34 54 1
127
+ 58 35 55 1
128
+ 59 35 56 1
129
+ @<TRIPOS>SUBSTRUCTURE
130
+ 1 XLD 1
131
+
1mq6/1mq6_ligand.sdf ADDED
@@ -0,0 +1,121 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1mq6_ligand
2
+ -I-interpret-
3
+
4
+ 56 59 0 0 0 0 0 0 0 0999 V2000
5
+ 9.4310 7.9030 25.7110 C 0 0 0 0 0
6
+ 10.4040 8.4100 24.8880 N 0 0 0 0 0
7
+ 11.7050 8.3990 25.1880 C 0 0 0 0 0
8
+ 12.1510 7.8490 26.4150 C 0 0 0 0 0
9
+ 13.8710 7.7160 26.7720 Cl 0 0 0 0 0
10
+ 11.1750 7.3430 27.3140 C 0 0 0 0 0
11
+ 9.8110 7.3660 26.9660 C 0 0 0 0 0
12
+ 8.1080 7.9420 25.3750 N 0 0 0 0 0
13
+ 7.5390 7.9590 24.1230 C 0 0 0 0 0
14
+ 8.2560 7.9260 23.0860 O 0 0 0 0 0
15
+ 6.1020 8.0480 24.0030 C 0 0 0 0 0
16
+ 5.2970 7.3350 23.0220 C 0 0 0 0 0
17
+ 3.8790 7.5100 23.0090 C 0 0 0 0 0
18
+ 3.2710 8.3740 23.9600 C 0 0 0 0 0
19
+ 4.0600 9.0560 24.9140 C 0 0 0 0 0
20
+ 3.3700 10.0850 26.0560 Cl 0 0 0 0 0
21
+ 5.4410 8.8920 24.9200 C 0 0 0 0 0
22
+ 3.1510 6.8330 22.0760 O 0 0 0 0 0
23
+ 1.7460 6.8400 21.8430 C 0 0 0 0 0
24
+ 5.9130 6.4890 22.1310 N 0 0 0 0 0
25
+ 5.7360 5.1380 22.0240 C 0 0 0 0 0
26
+ 4.9370 4.5920 22.8330 O 0 0 0 0 0
27
+ 6.4540 4.3020 21.1020 C 0 0 0 0 0
28
+ 6.2530 2.5690 21.2060 S 0 0 0 0 0
29
+ 7.3700 2.3590 19.9230 C 0 0 0 0 0
30
+ 7.9020 3.5270 19.3970 C 0 0 0 0 0
31
+ 7.3670 4.6500 20.0680 C 0 0 0 0 0
32
+ 7.8360 6.2330 19.6390 Cl 0 0 0 0 0
33
+ 8.9010 3.6050 18.2840 C 0 0 0 0 0
34
+ 9.4140 2.3750 17.5710 N 0 0 0 0 0
35
+ 10.0110 1.2910 18.4000 C 0 0 0 0 0
36
+ 8.5290 1.9040 16.5690 C 0 0 0 0 0
37
+ 7.5420 2.6530 16.0240 N 0 0 0 0 0
38
+ 6.8300 1.9330 15.0370 C 0 0 0 0 0
39
+ 7.5230 0.5510 15.0260 C 0 0 0 0 0
40
+ 8.5470 0.6730 16.0150 O 0 0 0 0 0
41
+ 12.4272 8.8151 24.4856 H 0 0 0 0 0
42
+ 11.4830 6.9354 28.2768 H 0 0 0 0 0
43
+ 9.0585 6.9765 27.6517 H 0 0 0 0 0
44
+ 7.4540 7.9611 26.1575 H 0 0 0 0 0
45
+ 2.1897 8.5114 23.9535 H 0 0 0 0 0
46
+ 6.0325 9.4338 25.6580 H 0 0 0 0 0
47
+ 1.2287 6.4964 22.7388 H 0 0 0 0 0
48
+ 1.4240 7.8531 21.6020 H 0 0 0 0 0
49
+ 1.5137 6.1759 21.0105 H 0 0 0 0 0
50
+ 6.5727 6.9149 21.4801 H 0 0 0 0 0
51
+ 7.6439 1.3737 19.5458 H 0 0 0 0 0
52
+ 9.7906 4.0064 18.7693 H 0 0 0 0 0
53
+ 8.3685 4.1474 17.5028 H 0 0 0 0 0
54
+ 10.8685 1.6837 18.9465 H 0 0 0 0 0
55
+ 9.2663 0.9231 19.1058 H 0 0 0 0 0
56
+ 10.3336 0.4758 17.7523 H 0 0 0 0 0
57
+ 6.8577 2.4214 14.0629 H 0 0 0 0 0
58
+ 5.7649 1.8639 15.2580 H 0 0 0 0 0
59
+ 7.9232 0.2961 14.0447 H 0 0 0 0 0
60
+ 6.8302 -0.2615 15.2451 H 0 0 0 0 0
61
+ 1 2 4 0 0 0
62
+ 1 7 4 0 0 0
63
+ 1 8 1 0 0 0
64
+ 2 3 4 0 0 0
65
+ 3 4 4 0 0 0
66
+ 4 5 1 0 0 0
67
+ 4 6 4 0 0 0
68
+ 6 7 4 0 0 0
69
+ 8 9 1 0 0 0
70
+ 9 10 2 0 0 0
71
+ 9 11 1 0 0 0
72
+ 11 12 4 0 0 0
73
+ 11 17 4 0 0 0
74
+ 12 13 4 0 0 0
75
+ 12 20 1 0 0 0
76
+ 13 14 4 0 0 0
77
+ 13 18 1 0 0 0
78
+ 14 15 4 0 0 0
79
+ 15 16 1 0 0 0
80
+ 15 17 4 0 0 0
81
+ 18 19 1 0 0 0
82
+ 20 21 1 0 0 0
83
+ 21 22 2 0 0 0
84
+ 21 23 1 0 0 0
85
+ 23 24 4 0 0 0
86
+ 23 27 4 0 0 0
87
+ 24 25 4 0 0 0
88
+ 25 26 4 0 0 0
89
+ 26 27 4 0 0 0
90
+ 26 29 1 0 0 0
91
+ 27 28 1 0 0 0
92
+ 29 30 1 0 0 0
93
+ 30 31 1 0 0 0
94
+ 30 32 1 0 0 0
95
+ 32 33 2 0 0 0
96
+ 32 36 1 0 0 0
97
+ 33 34 1 0 0 0
98
+ 34 35 1 0 0 0
99
+ 35 36 1 0 0 0
100
+ 3 37 1 0 0 0
101
+ 6 38 1 0 0 0
102
+ 7 39 1 0 0 0
103
+ 8 40 1 0 0 0
104
+ 14 41 1 0 0 0
105
+ 17 42 1 0 0 0
106
+ 19 43 1 0 0 0
107
+ 19 44 1 0 0 0
108
+ 19 45 1 0 0 0
109
+ 20 46 1 0 0 0
110
+ 25 47 1 0 0 0
111
+ 29 48 1 0 0 0
112
+ 29 49 1 0 0 0
113
+ 31 50 1 0 0 0
114
+ 31 51 1 0 0 0
115
+ 31 52 1 0 0 0
116
+ 34 53 1 0 0 0
117
+ 34 54 1 0 0 0
118
+ 35 55 1 0 0 0
119
+ 35 56 1 0 0 0
120
+ M END
121
+ $$$$
1mq6/1mq6_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1mq6/1mq6_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1rrw/1rrw_ligand.mol2 ADDED
@@ -0,0 +1,55 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:52 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1rrw_ligand
7
+ 19 20 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 51.2670 45.6840 74.4570 C.3 1 9MG 0.0474
14
+ 2 N2 50.0290 46.4900 74.5330 N.pl3 1 9MG -0.2422
15
+ 3 C3 49.6010 47.4500 73.6390 C.2 1 9MG 0.0930
16
+ 4 N4 48.4430 47.9600 74.0280 N.2 1 9MG -0.3236
17
+ 5 C5 48.0550 47.3390 75.2220 C.2 1 9MG 0.0925
18
+ 6 C6 46.9480 47.4370 76.1020 C.2 1 9MG 0.2135
19
+ 7 O7 45.9320 48.3240 75.8400 O.2 1 9MG -0.4091
20
+ 8 N8 46.9150 46.6380 77.2300 N.am 1 9MG -0.1839
21
+ 9 C9 47.9310 45.7480 77.5070 C.2 1 9MG 0.2340
22
+ 10 N10 47.8780 44.9530 78.6640 N.pl3 1 9MG -0.2807
23
+ 11 N11 48.9830 45.6350 76.6720 N.2 1 9MG -0.2765
24
+ 12 C12 49.0770 46.3980 75.5520 C.2 1 9MG 0.1132
25
+ 13 H1 51.8301 45.9612 73.5536 H 1 9MG 0.0579
26
+ 14 H2 51.0072 44.6160 74.4137 H 1 9MG 0.0579
27
+ 15 H3 51.8844 45.8754 75.3470 H 1 9MG 0.0579
28
+ 16 H4 50.1398 47.7463 72.7402 H 1 9MG 0.1178
29
+ 17 H5 46.1391 46.7070 77.8571 H 1 9MG 0.2515
30
+ 18 H6 48.6386 44.2891 78.8680 H 1 9MG 0.1897
31
+ 19 H7 47.0785 45.0340 79.3083 H 1 9MG 0.1897
32
+ @<TRIPOS>BOND
33
+ 1 1 2 1
34
+ 2 2 3 1
35
+ 3 2 12 1
36
+ 4 3 4 2
37
+ 5 4 5 1
38
+ 6 5 6 1
39
+ 7 5 12 2
40
+ 8 6 7 2
41
+ 9 6 8 am
42
+ 10 8 9 am
43
+ 11 9 10 1
44
+ 12 9 11 2
45
+ 13 11 12 1
46
+ 14 1 13 1
47
+ 15 1 14 1
48
+ 16 1 15 1
49
+ 17 3 16 1
50
+ 18 8 17 1
51
+ 19 10 18 1
52
+ 20 10 19 1
53
+ @<TRIPOS>SUBSTRUCTURE
54
+ 1 9MG 1
55
+
1rrw/1rrw_ligand.sdf ADDED
@@ -0,0 +1,45 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1rrw_ligand
2
+ -I-interpret-
3
+
4
+ 19 20 0 0 0 0 0 0 0 0999 V2000
5
+ 51.2670 45.6840 74.4570 C 0 0 0 0 0
6
+ 50.0290 46.4900 74.5330 N 0 0 0 0 0
7
+ 49.6010 47.4500 73.6390 C 0 0 0 0 0
8
+ 48.4430 47.9600 74.0280 N 0 0 0 0 0
9
+ 48.0550 47.3390 75.2220 C 0 0 0 0 0
10
+ 46.9480 47.4370 76.1020 C 0 0 0 0 0
11
+ 45.9320 48.3240 75.8400 O 0 0 0 0 0
12
+ 46.9150 46.6380 77.2300 N 0 0 0 0 0
13
+ 47.9310 45.7480 77.5070 C 0 0 0 0 0
14
+ 47.8780 44.9530 78.6640 N 0 0 0 0 0
15
+ 48.9830 45.6350 76.6720 N 0 0 0 0 0
16
+ 49.0770 46.3980 75.5520 C 0 0 0 0 0
17
+ 51.2620 45.0986 73.5376 H 0 0 0 0 0
18
+ 52.1318 46.3474 74.4622 H 0 0 0 0 0
19
+ 51.3162 45.0141 75.3155 H 0 0 0 0 0
20
+ 50.1403 47.7466 72.7394 H 0 0 0 0 0
21
+ 46.1236 46.7084 77.8697 H 0 0 0 0 0
22
+ 48.6320 44.2966 78.8668 H 0 0 0 0 0
23
+ 47.0856 45.0321 79.3013 H 0 0 0 0 0
24
+ 1 2 1 0 0 0
25
+ 2 3 4 0 0 0
26
+ 2 12 4 0 0 0
27
+ 3 4 4 0 0 0
28
+ 4 5 4 0 0 0
29
+ 5 6 1 0 0 0
30
+ 5 12 4 0 0 0
31
+ 6 7 2 0 0 0
32
+ 6 8 1 0 0 0
33
+ 8 9 1 0 0 0
34
+ 9 10 1 0 0 0
35
+ 9 11 2 0 0 0
36
+ 11 12 1 0 0 0
37
+ 1 13 1 0 0 0
38
+ 1 14 1 0 0 0
39
+ 1 15 1 0 0 0
40
+ 3 16 1 0 0 0
41
+ 8 17 1 0 0 0
42
+ 10 18 1 0 0 0
43
+ 10 19 1 0 0 0
44
+ M END
45
+ $$$$
1rrw/1rrw_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1rrw/1rrw_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1vjc/1vjc_ligand.mol2 ADDED
@@ -0,0 +1,104 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:51 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1vjc_ligand
7
+ 43 45 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 PG 8.8290 -0.7400 23.5190 P.3 1 ATP 0.1879
14
+ 2 O1G 10.2840 -0.6010 23.8230 O.co2 1 ATP -0.6091
15
+ 3 O2G 8.3370 -2.1300 23.4440 O.co2 1 ATP -0.6091
16
+ 4 O3G 7.9700 0.2250 24.2740 O.co2 1 ATP -0.6091
17
+ 5 PB 9.3940 0.8970 21.2100 P.3 1 ATP 0.3553
18
+ 6 O1B 10.8330 0.7800 21.3730 O.co2 1 ATP -0.5652
19
+ 7 O2B 8.8570 0.9830 19.8930 O.co2 1 ATP -0.5652
20
+ 8 O3B 8.7190 -0.3170 21.9830 O.3 1 ATP -0.1546
21
+ 9 PA 9.3240 3.6380 22.4940 P.3 1 ATP 0.3266
22
+ 10 O1A 10.6370 3.6520 23.1500 O.co2 1 ATP -0.5692
23
+ 11 O2A 9.1170 4.4860 21.3390 O.co2 1 ATP -0.5692
24
+ 12 O3A 8.9180 2.1590 22.2050 O.3 1 ATP -0.1171
25
+ 13 O5 8.3250 3.9390 23.5210 O.3 1 ATP -0.2441
26
+ 14 C5 6.9160 3.9860 23.2330 C.3 1 ATP 0.1131
27
+ 15 C4 6.1440 3.7760 24.4910 C.3 1 ATP 0.1189
28
+ 16 O4 6.3980 4.9330 25.3270 O.3 1 ATP -0.3364
29
+ 17 C3 4.6490 3.7630 24.3000 C.3 1 ATP 0.1149
30
+ 18 O3 4.1560 2.4350 24.5440 O.3 1 ATP -0.3864
31
+ 19 C2 4.1160 4.7940 25.2710 C.3 1 ATP 0.1385
32
+ 20 O2 3.0380 4.3380 26.0780 O.3 1 ATP -0.3836
33
+ 21 C1 5.2980 5.0750 26.2160 C.3 1 ATP 0.2010
34
+ 22 N9 5.2580 6.4560 26.7800 N.pl3 1 ATP -0.1919
35
+ 23 C8 5.0370 7.6490 26.1280 C.2 1 ATP 0.1123
36
+ 24 N7 5.0470 8.7000 26.8800 N.2 1 ATP -0.2958
37
+ 25 C5 5.2970 8.1720 28.1320 C.ar 1 ATP 0.1045
38
+ 26 C6 5.4310 8.7700 29.4170 C.ar 1 ATP 0.1298
39
+ 27 N6 5.3130 10.0860 29.5700 N.pl3 1 ATP -0.3152
40
+ 28 N1 5.6810 7.9690 30.4910 N.ar 1 ATP -0.2698
41
+ 29 C2 5.7940 6.6440 30.3180 C.ar 1 ATP 0.0533
42
+ 30 N3 5.6840 5.9510 29.1630 N.ar 1 ATP -0.2714
43
+ 31 C4 5.4310 6.7970 28.0880 C.ar 1 ATP 0.1613
44
+ 32 H1 6.6628 3.1955 22.5112 H 1 ATP 0.0648
45
+ 33 H2 6.6616 4.9674 22.8063 H 1 ATP 0.0648
46
+ 34 H3 6.4708 2.8446 24.9765 H 1 ATP 0.0651
47
+ 35 H4 4.3889 4.0553 23.2719 H 1 ATP 0.0648
48
+ 36 H5 3.2136 2.4214 24.4249 H 1 ATP 0.2100
49
+ 37 H6 3.8097 5.6998 24.7273 H 1 ATP 0.0676
50
+ 38 H7 2.3132 4.0807 25.5204 H 1 ATP 0.2101
51
+ 39 H8 5.3386 4.3433 27.0363 H 1 ATP 0.0996
52
+ 40 H9 4.8658 7.7028 25.0539 H 1 ATP 0.1349
53
+ 41 H10 5.4120 10.5067 30.5049 H 1 ATP 0.1820
54
+ 42 H11 5.1226 10.6844 28.7535 H 1 ATP 0.1820
55
+ 43 H12 5.9973 6.0606 31.2087 H 1 ATP 0.0996
56
+ @<TRIPOS>BOND
57
+ 1 1 2 ar
58
+ 2 1 3 ar
59
+ 3 1 4 ar
60
+ 4 8 1 1
61
+ 5 5 6 ar
62
+ 6 5 7 ar
63
+ 7 5 8 1
64
+ 8 12 5 1
65
+ 9 9 10 ar
66
+ 10 9 11 ar
67
+ 11 9 12 1
68
+ 12 9 13 1
69
+ 13 13 14 1
70
+ 14 14 15 1
71
+ 15 15 16 1
72
+ 16 15 17 1
73
+ 17 16 21 1
74
+ 18 17 18 1
75
+ 19 17 19 1
76
+ 20 19 20 1
77
+ 21 19 21 1
78
+ 22 21 22 1
79
+ 23 22 23 1
80
+ 24 22 31 1
81
+ 25 23 24 2
82
+ 26 24 25 1
83
+ 27 25 26 ar
84
+ 28 25 31 ar
85
+ 29 26 27 1
86
+ 30 26 28 ar
87
+ 31 28 29 ar
88
+ 32 29 30 ar
89
+ 33 30 31 ar
90
+ 34 14 32 1
91
+ 35 14 33 1
92
+ 36 15 34 1
93
+ 37 17 35 1
94
+ 38 18 36 1
95
+ 39 19 37 1
96
+ 40 20 38 1
97
+ 41 21 39 1
98
+ 42 23 40 1
99
+ 43 27 41 1
100
+ 44 27 42 1
101
+ 45 29 43 1
102
+ @<TRIPOS>SUBSTRUCTURE
103
+ 1 ATP 1
104
+
1vjc/1vjc_ligand.sdf ADDED
@@ -0,0 +1,102 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1vjc_ligand
2
+ -I-interpret-
3
+
4
+ 47 49 0 0 0 0 0 0 0 0999 V2000
5
+ 8.8290 -0.7400 23.5190 P 0 0 0 0 0
6
+ 10.2840 -0.6010 23.8230 O 0 0 0 0 0
7
+ 8.3370 -2.1300 23.4440 O 0 0 0 0 0
8
+ 7.9700 0.2250 24.2740 O 0 0 0 0 0
9
+ 9.3940 0.8970 21.2100 P 0 0 0 0 0
10
+ 10.8330 0.7800 21.3730 O 0 0 0 0 0
11
+ 8.8570 0.9830 19.8930 O 0 0 0 0 0
12
+ 8.7190 -0.3170 21.9830 O 0 0 0 0 0
13
+ 9.3240 3.6380 22.4940 P 0 0 0 0 0
14
+ 10.6370 3.6520 23.1500 O 0 0 0 0 0
15
+ 9.1170 4.4860 21.3390 O 0 0 0 0 0
16
+ 8.9180 2.1590 22.2050 O 0 0 0 0 0
17
+ 8.3250 3.9390 23.5210 O 0 0 0 0 0
18
+ 6.9160 3.9860 23.2330 C 0 0 0 0 0
19
+ 6.1440 3.7760 24.4910 C 0 0 0 0 0
20
+ 6.3980 4.9330 25.3270 O 0 0 0 0 0
21
+ 4.6490 3.7630 24.3000 C 0 0 0 0 0
22
+ 4.1560 2.4350 24.5440 O 0 0 0 0 0
23
+ 4.1160 4.7940 25.2710 C 0 0 0 0 0
24
+ 3.0380 4.3380 26.0780 O 0 0 0 0 0
25
+ 5.2980 5.0750 26.2160 C 0 0 0 0 0
26
+ 5.2580 6.4560 26.7800 N 0 0 0 0 0
27
+ 5.0370 7.6490 26.1280 C 0 0 0 0 0
28
+ 5.0470 8.7000 26.8800 N 0 0 0 0 0
29
+ 5.2970 8.1720 28.1320 C 0 0 0 0 0
30
+ 5.4310 8.7700 29.4170 C 0 0 0 0 0
31
+ 5.3130 10.0860 29.5700 N 0 0 0 0 0
32
+ 5.6810 7.9690 30.4910 N 0 0 0 0 0
33
+ 5.7940 6.6440 30.3180 C 0 0 0 0 0
34
+ 5.6840 5.9510 29.1630 N 0 0 0 0 0
35
+ 5.4310 6.7970 28.0880 C 0 0 0 0 0
36
+ 10.5160 0.3301 23.8527 H 0 0 0 0 0
37
+ 8.3790 1.0934 24.2614 H 0 0 0 0 0
38
+ 11.0451 0.7320 22.3080 H 0 0 0 0 0
39
+ 10.6279 3.0462 23.8946 H 0 0 0 0 0
40
+ 6.6651 3.2026 22.5178 H 0 0 0 0 0
41
+ 6.6639 4.9585 22.8102 H 0 0 0 0 0
42
+ 6.4532 2.8135 24.8986 H 0 0 0 0 0
43
+ 4.3292 4.0151 23.2889 H 0 0 0 0 0
44
+ 3.2037 2.4213 24.4236 H 0 0 0 0 0
45
+ 3.7388 5.6480 24.7084 H 0 0 0 0 0
46
+ 2.7572 5.0447 26.6640 H 0 0 0 0 0
47
+ 5.3192 4.4231 27.0893 H 0 0 0 0 0
48
+ 4.8656 7.7029 25.0529 H 0 0 0 0 0
49
+ 5.1244 10.6786 28.7615 H 0 0 0 0 0
50
+ 5.4111 10.5026 30.4959 H 0 0 0 0 0
51
+ 5.9985 6.0574 31.2136 H 0 0 0 0 0
52
+ 1 2 1 0 0 0
53
+ 1 3 2 0 0 0
54
+ 1 4 1 0 0 0
55
+ 8 1 1 0 0 0
56
+ 5 6 1 0 0 0
57
+ 5 7 2 0 0 0
58
+ 5 8 1 0 0 0
59
+ 12 5 1 0 0 0
60
+ 9 10 1 0 0 0
61
+ 9 11 2 0 0 0
62
+ 9 12 1 0 0 0
63
+ 9 13 1 0 0 0
64
+ 13 14 1 0 0 0
65
+ 14 15 1 0 0 0
66
+ 15 16 1 0 0 0
67
+ 15 17 1 0 0 0
68
+ 16 21 1 0 0 0
69
+ 17 18 1 0 0 0
70
+ 17 19 1 0 0 0
71
+ 19 20 1 0 0 0
72
+ 19 21 1 0 0 0
73
+ 21 22 1 0 0 0
74
+ 22 23 4 0 0 0
75
+ 22 31 4 0 0 0
76
+ 23 24 4 0 0 0
77
+ 24 25 4 0 0 0
78
+ 25 26 4 0 0 0
79
+ 25 31 4 0 0 0
80
+ 26 27 1 0 0 0
81
+ 26 28 4 0 0 0
82
+ 28 29 4 0 0 0
83
+ 29 30 4 0 0 0
84
+ 30 31 4 0 0 0
85
+ 2 32 1 0 0 0
86
+ 4 33 1 0 0 0
87
+ 6 34 1 0 0 0
88
+ 10 35 1 0 0 0
89
+ 14 36 1 0 0 0
90
+ 14 37 1 0 0 0
91
+ 15 38 1 0 0 0
92
+ 17 39 1 0 0 0
93
+ 18 40 1 0 0 0
94
+ 19 41 1 0 0 0
95
+ 20 42 1 0 0 0
96
+ 21 43 1 0 0 0
97
+ 23 44 1 0 0 0
98
+ 27 45 1 0 0 0
99
+ 27 46 1 0 0 0
100
+ 29 47 1 0 0 0
101
+ M END
102
+ $$$$
1vjc/1vjc_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1vjc/1vjc_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1wur/1wur_ligand.mol2 ADDED
@@ -0,0 +1,104 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:53 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1wur_ligand
7
+ 43 45 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 PG -29.4920 -16.5820 1.3050 P.3 1 8DG 0.1879
14
+ 2 O1G -30.0130 -16.4570 -0.0940 O.co2 1 8DG -0.6091
15
+ 3 O2G -29.7000 -15.3360 2.1170 O.co2 1 8DG -0.6091
16
+ 4 O3G -28.0020 -16.9300 1.2700 O.co2 1 8DG -0.6091
17
+ 5 O3B -30.3050 -17.7520 2.0430 O.3 1 8DG -0.1546
18
+ 6 PB -30.8640 -19.1470 1.4490 P.3 1 8DG 0.3553
19
+ 7 O1B -29.8390 -19.7860 0.6020 O.co2 1 8DG -0.5652
20
+ 8 O2B -32.1360 -18.9210 0.7370 O.co2 1 8DG -0.5652
21
+ 9 O3A -31.0950 -20.0480 2.7320 O.3 1 8DG -0.1171
22
+ 10 PA -31.4810 -19.7740 4.2770 P.3 1 8DG 0.3266
23
+ 11 O1A -31.7440 -21.0950 4.9210 O.co2 1 8DG -0.5692
24
+ 12 O2A -32.6180 -18.8130 4.3010 O.co2 1 8DG -0.5692
25
+ 13 N9 -24.4970 -19.1760 6.6240 N.am 1 8DG -0.1437
26
+ 14 C8 -23.6830 -19.8610 5.7420 C.2 1 8DG 0.3266
27
+ 15 N7 -22.5150 -20.1650 6.2590 N.2 1 8DG -0.1690
28
+ 16 C5 -22.5720 -19.6500 7.5560 C.2 1 8DG 0.2165
29
+ 17 C6 -21.6120 -19.6510 8.6100 C.2 1 8DG 0.2639
30
+ 18 O6 -20.4700 -20.1130 8.6320 O.2 1 8DG -0.3632
31
+ 19 N1 -22.1030 -19.0170 9.7660 N.am 1 8DG -0.1987
32
+ 20 C2 -23.3630 -18.4550 9.8670 C.cat 1 8DG 0.3306
33
+ 21 N2 -23.6640 -17.8960 11.0490 N.pl3 1 8DG -0.2124
34
+ 22 N3 -24.2450 -18.4430 8.8950 N.2 1 8DG -0.2224
35
+ 23 C4 -23.7910 -19.0530 7.7740 C.2 1 8DG 0.2096
36
+ 24 O8 -24.0760 -20.1240 4.5990 O.2 1 8DG -0.3377
37
+ 25 O5' -30.1360 -19.1120 4.8090 O.3 1 8DG -0.2441
38
+ 26 C5' -28.9220 -19.8530 5.0040 C.3 1 8DG 0.1130
39
+ 27 C4' -27.9910 -19.0090 5.8350 C.3 1 8DG 0.1162
40
+ 28 O4' -26.7640 -19.7050 6.2070 O.3 1 8DG -0.3399
41
+ 29 C3' -27.5130 -17.7110 5.1430 C.3 1 8DG 0.0888
42
+ 30 O3' -28.0300 -16.5740 5.8250 O.3 1 8DG -0.3890
43
+ 31 C2' -26.0140 -17.7980 5.2020 C.3 1 8DG 0.0302
44
+ 32 C1' -25.8490 -18.6540 6.4060 C.3 1 8DG 0.1774
45
+ 33 H1 -21.5034 -18.9696 10.5649 H 1 8DG 0.1941
46
+ 34 H2 -24.5858 -17.4594 11.1924 H 1 8DG 0.4606
47
+ 35 H3 -22.9733 -17.9035 11.8130 H 1 8DG 0.4606
48
+ 36 H4 -28.4584 -20.0730 4.0311 H 1 8DG 0.0648
49
+ 37 H5 -29.1397 -20.7954 5.5280 H 1 8DG 0.0648
50
+ 38 H6 -28.5364 -18.7370 6.7507 H 1 8DG 0.0650
51
+ 39 H7 -27.8491 -17.6822 4.0960 H 1 8DG 0.0622
52
+ 40 H8 -27.7305 -15.7832 5.3921 H 1 8DG 0.2099
53
+ 41 H9 -25.5533 -16.8086 5.3390 H 1 8DG 0.0343
54
+ 42 H10 -25.5976 -18.2750 4.3025 H 1 8DG 0.0343
55
+ 43 H11 -26.1315 -18.0751 7.2976 H 1 8DG 0.0951
56
+ @<TRIPOS>BOND
57
+ 1 1 2 ar
58
+ 2 1 3 ar
59
+ 3 1 4 ar
60
+ 4 5 1 1
61
+ 5 6 5 1
62
+ 6 6 7 ar
63
+ 7 6 8 ar
64
+ 8 9 6 1
65
+ 9 10 9 1
66
+ 10 10 11 ar
67
+ 11 10 12 ar
68
+ 12 25 10 1
69
+ 13 13 14 am
70
+ 14 13 23 1
71
+ 15 32 13 1
72
+ 16 14 15 1
73
+ 17 14 24 2
74
+ 18 16 15 2
75
+ 19 16 17 1
76
+ 20 23 16 1
77
+ 21 17 18 2
78
+ 22 17 19 am
79
+ 23 20 19 ar
80
+ 24 20 21 ar
81
+ 25 22 20 ar
82
+ 26 23 22 2
83
+ 27 26 25 1
84
+ 28 27 26 1
85
+ 29 28 27 1
86
+ 30 27 29 1
87
+ 31 28 32 1
88
+ 32 29 30 1
89
+ 33 29 31 1
90
+ 34 31 32 1
91
+ 35 19 33 1
92
+ 36 21 34 1
93
+ 37 21 35 1
94
+ 38 26 36 1
95
+ 39 26 37 1
96
+ 40 27 38 1
97
+ 41 29 39 1
98
+ 42 30 40 1
99
+ 43 31 41 1
100
+ 44 31 42 1
101
+ 45 32 43 1
102
+ @<TRIPOS>SUBSTRUCTURE
103
+ 1 8DG 1
104
+
1wur/1wur_ligand.sdf ADDED
@@ -0,0 +1,98 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1wur_ligand
2
+ -I-interpret-
3
+
4
+ 45 47 0 0 0 0 0 0 0 0999 V2000
5
+ -29.4920 -16.5820 1.3050 P 0 0 0 0 0
6
+ -30.0130 -16.4570 -0.0940 O 0 0 0 0 0
7
+ -29.7000 -15.3360 2.1170 O 0 0 0 0 0
8
+ -28.0020 -16.9300 1.2700 O 0 0 0 0 0
9
+ -30.3050 -17.7520 2.0430 O 0 0 0 0 0
10
+ -30.8640 -19.1470 1.4490 P 0 0 0 0 0
11
+ -29.8390 -19.7860 0.6020 O 0 0 0 0 0
12
+ -32.1360 -18.9210 0.7370 O 0 0 0 0 0
13
+ -31.0950 -20.0480 2.7320 O 0 0 0 0 0
14
+ -31.4810 -19.7740 4.2770 P 0 0 0 0 0
15
+ -31.7440 -21.0950 4.9210 O 0 0 0 0 0
16
+ -32.6180 -18.8130 4.3010 O 0 0 0 0 0
17
+ -24.4970 -19.1760 6.6240 N 0 0 0 0 0
18
+ -23.6830 -19.8610 5.7420 C 0 0 0 0 0
19
+ -22.5150 -20.1650 6.2590 N 0 0 0 0 0
20
+ -22.5720 -19.6500 7.5560 C 0 0 0 0 0
21
+ -21.6120 -19.6510 8.6100 C 0 0 0 0 0
22
+ -20.4700 -20.1130 8.6320 O 0 0 0 0 0
23
+ -22.1030 -19.0170 9.7660 N 0 0 0 0 0
24
+ -23.3630 -18.4550 9.8670 C 0 0 0 0 0
25
+ -23.6640 -17.8960 11.0490 N 0 0 0 0 0
26
+ -24.2450 -18.4430 8.8950 N 0 0 0 0 0
27
+ -23.7910 -19.0530 7.7740 C 0 0 0 0 0
28
+ -24.0760 -20.1240 4.5990 O 0 0 0 0 0
29
+ -30.1360 -19.1120 4.8090 O 0 0 0 0 0
30
+ -28.9220 -19.8530 5.0040 C 0 0 0 0 0
31
+ -27.9910 -19.0090 5.8350 C 0 0 0 0 0
32
+ -26.7640 -19.7050 6.2070 O 0 0 0 0 0
33
+ -27.5130 -17.7110 5.1430 C 0 0 0 0 0
34
+ -28.0300 -16.5740 5.8250 O 0 0 0 0 0
35
+ -26.0140 -17.7980 5.2020 C 0 0 0 0 0
36
+ -25.8490 -18.6540 6.4060 C 0 0 0 0 0
37
+ -29.3498 -15.4692 3.0009 H 0 0 0 0 0
38
+ -27.6719 -17.0092 2.1680 H 0 0 0 0 0
39
+ -29.0353 -19.9094 1.1123 H 0 0 0 0 0
40
+ -30.9585 -21.6432 4.8566 H 0 0 0 0 0
41
+ -22.9800 -17.9034 11.8056 H 0 0 0 0 0
42
+ -28.4635 -20.0851 4.0427 H 0 0 0 0 0
43
+ -29.1323 -20.7941 5.5121 H 0 0 0 0 0
44
+ -28.6107 -18.7783 6.7015 H 0 0 0 0 0
45
+ -27.8592 -17.6065 4.1147 H 0 0 0 0 0
46
+ -27.7274 -15.7749 5.3875 H 0 0 0 0 0
47
+ -25.5102 -16.8334 5.2642 H 0 0 0 0 0
48
+ -25.5514 -18.1980 4.2997 H 0 0 0 0 0
49
+ -26.0298 -18.0641 7.3045 H 0 0 0 0 0
50
+ 1 2 2 0 0 0
51
+ 1 3 1 0 0 0
52
+ 1 4 1 0 0 0
53
+ 5 1 1 0 0 0
54
+ 6 5 1 0 0 0
55
+ 6 7 1 0 0 0
56
+ 6 8 2 0 0 0
57
+ 9 6 1 0 0 0
58
+ 10 9 1 0 0 0
59
+ 10 11 1 0 0 0
60
+ 10 12 2 0 0 0
61
+ 25 10 1 0 0 0
62
+ 13 14 1 0 0 0
63
+ 13 23 1 0 0 0
64
+ 32 13 1 0 0 0
65
+ 14 15 1 0 0 0
66
+ 14 24 2 0 0 0
67
+ 16 15 2 0 0 0
68
+ 16 17 1 0 0 0
69
+ 23 16 1 0 0 0
70
+ 17 18 2 0 0 0
71
+ 17 19 1 0 0 0
72
+ 20 19 4 0 0 0
73
+ 20 21 2 0 0 0
74
+ 22 20 4 0 0 0
75
+ 23 22 2 0 0 0
76
+ 26 25 1 0 0 0
77
+ 27 26 1 0 0 0
78
+ 28 27 1 0 0 0
79
+ 27 29 1 0 0 0
80
+ 28 32 1 0 0 0
81
+ 29 30 1 0 0 0
82
+ 29 31 1 0 0 0
83
+ 31 32 1 0 0 0
84
+ 3 33 1 0 0 0
85
+ 4 34 1 0 0 0
86
+ 7 35 1 0 0 0
87
+ 11 36 1 0 0 0
88
+ 21 37 1 0 0 0
89
+ 26 38 1 0 0 0
90
+ 26 39 1 0 0 0
91
+ 27 40 1 0 0 0
92
+ 29 41 1 0 0 0
93
+ 30 42 1 0 0 0
94
+ 31 43 1 0 0 0
95
+ 31 44 1 0 0 0
96
+ 32 45 1 0 0 0
97
+ M END
98
+ $$$$
1wur/1wur_protein_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2eum/2eum_ligand.mol2 ADDED
@@ -0,0 +1,269 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:54 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 2eum_ligand
7
+ 126 127 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 25.8640 4.6460 17.4650 C.3 1 LAT 0.1884
14
+ 2 C2 25.2490 5.7780 18.2860 C.3 1 LAT 0.1341
15
+ 3 C3 26.3210 6.8080 18.6700 C.3 1 LAT 0.1141
16
+ 4 C4 27.5250 6.1170 19.3180 C.3 1 LAT 0.1119
17
+ 5 C5 27.9740 4.9940 18.3790 C.3 1 LAT 0.1130
18
+ 6 C6 29.2470 4.2700 18.8030 C.3 1 LAT 0.0730
19
+ 7 O1 24.9230 3.6620 17.0940 O.3 1 LAT -0.3401
20
+ 8 O2 24.2490 6.3890 17.5110 O.3 1 LAT -0.3841
21
+ 9 O3 25.7900 7.8130 19.5120 O.3 1 LAT -0.3864
22
+ 10 O4 27.1970 5.6300 20.6050 O.3 1 LAT -0.3865
23
+ 11 O5 26.9300 4.0550 18.1710 O.3 1 LAT -0.3405
24
+ 12 O6 29.8360 3.7960 17.6030 O.3 1 LAT -0.3924
25
+ 13 C1' 23.0680 0.4620 19.0850 C.3 1 LAT 0.1882
26
+ 14 C2' 22.2710 1.7800 18.9350 C.3 1 LAT 0.1341
27
+ 15 C3' 22.9050 2.8030 17.9950 C.3 1 LAT 0.1144
28
+ 16 C4' 24.4280 2.7250 18.0200 C.3 1 LAT 0.1184
29
+ 17 C5' 24.8770 1.3300 17.5750 C.3 1 LAT 0.1134
30
+ 18 C6' 26.3930 1.1380 17.7220 C.3 1 LAT 0.0730
31
+ 19 O1' 22.2120 -0.6450 18.9530 O.3 1 LAT -0.3429
32
+ 20 O2' 20.9330 1.5440 18.5410 O.3 1 LAT -0.3841
33
+ 21 O3' 22.4600 4.1050 18.3100 O.3 1 LAT -0.3864
34
+ 22 O5' 24.1990 0.2550 18.2350 O.3 1 LAT -0.3405
35
+ 23 O6' 26.7820 0.0230 16.9410 O.3 1 LAT -0.3924
36
+ 24 C1 22.4550 -1.9540 18.8780 C.3 1 SPH 0.0975
37
+ 25 C2 21.4090 -2.8080 19.5940 C.3 1 SPH 0.0367
38
+ 26 N2 20.0710 -2.4560 19.1420 N.4 1 SPH 0.2559
39
+ 27 C3 21.4890 -2.7060 21.1180 C.3 1 SPH 0.1173
40
+ 28 O3 22.7740 -3.1820 21.5490 O.3 1 SPH -0.3772
41
+ 29 C4 20.3670 -3.4920 21.8030 C.2 1 SPH -0.0651
42
+ 30 C5 19.6240 -2.9360 22.7680 C.2 1 SPH -0.0961
43
+ 31 C6 18.6120 -3.7680 23.5650 C.3 1 SPH -0.0364
44
+ 32 C7 19.1370 -4.2180 24.9380 C.3 1 SPH -0.0464
45
+ 33 C8 19.9870 -5.4950 24.8630 C.3 1 SPH -0.0515
46
+ 34 C9 21.2270 -5.4280 25.7440 C.3 1 SPH -0.0529
47
+ 35 C10 21.1970 -6.5340 26.7970 C.3 1 SPH -0.0531
48
+ 36 C11 21.9660 -6.1340 28.0510 C.3 1 SPH -0.0531
49
+ 37 C12 21.4340 -6.8580 29.2820 C.3 1 SPH -0.0531
50
+ 38 C13 21.8150 -6.1620 30.5900 C.3 1 SPH -0.0531
51
+ 39 C14 22.9020 -6.9260 31.3480 C.3 1 SPH -0.0531
52
+ 40 C15 22.3400 -7.8550 32.4240 C.3 1 SPH -0.0531
53
+ 41 C16 21.8090 -7.1110 33.6480 C.3 1 SPH -0.0533
54
+ 42 C17 21.6820 -8.0150 34.8730 C.3 1 SPH -0.0559
55
+ 43 C18 21.5260 -7.1820 36.1290 C.3 1 SPH -0.0653
56
+ 44 C1 19.0360 -2.5980 18.4380 C.3 1 OCA 0.0809
57
+ 45 C2 17.5450 -2.3030 18.3650 C.3 1 OCA 0.0166
58
+ 46 C3 16.8930 -2.5890 19.7090 C.3 1 OCA -0.0455
59
+ 47 C4 15.3880 -2.3970 19.6010 C.3 1 OCA -0.0528
60
+ 48 C5 14.6580 -3.5830 20.2090 C.3 1 OCA -0.0531
61
+ 49 C6 13.2750 -3.7200 19.5940 C.3 1 OCA -0.0533
62
+ 50 C7 12.6240 -4.9830 20.1380 C.3 1 OCA -0.0559
63
+ 51 C8 11.3670 -4.6310 20.9080 C.3 1 OCA -0.0653
64
+ 52 O1 19.2560 -4.0090 18.5970 O.3 1 OCA -0.3531
65
+ 53 H1 26.2672 5.0863 16.5411 H 1 LAT 0.0938
66
+ 54 H2 24.8028 5.3649 19.2026 H 1 LAT 0.0671
67
+ 55 H3 26.6680 7.2942 17.7463 H 1 LAT 0.0648
68
+ 56 H4 28.3442 6.8435 19.4228 H 1 LAT 0.0647
69
+ 57 H5 28.1891 5.4670 17.4095 H 1 LAT 0.0647
70
+ 58 H6 29.0061 3.4293 19.4702 H 1 LAT 0.0584
71
+ 59 H7 29.9291 4.9628 19.3175 H 1 LAT 0.0584
72
+ 60 H8 24.6365 6.7463 16.7206 H 1 LAT 0.2101
73
+ 61 H9 26.4579 8.4665 19.6833 H 1 LAT 0.2100
74
+ 62 H10 26.9242 6.3540 21.1563 H 1 LAT 0.2100
75
+ 63 H11 30.6397 3.3326 17.8076 H 1 LAT 0.2095
76
+ 64 H12 23.4559 0.4641 20.1143 H 1 LAT 0.0937
77
+ 65 H13 22.2428 2.2402 19.9337 H 1 LAT 0.0671
78
+ 66 H14 22.5748 2.5700 16.9719 H 1 LAT 0.0648
79
+ 67 H15 24.8053 2.9424 19.0301 H 1 LAT 0.0651
80
+ 68 H16 24.6371 1.2523 16.5043 H 1 LAT 0.0647
81
+ 69 H17 26.6436 0.9572 18.7777 H 1 LAT 0.0584
82
+ 70 H18 26.9171 2.0387 17.3698 H 1 LAT 0.0584
83
+ 71 H19 20.5393 0.9075 19.1262 H 1 LAT 0.2101
84
+ 72 H20 21.5106 4.1279 18.2879 H 1 LAT 0.2100
85
+ 73 H21 26.5615 0.1829 16.0309 H 1 LAT 0.2095
86
+ 74 H22 23.4372 -2.1528 19.3317 H 1 LAT 0.0620
87
+ 75 H23 22.4754 -2.2446 17.8173 H 1 LAT 0.0620
88
+ 76 H24 21.5968 -3.8571 19.3216 H 1 LAT 0.0921
89
+ 77 H25 20.2665 -1.4991 18.8925 H 1 LAT 0.2047
90
+ 78 H26 19.6192 -2.4829 20.0427 H 1 LAT 0.2047
91
+ 79 H27 21.3898 -1.6481 21.4026 H 1 LAT 0.0776
92
+ 80 H28 22.8316 -3.1218 22.4953 H 1 LAT 0.2129
93
+ 81 H29 20.1705 -4.5195 21.5003 H 1 LAT 0.0477
94
+ 82 H30 19.7401 -1.8763 22.9904 H 1 LAT 0.0451
95
+ 83 H31 18.3580 -4.6633 22.9785 H 1 LAT 0.0388
96
+ 84 H32 17.7072 -3.1619 23.7195 H 1 LAT 0.0388
97
+ 85 H33 18.2774 -4.4067 25.5979 H 1 LAT 0.0285
98
+ 86 H34 19.7531 -3.4105 25.3602 H 1 LAT 0.0285
99
+ 87 H35 20.3038 -5.6462 23.8205 H 1 LAT 0.0267
100
+ 88 H36 19.3712 -6.3472 25.1864 H 1 LAT 0.0267
101
+ 89 H37 21.2610 -4.4504 26.2471 H 1 LAT 0.0265
102
+ 90 H38 22.1229 -5.5493 25.1175 H 1 LAT 0.0265
103
+ 91 H39 21.6510 -7.4423 26.3741 H 1 LAT 0.0265
104
+ 92 H40 20.1513 -6.7395 27.0696 H 1 LAT 0.0265
105
+ 93 H41 21.8654 -5.0491 28.2022 H 1 LAT 0.0265
106
+ 94 H42 23.0277 -6.3886 27.9167 H 1 LAT 0.0265
107
+ 95 H43 21.8446 -7.8784 29.2944 H 1 LAT 0.0265
108
+ 96 H44 20.3370 -6.9049 29.2155 H 1 LAT 0.0265
109
+ 97 H45 20.9215 -6.0893 31.2274 H 1 LAT 0.0265
110
+ 98 H46 22.1849 -5.1518 30.3605 H 1 LAT 0.0265
111
+ 99 H47 23.5717 -6.1978 31.8288 H 1 LAT 0.0265
112
+ 100 H48 23.4733 -7.5297 30.6275 H 1 LAT 0.0265
113
+ 101 H49 23.1399 -8.5363 32.7495 H 1 LAT 0.0265
114
+ 102 H50 21.5169 -8.4387 31.9861 H 1 LAT 0.0265
115
+ 103 H51 20.8170 -6.7005 33.4083 H 1 LAT 0.0265
116
+ 104 H52 22.4985 -6.2880 33.8871 H 1 LAT 0.0265
117
+ 105 H53 22.5852 -8.6367 34.9601 H 1 LAT 0.0263
118
+ 106 H54 20.8008 -8.6629 34.7558 H 1 LAT 0.0263
119
+ 107 H55 21.4359 -7.8466 37.0009 H 1 LAT 0.0230
120
+ 108 H56 20.6222 -6.5604 36.0469 H 1 LAT 0.0230
121
+ 109 H57 22.4066 -6.5343 36.2512 H 1 LAT 0.0230
122
+ 110 H58 19.3472 -2.2498 17.4421 H 1 LAT 0.1184
123
+ 111 H59 17.0850 -2.9387 17.5941 H 1 LAT 0.0346
124
+ 112 H60 17.3951 -1.2447 18.1051 H 1 LAT 0.0346
125
+ 113 H61 17.2961 -1.8991 20.4650 H 1 LAT 0.0268
126
+ 114 H62 17.1087 -3.6258 20.0066 H 1 LAT 0.0268
127
+ 115 H63 15.1095 -2.3046 18.5409 H 1 LAT 0.0265
128
+ 116 H64 15.1001 -1.4806 20.1370 H 1 LAT 0.0265
129
+ 117 H65 14.5596 -3.4317 21.2941 H 1 LAT 0.0265
130
+ 118 H66 15.2333 -4.5008 20.0174 H 1 LAT 0.0265
131
+ 119 H67 13.3615 -3.7897 18.4996 H 1 LAT 0.0265
132
+ 120 H68 12.6636 -2.8447 19.8585 H 1 LAT 0.0265
133
+ 121 H69 13.3294 -5.4962 20.8081 H 1 LAT 0.0263
134
+ 122 H70 12.3637 -5.6476 19.3010 H 1 LAT 0.0263
135
+ 123 H71 10.9052 -5.5508 21.2963 H 1 LAT 0.0230
136
+ 124 H72 10.6589 -4.1191 20.2398 H 1 LAT 0.0230
137
+ 125 H73 11.6245 -3.9677 21.7469 H 1 LAT 0.0230
138
+ 126 H74 18.5765 -4.4881 18.1373 H 1 LAT 0.2154
139
+ @<TRIPOS>BOND
140
+ 1 1 2 1
141
+ 2 7 1 1
142
+ 3 1 11 1
143
+ 4 2 3 1
144
+ 5 2 8 1
145
+ 6 3 4 1
146
+ 7 3 9 1
147
+ 8 5 4 1
148
+ 9 4 10 1
149
+ 10 5 6 1
150
+ 11 11 5 1
151
+ 12 6 12 1
152
+ 13 16 7 1
153
+ 14 14 13 1
154
+ 15 13 19 1
155
+ 16 13 22 1
156
+ 17 15 14 1
157
+ 18 14 20 1
158
+ 19 15 16 1
159
+ 20 15 21 1
160
+ 21 16 17 1
161
+ 22 17 18 1
162
+ 23 17 22 1
163
+ 24 18 23 1
164
+ 25 19 24 1
165
+ 26 24 25 1
166
+ 27 25 26 1
167
+ 28 25 27 1
168
+ 29 26 44 1
169
+ 30 27 28 1
170
+ 31 27 29 1
171
+ 32 29 30 2
172
+ 33 30 31 1
173
+ 34 31 32 1
174
+ 35 32 33 1
175
+ 36 33 34 1
176
+ 37 34 35 1
177
+ 38 35 36 1
178
+ 39 36 37 1
179
+ 40 37 38 1
180
+ 41 38 39 1
181
+ 42 39 40 1
182
+ 43 40 41 1
183
+ 44 41 42 1
184
+ 45 42 43 1
185
+ 46 44 45 1
186
+ 47 44 52 1
187
+ 48 45 46 1
188
+ 49 46 47 1
189
+ 50 47 48 1
190
+ 51 48 49 1
191
+ 52 49 50 1
192
+ 53 50 51 1
193
+ 54 1 53 1
194
+ 55 2 54 1
195
+ 56 3 55 1
196
+ 57 4 56 1
197
+ 58 5 57 1
198
+ 59 6 58 1
199
+ 60 6 59 1
200
+ 61 8 60 1
201
+ 62 9 61 1
202
+ 63 10 62 1
203
+ 64 12 63 1
204
+ 65 13 64 1
205
+ 66 14 65 1
206
+ 67 15 66 1
207
+ 68 16 67 1
208
+ 69 17 68 1
209
+ 70 18 69 1
210
+ 71 18 70 1
211
+ 72 20 71 1
212
+ 73 21 72 1
213
+ 74 23 73 1
214
+ 75 24 74 1
215
+ 76 24 75 1
216
+ 77 25 76 1
217
+ 78 26 77 1
218
+ 79 26 78 1
219
+ 80 27 79 1
220
+ 81 28 80 1
221
+ 82 29 81 1
222
+ 83 30 82 1
223
+ 84 31 83 1
224
+ 85 31 84 1
225
+ 86 32 85 1
226
+ 87 32 86 1
227
+ 88 33 87 1
228
+ 89 33 88 1
229
+ 90 34 89 1
230
+ 91 34 90 1
231
+ 92 35 91 1
232
+ 93 35 92 1
233
+ 94 36 93 1
234
+ 95 36 94 1
235
+ 96 37 95 1
236
+ 97 37 96 1
237
+ 98 38 97 1
238
+ 99 38 98 1
239
+ 100 39 99 1
240
+ 101 39 100 1
241
+ 102 40 101 1
242
+ 103 40 102 1
243
+ 104 41 103 1
244
+ 105 41 104 1
245
+ 106 42 105 1
246
+ 107 42 106 1
247
+ 108 43 107 1
248
+ 109 43 108 1
249
+ 110 43 109 1
250
+ 111 44 110 1
251
+ 112 45 111 1
252
+ 113 45 112 1
253
+ 114 46 113 1
254
+ 115 46 114 1
255
+ 116 47 115 1
256
+ 117 47 116 1
257
+ 118 48 117 1
258
+ 119 48 118 1
259
+ 120 49 119 1
260
+ 121 49 120 1
261
+ 122 50 121 1
262
+ 123 50 122 1
263
+ 124 51 123 1
264
+ 125 51 124 1
265
+ 126 51 125 1
266
+ 127 52 126 1
267
+ @<TRIPOS>SUBSTRUCTURE
268
+ 1 LAT 1
269
+
2eum/2eum_ligand.sdf ADDED
@@ -0,0 +1,259 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 2eum_ligand
2
+ -I-interpret-
3
+
4
+ 126127 0 0 0 0 0 0 0 0999 V2000
5
+ 25.8640 4.6460 17.4650 C 0 0 0 0 0
6
+ 25.2490 5.7780 18.2860 C 0 0 0 0 0
7
+ 26.3210 6.8080 18.6700 C 0 0 0 0 0
8
+ 27.5250 6.1170 19.3180 C 0 0 0 0 0
9
+ 27.9740 4.9940 18.3790 C 0 0 0 0 0
10
+ 29.2470 4.2700 18.8030 C 0 0 0 0 0
11
+ 24.9230 3.6620 17.0940 O 0 0 0 0 0
12
+ 24.2490 6.3890 17.5110 O 0 0 0 0 0
13
+ 25.7900 7.8130 19.5120 O 0 0 0 0 0
14
+ 27.1970 5.6300 20.6050 O 0 0 0 0 0
15
+ 26.9300 4.0550 18.1710 O 0 0 0 0 0
16
+ 29.8360 3.7960 17.6030 O 0 0 0 0 0
17
+ 23.0680 0.4620 19.0850 C 0 0 0 0 0
18
+ 22.2710 1.7800 18.9350 C 0 0 0 0 0
19
+ 22.9050 2.8030 17.9950 C 0 0 0 0 0
20
+ 24.4280 2.7250 18.0200 C 0 0 0 0 0
21
+ 24.8770 1.3300 17.5750 C 0 0 0 0 0
22
+ 26.3930 1.1380 17.7220 C 0 0 0 0 0
23
+ 22.2120 -0.6450 18.9530 O 0 0 0 0 0
24
+ 20.9330 1.5440 18.5410 O 0 0 0 0 0
25
+ 22.4600 4.1050 18.3100 O 0 0 0 0 0
26
+ 24.1990 0.2550 18.2350 O 0 0 0 0 0
27
+ 26.7820 0.0230 16.9410 O 0 0 0 0 0
28
+ 22.4550 -1.9540 18.8780 C 0 0 0 0 0
29
+ 21.4090 -2.8080 19.5940 C 0 0 0 0 0
30
+ 20.0710 -2.4560 19.1420 N 0 3 0 0 0
31
+ 21.4890 -2.7060 21.1180 C 0 0 0 0 0
32
+ 22.7740 -3.1820 21.5490 O 0 0 0 0 0
33
+ 20.3670 -3.4920 21.8030 C 0 0 0 0 0
34
+ 19.6240 -2.9360 22.7680 C 0 0 0 0 0
35
+ 18.6120 -3.7680 23.5650 C 0 0 0 0 0
36
+ 19.1370 -4.2180 24.9380 C 0 0 0 0 0
37
+ 19.9870 -5.4950 24.8630 C 0 0 0 0 0
38
+ 21.2270 -5.4280 25.7440 C 0 0 0 0 0
39
+ 21.1970 -6.5340 26.7970 C 0 0 0 0 0
40
+ 21.9660 -6.1340 28.0510 C 0 0 0 0 0
41
+ 21.4340 -6.8580 29.2820 C 0 0 0 0 0
42
+ 21.8150 -6.1620 30.5900 C 0 0 0 0 0
43
+ 22.9020 -6.9260 31.3480 C 0 0 0 0 0
44
+ 22.3400 -7.8550 32.4240 C 0 0 0 0 0
45
+ 21.8090 -7.1110 33.6480 C 0 0 0 0 0
46
+ 21.6820 -8.0150 34.8730 C 0 0 0 0 0
47
+ 21.5260 -7.1820 36.1290 C 0 0 0 0 0
48
+ 19.0360 -2.5980 18.4380 C 0 0 0 0 0
49
+ 17.5450 -2.3030 18.3650 C 0 0 0 0 0
50
+ 16.8930 -2.5890 19.7090 C 0 0 0 0 0
51
+ 15.3880 -2.3970 19.6010 C 0 0 0 0 0
52
+ 14.6580 -3.5830 20.2090 C 0 0 0 0 0
53
+ 13.2750 -3.7200 19.5940 C 0 0 0 0 0
54
+ 12.6240 -4.9830 20.1380 C 0 0 0 0 0
55
+ 11.3670 -4.6310 20.9080 C 0 0 0 0 0
56
+ 19.2560 -4.0090 18.5970 O 0 0 0 0 0
57
+ 26.2356 5.0928 16.5428 H 0 0 0 0 0
58
+ 24.8225 5.3781 19.2059 H 0 0 0 0 0
59
+ 26.6627 7.2967 17.7576 H 0 0 0 0 0
60
+ 28.3423 6.8239 19.4606 H 0 0 0 0 0
61
+ 28.2171 5.4996 17.4445 H 0 0 0 0 0
62
+ 29.0294 3.4518 19.4895 H 0 0 0 0 0
63
+ 29.9221 4.9349 19.3418 H 0 0 0 0 0
64
+ 23.5844 5.7371 17.2765 H 0 0 0 0 0
65
+ 25.0391 8.2268 19.0802 H 0 0 0 0 0
66
+ 26.9213 6.3616 21.1621 H 0 0 0 0 0
67
+ 30.6482 3.3277 17.8097 H 0 0 0 0 0
68
+ 23.4917 0.5646 20.0840 H 0 0 0 0 0
69
+ 22.2906 2.2167 19.9335 H 0 0 0 0 0
70
+ 22.5868 2.5640 16.9802 H 0 0 0 0 0
71
+ 24.7966 2.9271 19.0257 H 0 0 0 0 0
72
+ 24.6022 1.2863 16.5211 H 0 0 0 0 0
73
+ 26.6468 0.9665 18.7681 H 0 0 0 0 0
74
+ 26.9161 2.0316 17.3816 H 0 0 0 0 0
75
+ 20.4723 2.3822 18.4587 H 0 0 0 0 0
76
+ 22.8673 4.7349 17.7108 H 0 0 0 0 0
77
+ 27.7293 -0.1092 17.0235 H 0 0 0 0 0
78
+ 23.4151 -2.1379 19.3602 H 0 0 0 0 0
79
+ 22.4395 -2.2310 17.8239 H 0 0 0 0 0
80
+ 21.6271 -3.8439 19.3343 H 0 0 0 0 0
81
+ 20.4123 -1.6808 18.5737 H 0 0 0 0 0
82
+ 19.6300 -2.8696 19.9635 H 0 0 0 0 0
83
+ 21.3633 -1.6616 21.4035 H 0 0 0 0 0
84
+ 22.8322 -3.1212 22.5053 H 0 0 0 0 0
85
+ 20.1703 -4.5204 21.5000 H 0 0 0 0 0
86
+ 19.7402 -1.8753 22.9906 H 0 0 0 0 0
87
+ 18.3963 -4.6657 22.9857 H 0 0 0 0 0
88
+ 17.7361 -3.1426 23.7373 H 0 0 0 0 0
89
+ 18.2753 -4.4281 25.5716 H 0 0 0 0 0
90
+ 19.7677 -3.4206 25.3311 H 0 0 0 0 0
91
+ 20.3158 -5.6181 23.8311 H 0 0 0 0 0
92
+ 19.3737 -6.3262 25.2110 H 0 0 0 0 0
93
+ 21.2517 -4.4613 26.2470 H 0 0 0 0 0
94
+ 22.1115 -5.5574 25.1202 H 0 0 0 0 0
95
+ 21.6638 -7.4243 26.3755 H 0 0 0 0 0
96
+ 20.1590 -6.7190 27.0733 H 0 0 0 0 0
97
+ 21.8488 -5.0609 28.2022 H 0 0 0 0 0
98
+ 23.0136 -6.4033 27.9160 H 0 0 0 0 0
99
+ 21.8700 -7.8569 29.2961 H 0 0 0 0 0
100
+ 20.3461 -6.8728 29.2164 H 0 0 0 0 0
101
+ 20.9281 -6.1133 31.2218 H 0 0 0 0 0
102
+ 22.1988 -5.1704 30.3500 H 0 0 0 0 0
103
+ 23.5395 -6.1930 31.8424 H 0 0 0 0 0
104
+ 23.4399 -7.5410 30.6265 H 0 0 0 0 0
105
+ 23.1518 -8.5011 32.7580 H 0 0 0 0 0
106
+ 21.5063 -8.4022 31.9839 H 0 0 0 0 0
107
+ 20.8163 -6.7312 33.4061 H 0 0 0 0 0
108
+ 22.5134 -6.3149 33.8893 H 0 0 0 0 0
109
+ 22.5817 -8.6241 34.9600 H 0 0 0 0 0
110
+ 20.8039 -8.6501 34.7565 H 0 0 0 0 0
111
+ 22.3992 -6.5407 36.2489 H 0 0 0 0 0
112
+ 20.6302 -6.5666 36.0463 H 0 0 0 0 0
113
+ 21.4368 -7.8416 36.9922 H 0 0 0 0 0
114
+ 19.0421 -1.7959 17.6999 H 0 0 0 0 0
115
+ 17.0905 -2.9366 17.6034 H 0 0 0 0 0
116
+ 17.3987 -1.2531 18.1111 H 0 0 0 0 0
117
+ 17.2916 -1.9034 20.4568 H 0 0 0 0 0
118
+ 17.1056 -3.6172 20.0018 H 0 0 0 0 0
119
+ 15.1152 -2.3134 18.5490 H 0 0 0 0 0
120
+ 15.1059 -1.4923 20.1395 H 0 0 0 0 0
121
+ 14.5569 -3.4271 21.2830 H 0 0 0 0 0
122
+ 15.2274 -4.4914 20.0122 H 0 0 0 0 0
123
+ 13.3562 -3.7825 18.5088 H 0 0 0 0 0
124
+ 12.6683 -2.8509 19.8484 H 0 0 0 0 0
125
+ 13.3231 -5.4867 20.8056 H 0 0 0 0 0
126
+ 12.3626 -5.6373 19.3064 H 0 0 0 0 0
127
+ 11.6235 -3.9737 21.7389 H 0 0 0 0 0
128
+ 10.6662 -4.1238 20.2448 H 0 0 0 0 0
129
+ 10.9104 -5.5431 21.2922 H 0 0 0 0 0
130
+ 18.5694 -4.4931 18.1325 H 0 0 0 0 0
131
+ 1 2 1 0 0 0
132
+ 7 1 1 0 0 0
133
+ 1 11 1 0 0 0
134
+ 2 3 1 0 0 0
135
+ 2 8 1 0 0 0
136
+ 3 4 1 0 0 0
137
+ 3 9 1 0 0 0
138
+ 5 4 1 0 0 0
139
+ 4 10 1 0 0 0
140
+ 5 6 1 0 0 0
141
+ 11 5 1 0 0 0
142
+ 6 12 1 0 0 0
143
+ 16 7 1 0 0 0
144
+ 14 13 1 0 0 0
145
+ 13 19 1 0 0 0
146
+ 13 22 1 0 0 0
147
+ 15 14 1 0 0 0
148
+ 14 20 1 0 0 0
149
+ 15 16 1 0 0 0
150
+ 15 21 1 0 0 0
151
+ 16 17 1 0 0 0
152
+ 17 18 1 0 0 0
153
+ 17 22 1 0 0 0
154
+ 18 23 1 0 0 0
155
+ 19 24 1 0 0 0
156
+ 24 25 1 0 0 0
157
+ 25 26 1 0 0 0
158
+ 25 27 1 0 0 0
159
+ 26 44 1 0 0 0
160
+ 27 28 1 0 0 0
161
+ 27 29 1 0 0 0
162
+ 29 30 2 0 0 0
163
+ 30 31 1 0 0 0
164
+ 31 32 1 0 0 0
165
+ 32 33 1 0 0 0
166
+ 33 34 1 0 0 0
167
+ 34 35 1 0 0 0
168
+ 35 36 1 0 0 0
169
+ 36 37 1 0 0 0
170
+ 37 38 1 0 0 0
171
+ 38 39 1 0 0 0
172
+ 39 40 1 0 0 0
173
+ 40 41 1 0 0 0
174
+ 41 42 1 0 0 0
175
+ 42 43 1 0 0 0
176
+ 44 45 1 0 0 0
177
+ 44 52 1 0 0 0
178
+ 45 46 1 0 0 0
179
+ 46 47 1 0 0 0
180
+ 47 48 1 0 0 0
181
+ 48 49 1 0 0 0
182
+ 49 50 1 0 0 0
183
+ 50 51 1 0 0 0
184
+ 1 53 1 0 0 0
185
+ 2 54 1 0 0 0
186
+ 3 55 1 0 0 0
187
+ 4 56 1 0 0 0
188
+ 5 57 1 0 0 0
189
+ 6 58 1 0 0 0
190
+ 6 59 1 0 0 0
191
+ 8 60 1 0 0 0
192
+ 9 61 1 0 0 0
193
+ 10 62 1 0 0 0
194
+ 12 63 1 0 0 0
195
+ 13 64 1 0 0 0
196
+ 14 65 1 0 0 0
197
+ 15 66 1 0 0 0
198
+ 16 67 1 0 0 0
199
+ 17 68 1 0 0 0
200
+ 18 69 1 0 0 0
201
+ 18 70 1 0 0 0
202
+ 20 71 1 0 0 0
203
+ 21 72 1 0 0 0
204
+ 23 73 1 0 0 0
205
+ 24 74 1 0 0 0
206
+ 24 75 1 0 0 0
207
+ 25 76 1 0 0 0
208
+ 26 77 1 0 0 0
209
+ 26 78 1 0 0 0
210
+ 27 79 1 0 0 0
211
+ 28 80 1 0 0 0
212
+ 29 81 1 0 0 0
213
+ 30 82 1 0 0 0
214
+ 31 83 1 0 0 0
215
+ 31 84 1 0 0 0
216
+ 32 85 1 0 0 0
217
+ 32 86 1 0 0 0
218
+ 33 87 1 0 0 0
219
+ 33 88 1 0 0 0
220
+ 34 89 1 0 0 0
221
+ 34 90 1 0 0 0
222
+ 35 91 1 0 0 0
223
+ 35 92 1 0 0 0
224
+ 36 93 1 0 0 0
225
+ 36 94 1 0 0 0
226
+ 37 95 1 0 0 0
227
+ 37 96 1 0 0 0
228
+ 38 97 1 0 0 0
229
+ 38 98 1 0 0 0
230
+ 39 99 1 0 0 0
231
+ 39100 1 0 0 0
232
+ 40101 1 0 0 0
233
+ 40102 1 0 0 0
234
+ 41103 1 0 0 0
235
+ 41104 1 0 0 0
236
+ 42105 1 0 0 0
237
+ 42106 1 0 0 0
238
+ 43107 1 0 0 0
239
+ 43108 1 0 0 0
240
+ 43109 1 0 0 0
241
+ 44110 1 0 0 0
242
+ 45111 1 0 0 0
243
+ 45112 1 0 0 0
244
+ 46113 1 0 0 0
245
+ 46114 1 0 0 0
246
+ 47115 1 0 0 0
247
+ 47116 1 0 0 0
248
+ 48117 1 0 0 0
249
+ 48118 1 0 0 0
250
+ 49119 1 0 0 0
251
+ 49120 1 0 0 0
252
+ 50121 1 0 0 0
253
+ 50122 1 0 0 0
254
+ 51123 1 0 0 0
255
+ 51124 1 0 0 0
256
+ 51125 1 0 0 0
257
+ 52126 1 0 0 0
258
+ M END
259
+ $$$$
2eum/2eum_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2eum/2eum_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2ovq/2ovq_ligand.mol2 ADDED
@@ -0,0 +1,368 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:56 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 2ovq_ligand
7
+ 175 177 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N 37.5240 64.9980 21.7850 N.4 1 LEU 0.2379
14
+ 2 CA 36.9580 63.8540 22.5750 C.3 1 LEU 0.0654
15
+ 3 C 35.8050 63.1750 21.8320 C.2 1 LEU 0.2292
16
+ 4 O 34.8860 63.8480 21.3520 O.2 1 LEU -0.3905
17
+ 5 CB 36.4440 64.3550 23.9360 C.3 1 LEU 0.0102
18
+ 6 CG 35.7730 63.3820 24.9250 C.3 1 LEU -0.0394
19
+ 7 CD1 36.8160 62.5490 25.6660 C.3 1 LEU -0.0623
20
+ 8 CD2 34.9530 64.1760 25.9340 C.3 1 LEU -0.0623
21
+ 9 N 35.8250 61.8330 21.7380 N.am 1 PRO -0.2471
22
+ 10 CA 34.7100 61.1990 21.0260 C.3 1 PRO 0.1339
23
+ 11 C 33.3440 61.7880 21.4120 C.2 1 PRO 0.2042
24
+ 12 O 33.1070 62.1620 22.5680 O.2 1 PRO -0.3944
25
+ 13 CB 34.8560 59.7120 21.3840 C.3 1 PRO -0.0104
26
+ 14 CG 35.7420 59.7030 22.6140 C.3 1 PRO -0.0281
27
+ 15 CD 36.7100 60.8230 22.3410 C.3 1 PRO 0.0371
28
+ 16 N 32.4610 61.8900 20.4250 N.am 1 SER -0.2616
29
+ 17 CA 31.1190 62.4400 20.6220 C.3 1 SER 0.1539
30
+ 18 C 30.1970 61.4870 21.3990 C.2 1 SER 0.2060
31
+ 19 O 29.9950 60.3310 21.0110 O.2 1 SER -0.3943
32
+ 20 CB 30.4950 62.7810 19.2600 C.3 1 SER 0.0843
33
+ 21 OG 31.3300 63.6560 18.5160 O.3 1 SER -0.3903
34
+ 22 N 29.6350 61.9910 22.4940 N.am 1 GLY -0.2663
35
+ 23 CA 28.7600 61.1830 23.3220 C.3 1 GLY 0.1201
36
+ 24 C 29.3390 61.0830 24.7220 C.2 1 GLY 0.2007
37
+ 25 O 28.6550 60.6920 25.6700 O.2 1 GLY -0.3947
38
+ 26 N 30.6200 61.4320 24.8370 N.am 1 LEU -0.2640
39
+ 27 CA 31.3370 61.4160 26.1120 C.3 1 LEU 0.1312
40
+ 28 C 31.4460 62.8550 26.6300 C.2 1 LEU 0.2039
41
+ 29 O 31.4080 63.8010 25.8420 O.2 1 LEU -0.3944
42
+ 30 CB 32.7270 60.8000 25.9220 C.3 1 LEU -0.0101
43
+ 31 CG 32.8700 59.2740 26.0570 C.3 1 LEU -0.0425
44
+ 32 CD1 31.7880 58.5290 25.2950 C.3 1 LEU -0.0625
45
+ 33 CD2 34.2480 58.8780 25.5560 C.3 1 LEU -0.0625
46
+ 34 N 31.5850 63.0240 27.9430 N.am 1 LEU -0.2637
47
+ 35 CA 31.6520 64.3640 28.5220 C.3 1 LEU 0.1312
48
+ 36 C 32.6460 64.5490 29.6790 C.2 1 LEU 0.2040
49
+ 37 O 33.2570 63.5930 30.1550 O.2 1 LEU -0.3944
50
+ 38 CB 30.2580 64.7410 29.0170 C.3 1 LEU -0.0101
51
+ 39 CG 29.0730 64.1920 28.2110 C.3 1 LEU -0.0425
52
+ 40 CD1 27.8400 64.0670 29.0950 C.3 1 LEU -0.0625
53
+ 41 CD2 28.8000 65.0940 27.0260 C.3 1 LEU -0.0625
54
+ 42 N 32.7990 65.8110 30.0820 N.am 1 TPO -0.2611
55
+ 43 CA 33.6120 66.3050 31.2230 C.3 1 TPO 0.1614
56
+ 44 CB 35.1050 66.3140 30.8550 C.3 1 TPO 0.1262
57
+ 45 CG2 35.2920 66.8470 29.4410 C.3 1 TPO -0.0298
58
+ 46 OG1 35.5450 65.0160 30.8110 O.3 1 TPO -0.2685
59
+ 47 P 36.9040 64.7210 31.6430 P.3 1 TPO 0.2014
60
+ 48 O1P 36.6380 65.1410 33.1260 O.co2 1 TPO -0.5537
61
+ 49 O2P 38.0790 65.5840 31.0150 O.co2 1 TPO -0.5537
62
+ 50 O3P 37.1420 63.1570 31.4630 O.co2 1 TPO -0.5537
63
+ 51 C 33.1920 67.7190 31.4320 C.2 1 TPO 0.2093
64
+ 52 O 32.7230 68.3960 30.5180 O.2 1 TPO -0.3941
65
+ 53 N 33.3550 68.1850 32.6770 N.am 1 PRO -0.2497
66
+ 54 CA 33.0080 69.5490 33.0560 C.3 1 PRO 0.1340
67
+ 55 C 33.9490 70.4470 32.2760 C.2 1 PRO 0.2066
68
+ 56 O 35.0580 70.0350 31.9150 O.2 1 PRO -0.3942
69
+ 57 CB 33.3130 69.5800 34.5530 C.3 1 PRO -0.0104
70
+ 58 CG 33.1300 68.1680 34.9740 C.3 1 PRO -0.0281
71
+ 59 CD 33.7710 67.4060 33.8570 C.3 1 PRO 0.0369
72
+ 60 N 33.5090 71.6720 31.9740 N.am 1 PRO -0.2498
73
+ 61 CA 34.3740 72.5910 31.2330 C.3 1 PRO 0.1338
74
+ 62 C 35.5410 72.9590 32.1430 C.2 1 PRO 0.2041
75
+ 63 O 35.4100 72.9020 33.3650 O.2 1 PRO -0.3944
76
+ 64 CB 33.4490 73.7720 30.9430 C.3 1 PRO -0.0104
77
+ 65 CG 32.4720 73.7340 32.0980 C.3 1 PRO -0.0281
78
+ 66 CD 32.1840 72.2660 32.2240 C.3 1 PRO 0.0369
79
+ 67 N 36.6820 73.3120 31.5650 N.am 1 GLN -0.2636
80
+ 68 CA 37.8380 73.6790 32.3760 C.3 1 GLN 0.1330
81
+ 69 C 37.5240 74.8540 33.2970 C.2 1 GLN 0.2041
82
+ 70 O 36.8320 75.7960 32.9170 O.2 1 GLN -0.3944
83
+ 71 CB 39.0250 74.0020 31.4760 C.3 1 GLN 0.0045
84
+ 72 CG 39.6770 72.7620 30.8890 C.3 1 GLN 0.0412
85
+ 73 CD 40.5920 72.0690 31.8830 C.2 1 GLN 0.1737
86
+ 74 OE1 41.6450 72.5990 32.2430 O.2 1 GLN -0.3973
87
+ 75 NE2 40.1940 70.8830 32.3380 N.am 1 GLN -0.3009
88
+ 76 N 38.0350 74.7740 34.5180 N.am 1 SEP -0.2613
89
+ 77 CA 37.8130 75.7920 35.5420 C.3 1 SEP 0.1585
90
+ 78 CB 37.9600 75.0770 36.8980 C.3 1 SEP 0.1184
91
+ 79 OG 38.9030 74.4420 37.1430 O.3 1 SEP -0.2714
92
+ 80 C 38.8490 76.9110 35.4690 C.2 1 SEP 0.2058
93
+ 81 O 38.5190 78.0920 35.6160 O.2 1 SEP -0.3943
94
+ 82 P 38.1810 73.1420 37.5300 P.3 1 SEP 0.2010
95
+ 83 O1P 37.0890 72.9870 38.6650 O.co2 1 SEP -0.5537
96
+ 84 O2P 39.5600 72.4490 37.9420 O.co2 1 SEP -0.5537
97
+ 85 O3P 37.6200 72.6140 36.1060 O.co2 1 SEP -0.5537
98
+ 86 N 40.1020 76.5230 35.2500 N.am 1 GLY -0.2721
99
+ 87 CA 41.1840 77.4860 35.1610 C.3 1 GLY 0.0833
100
+ 88 C 42.4060 76.9260 34.4510 C.2 1 GLY 0.0570
101
+ 89 O 42.3350 75.7780 33.9530 O.co2 1 GLY -0.5669
102
+ 90 OXT 43.4360 77.6380 34.3870 O.co2 1 GLY -0.5669
103
+ 91 H1 38.2790 65.4218 22.3012 H 1 LEU 0.2015
104
+ 92 H2 36.8027 65.6829 21.6216 H 1 LEU 0.2015
105
+ 93 H3 37.8704 64.6576 20.9018 H 1 LEU 0.2015
106
+ 94 H4 37.7559 63.1154 22.7418 H 1 LEU 0.1098
107
+ 95 H5 35.7089 65.1453 23.7238 H 1 LEU 0.0348
108
+ 96 H6 37.3087 64.7894 24.4590 H 1 LEU 0.0348
109
+ 97 H7 35.1077 62.7071 24.3666 H 1 LEU 0.0299
110
+ 98 H8 36.3107 61.8649 26.3636 H 1 LEU 0.0232
111
+ 99 H9 37.4864 63.2161 26.2277 H 1 LEU 0.0232
112
+ 100 H10 37.4023 61.9658 24.9407 H 1 LEU 0.0232
113
+ 101 H11 34.2005 64.7773 25.4028 H 1 LEU 0.0232
114
+ 102 H12 35.6178 64.8413 26.5045 H 1 LEU 0.0232
115
+ 103 H13 34.4485 63.4828 26.6232 H 1 LEU 0.0232
116
+ 104 H14 34.8387 61.3317 19.9417 H 1 PRO 0.0802
117
+ 105 H15 35.3294 59.1583 20.5598 H 1 PRO 0.0313
118
+ 106 H16 33.8750 59.2679 21.6083 H 1 PRO 0.0313
119
+ 107 H17 36.2676 58.7421 22.7159 H 1 PRO 0.0287
120
+ 108 H18 35.1568 59.8992 23.5245 H 1 PRO 0.0287
121
+ 109 H19 37.1687 61.1933 23.2697 H 1 PRO 0.0524
122
+ 110 H20 37.4992 60.5107 21.6413 H 1 PRO 0.0524
123
+ 111 H21 32.7234 61.5788 19.5116 H 1 SER 0.1884
124
+ 112 H22 31.2145 63.3682 21.2045 H 1 SER 0.0823
125
+ 113 H23 29.5216 63.2667 19.4230 H 1 SER 0.0606
126
+ 114 H24 30.3502 61.8519 18.6892 H 1 SER 0.0606
127
+ 115 H25 30.9202 63.8491 17.6810 H 1 SER 0.2097
128
+ 116 H26 29.8182 62.9401 22.7500 H 1 GLY 0.1881
129
+ 117 H27 28.6721 60.1758 22.8887 H 1 GLY 0.0763
130
+ 118 H28 27.7652 61.6501 23.3691 H 1 GLY 0.0763
131
+ 119 H29 31.1130 61.7175 24.0152 H 1 LEU 0.1883
132
+ 120 H30 30.7750 60.8114 26.8390 H 1 LEU 0.0800
133
+ 121 H31 33.3916 61.2573 26.6698 H 1 LEU 0.0315
134
+ 122 H32 33.0691 61.0716 24.9125 H 1 LEU 0.0315
135
+ 123 H33 32.7867 59.0060 27.1206 H 1 LEU 0.0298
136
+ 124 H34 31.9309 57.4456 25.4206 H 1 LEU 0.0232
137
+ 125 H35 31.8488 58.7855 24.2271 H 1 LEU 0.0232
138
+ 126 H36 30.8006 58.8162 25.6854 H 1 LEU 0.0232
139
+ 127 H37 35.0154 59.4282 26.1203 H 1 LEU 0.0232
140
+ 128 H38 34.3336 59.1221 24.4869 H 1 LEU 0.0232
141
+ 129 H39 34.3931 57.7969 25.6980 H 1 LEU 0.0232
142
+ 130 H40 31.6443 62.2243 28.5404 H 1 LEU 0.1883
143
+ 131 H41 31.9468 65.0565 27.7198 H 1 LEU 0.0800
144
+ 132 H42 30.1866 65.8386 29.0104 H 1 LEU 0.0315
145
+ 133 H43 30.1591 64.3733 30.0490 H 1 LEU 0.0315
146
+ 134 H44 29.3352 63.1915 27.8366 H 1 LEU 0.0298
147
+ 135 H45 27.0019 63.6727 28.5016 H 1 LEU 0.0232
148
+ 136 H46 27.5730 65.0567 29.4940 H 1 LEU 0.0232
149
+ 137 H47 28.0540 63.3813 29.9280 H 1 LEU 0.0232
150
+ 138 H48 29.7049 65.1672 26.4048 H 1 LEU 0.0232
151
+ 139 H49 28.5193 66.0954 27.3844 H 1 LEU 0.0232
152
+ 140 H50 27.9776 64.6748 26.4278 H 1 LEU 0.0232
153
+ 141 H51 32.3095 66.5056 29.5548 H 1 TPO 0.1884
154
+ 142 H52 33.4394 65.6953 32.1221 H 1 TPO 0.0830
155
+ 143 H53 35.6774 66.9091 31.5818 H 1 TPO 0.0695
156
+ 144 H54 36.3626 66.8490 29.1885 H 1 TPO 0.0260
157
+ 145 H55 34.8992 67.8727 29.3808 H 1 TPO 0.0260
158
+ 146 H56 34.7494 66.2043 28.7321 H 1 TPO 0.0260
159
+ 147 H57 31.9568 69.7980 32.8488 H 1 PRO 0.0802
160
+ 148 H58 32.6127 70.2421 35.0832 H 1 PRO 0.0313
161
+ 149 H59 34.3446 69.9145 34.7371 H 1 PRO 0.0313
162
+ 150 H60 32.0631 67.9162 35.0648 H 1 PRO 0.0287
163
+ 151 H61 33.6361 67.9705 35.9305 H 1 PRO 0.0287
164
+ 152 H62 34.8660 67.3908 33.9603 H 1 PRO 0.0524
165
+ 153 H63 33.3929 66.3742 33.8085 H 1 PRO 0.0524
166
+ 154 H64 34.7486 72.1456 30.2996 H 1 PRO 0.0802
167
+ 155 H65 32.9299 73.6404 29.9822 H 1 PRO 0.0313
168
+ 156 H66 34.0091 74.7186 30.9306 H 1 PRO 0.0313
169
+ 157 H67 31.5583 74.3008 31.8659 H 1 PRO 0.0287
170
+ 158 H68 32.9264 74.1313 33.0176 H 1 PRO 0.0287
171
+ 159 H69 31.8170 72.0156 33.2303 H 1 PRO 0.0524
172
+ 160 H70 31.4502 71.9367 31.4736 H 1 PRO 0.0524
173
+ 161 H71 36.7500 73.3266 30.5674 H 1 GLN 0.1883
174
+ 162 H72 38.1047 72.8160 33.0037 H 1 GLN 0.0801
175
+ 163 H73 39.7758 74.5466 32.0674 H 1 GLN 0.0337
176
+ 164 H74 38.6760 74.6392 30.6501 H 1 GLN 0.0337
177
+ 165 H75 40.2679 73.0556 30.0089 H 1 GLN 0.0504
178
+ 166 H76 38.8887 72.0584 30.5833 H 1 GLN 0.0504
179
+ 167 H77 40.7595 70.3839 32.9946 H 1 GLN 0.1814
180
+ 168 H78 39.3295 70.4911 32.0232 H 1 GLN 0.1814
181
+ 169 H79 38.5982 73.9804 34.7484 H 1 SEP 0.1884
182
+ 170 H80 36.8045 76.2180 35.4353 H 1 SEP 0.0827
183
+ 171 H81 37.0964 74.4020 36.9904 H 1 SEP 0.0662
184
+ 172 H82 37.8997 75.8575 37.6708 H 1 SEP 0.0662
185
+ 173 H83 40.3025 75.5490 35.1446 H 1 GLY 0.1873
186
+ 174 H84 41.4741 77.7855 36.1789 H 1 GLY 0.0689
187
+ 175 H85 40.8273 78.3669 34.6072 H 1 GLY 0.0689
188
+ @<TRIPOS>BOND
189
+ 1 1 2 1
190
+ 2 2 3 1
191
+ 3 2 5 1
192
+ 4 3 4 2
193
+ 5 3 9 am
194
+ 6 5 6 1
195
+ 7 6 7 1
196
+ 8 6 8 1
197
+ 9 9 10 1
198
+ 10 9 15 1
199
+ 11 10 11 1
200
+ 12 10 13 1
201
+ 13 11 12 2
202
+ 14 11 16 am
203
+ 15 13 14 1
204
+ 16 14 15 1
205
+ 17 16 17 1
206
+ 18 17 18 1
207
+ 19 17 20 1
208
+ 20 18 19 2
209
+ 21 18 22 am
210
+ 22 20 21 1
211
+ 23 22 23 1
212
+ 24 23 24 1
213
+ 25 24 25 2
214
+ 26 24 26 am
215
+ 27 26 27 1
216
+ 28 27 28 1
217
+ 29 27 30 1
218
+ 30 28 29 2
219
+ 31 28 34 am
220
+ 32 30 31 1
221
+ 33 31 32 1
222
+ 34 31 33 1
223
+ 35 34 35 1
224
+ 36 35 36 1
225
+ 37 35 38 1
226
+ 38 36 37 2
227
+ 39 36 42 am
228
+ 40 38 39 1
229
+ 41 39 40 1
230
+ 42 39 41 1
231
+ 43 42 43 1
232
+ 44 43 44 1
233
+ 45 43 51 1
234
+ 46 44 45 1
235
+ 47 44 46 1
236
+ 48 46 47 1
237
+ 49 47 48 ar
238
+ 50 47 49 ar
239
+ 51 47 50 ar
240
+ 52 51 52 2
241
+ 53 51 53 am
242
+ 54 53 54 1
243
+ 55 53 59 1
244
+ 56 54 55 1
245
+ 57 54 57 1
246
+ 58 55 56 2
247
+ 59 55 60 am
248
+ 60 57 58 1
249
+ 61 58 59 1
250
+ 62 60 61 1
251
+ 63 60 66 1
252
+ 64 61 62 1
253
+ 65 61 64 1
254
+ 66 62 63 2
255
+ 67 62 67 am
256
+ 68 64 65 1
257
+ 69 65 66 1
258
+ 70 67 68 1
259
+ 71 68 69 1
260
+ 72 68 71 1
261
+ 73 69 70 2
262
+ 74 69 76 am
263
+ 75 71 72 1
264
+ 76 72 73 1
265
+ 77 73 74 2
266
+ 78 73 75 am
267
+ 79 76 77 1
268
+ 80 77 78 1
269
+ 81 77 80 1
270
+ 82 78 79 1
271
+ 83 79 82 1
272
+ 84 80 81 2
273
+ 85 80 86 am
274
+ 86 82 83 ar
275
+ 87 82 84 ar
276
+ 88 82 85 ar
277
+ 89 86 87 1
278
+ 90 87 88 1
279
+ 91 88 89 ar
280
+ 92 88 90 ar
281
+ 93 1 91 1
282
+ 94 1 92 1
283
+ 95 1 93 1
284
+ 96 2 94 1
285
+ 97 5 95 1
286
+ 98 5 96 1
287
+ 99 6 97 1
288
+ 100 7 98 1
289
+ 101 7 99 1
290
+ 102 7 100 1
291
+ 103 8 101 1
292
+ 104 8 102 1
293
+ 105 8 103 1
294
+ 106 10 104 1
295
+ 107 13 105 1
296
+ 108 13 106 1
297
+ 109 14 107 1
298
+ 110 14 108 1
299
+ 111 15 109 1
300
+ 112 15 110 1
301
+ 113 16 111 1
302
+ 114 17 112 1
303
+ 115 20 113 1
304
+ 116 20 114 1
305
+ 117 21 115 1
306
+ 118 22 116 1
307
+ 119 23 117 1
308
+ 120 23 118 1
309
+ 121 26 119 1
310
+ 122 27 120 1
311
+ 123 30 121 1
312
+ 124 30 122 1
313
+ 125 31 123 1
314
+ 126 32 124 1
315
+ 127 32 125 1
316
+ 128 32 126 1
317
+ 129 33 127 1
318
+ 130 33 128 1
319
+ 131 33 129 1
320
+ 132 34 130 1
321
+ 133 35 131 1
322
+ 134 38 132 1
323
+ 135 38 133 1
324
+ 136 39 134 1
325
+ 137 40 135 1
326
+ 138 40 136 1
327
+ 139 40 137 1
328
+ 140 41 138 1
329
+ 141 41 139 1
330
+ 142 41 140 1
331
+ 143 42 141 1
332
+ 144 43 142 1
333
+ 145 44 143 1
334
+ 146 45 144 1
335
+ 147 45 145 1
336
+ 148 45 146 1
337
+ 149 54 147 1
338
+ 150 57 148 1
339
+ 151 57 149 1
340
+ 152 58 150 1
341
+ 153 58 151 1
342
+ 154 59 152 1
343
+ 155 59 153 1
344
+ 156 61 154 1
345
+ 157 64 155 1
346
+ 158 64 156 1
347
+ 159 65 157 1
348
+ 160 65 158 1
349
+ 161 66 159 1
350
+ 162 66 160 1
351
+ 163 67 161 1
352
+ 164 68 162 1
353
+ 165 71 163 1
354
+ 166 71 164 1
355
+ 167 72 165 1
356
+ 168 72 166 1
357
+ 169 75 167 1
358
+ 170 75 168 1
359
+ 171 76 169 1
360
+ 172 77 170 1
361
+ 173 78 171 1
362
+ 174 78 172 1
363
+ 175 86 173 1
364
+ 176 87 174 1
365
+ 177 87 175 1
366
+ @<TRIPOS>SUBSTRUCTURE
367
+ 1 LEU 1
368
+
2ovq/2ovq_ligand.sdf ADDED
@@ -0,0 +1,368 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 2ovq_ligand
2
+ -I-interpret-
3
+
4
+ 180182 0 0 0 0 0 0 0 0999 V2000
5
+ 37.5240 64.9980 21.7850 N 0 3 0 0 0
6
+ 36.9580 63.8540 22.5750 C 0 0 0 0 0
7
+ 35.8050 63.1750 21.8320 C 0 0 0 0 0
8
+ 34.8860 63.8480 21.3520 O 0 0 0 0 0
9
+ 36.4440 64.3550 23.9360 C 0 0 0 0 0
10
+ 35.7730 63.3820 24.9250 C 0 0 0 0 0
11
+ 36.8160 62.5490 25.6660 C 0 0 0 0 0
12
+ 34.9530 64.1760 25.9340 C 0 0 0 0 0
13
+ 35.8250 61.8330 21.7380 N 0 0 0 0 0
14
+ 34.7100 61.1990 21.0260 C 0 0 0 0 0
15
+ 33.3440 61.7880 21.4120 C 0 0 0 0 0
16
+ 33.1070 62.1620 22.5680 O 0 0 0 0 0
17
+ 34.8560 59.7120 21.3840 C 0 0 0 0 0
18
+ 35.7420 59.7030 22.6140 C 0 0 0 0 0
19
+ 36.7100 60.8230 22.3410 C 0 0 0 0 0
20
+ 32.4610 61.8900 20.4250 N 0 0 0 0 0
21
+ 31.1190 62.4400 20.6220 C 0 0 0 0 0
22
+ 30.1970 61.4870 21.3990 C 0 0 0 0 0
23
+ 29.9950 60.3310 21.0110 O 0 0 0 0 0
24
+ 30.4950 62.7810 19.2600 C 0 0 0 0 0
25
+ 31.3300 63.6560 18.5160 O 0 0 0 0 0
26
+ 29.6350 61.9910 22.4940 N 0 0 0 0 0
27
+ 28.7600 61.1830 23.3220 C 0 0 0 0 0
28
+ 29.3390 61.0830 24.7220 C 0 0 0 0 0
29
+ 28.6550 60.6920 25.6700 O 0 0 0 0 0
30
+ 30.6200 61.4320 24.8370 N 0 0 0 0 0
31
+ 31.3370 61.4160 26.1120 C 0 0 0 0 0
32
+ 31.4460 62.8550 26.6300 C 0 0 0 0 0
33
+ 31.4080 63.8010 25.8420 O 0 0 0 0 0
34
+ 32.7270 60.8000 25.9220 C 0 0 0 0 0
35
+ 32.8700 59.2740 26.0570 C 0 0 0 0 0
36
+ 31.7880 58.5290 25.2950 C 0 0 0 0 0
37
+ 34.2480 58.8780 25.5560 C 0 0 0 0 0
38
+ 31.5850 63.0240 27.9430 N 0 0 0 0 0
39
+ 31.6520 64.3640 28.5220 C 0 0 0 0 0
40
+ 32.6460 64.5490 29.6790 C 0 0 0 0 0
41
+ 33.2570 63.5930 30.1550 O 0 0 0 0 0
42
+ 30.2580 64.7410 29.0170 C 0 0 0 0 0
43
+ 29.0730 64.1920 28.2110 C 0 0 0 0 0
44
+ 27.8400 64.0670 29.0950 C 0 0 0 0 0
45
+ 28.8000 65.0940 27.0260 C 0 0 0 0 0
46
+ 32.7990 65.8110 30.0820 N 0 0 0 0 0
47
+ 33.6120 66.3050 31.2230 C 0 0 0 0 0
48
+ 35.1050 66.3140 30.8550 C 0 0 0 0 0
49
+ 35.2920 66.8470 29.4410 C 0 0 0 0 0
50
+ 35.5450 65.0160 30.8110 O 0 0 0 0 0
51
+ 36.9040 64.7210 31.6430 P 0 0 0 0 0
52
+ 36.6380 65.1410 33.1260 O 0 0 0 0 0
53
+ 38.0790 65.5840 31.0150 O 0 0 0 0 0
54
+ 37.1420 63.1570 31.4630 O 0 0 0 0 0
55
+ 33.1920 67.7190 31.4320 C 0 0 0 0 0
56
+ 32.7230 68.3960 30.5180 O 0 0 0 0 0
57
+ 33.3550 68.1850 32.6770 N 0 0 0 0 0
58
+ 33.0080 69.5490 33.0560 C 0 0 0 0 0
59
+ 33.9490 70.4470 32.2760 C 0 0 0 0 0
60
+ 35.0580 70.0350 31.9150 O 0 0 0 0 0
61
+ 33.3130 69.5800 34.5530 C 0 0 0 0 0
62
+ 33.1300 68.1680 34.9740 C 0 0 0 0 0
63
+ 33.7710 67.4060 33.8570 C 0 0 0 0 0
64
+ 33.5090 71.6720 31.9740 N 0 0 0 0 0
65
+ 34.3740 72.5910 31.2330 C 0 0 0 0 0
66
+ 35.5410 72.9590 32.1430 C 0 0 0 0 0
67
+ 35.4100 72.9020 33.3650 O 0 0 0 0 0
68
+ 33.4490 73.7720 30.9430 C 0 0 0 0 0
69
+ 32.4720 73.7340 32.0980 C 0 0 0 0 0
70
+ 32.1840 72.2660 32.2240 C 0 0 0 0 0
71
+ 36.6820 73.3120 31.5650 N 0 0 0 0 0
72
+ 37.8380 73.6790 32.3760 C 0 0 0 0 0
73
+ 37.5240 74.8540 33.2970 C 0 0 0 0 0
74
+ 36.8320 75.7960 32.9170 O 0 0 0 0 0
75
+ 39.0250 74.0020 31.4760 C 0 0 0 0 0
76
+ 39.6770 72.7620 30.8890 C 0 0 0 0 0
77
+ 40.5920 72.0690 31.8830 C 0 0 0 0 0
78
+ 41.6450 72.5990 32.2430 O 0 0 0 0 0
79
+ 40.1940 70.8830 32.3380 N 0 0 0 0 0
80
+ 38.0350 74.7740 34.5180 N 0 0 0 0 0
81
+ 37.8130 75.7920 35.5420 C 0 0 0 0 0
82
+ 37.9600 75.0770 36.8980 C 0 0 0 0 0
83
+ 38.9030 74.4420 37.1430 O 0 0 0 0 0
84
+ 38.8490 76.9110 35.4690 C 0 0 0 0 0
85
+ 38.5190 78.0920 35.6160 O 0 0 0 0 0
86
+ 38.1810 73.1420 37.5300 P 0 0 0 0 0
87
+ 37.0890 72.9870 38.6650 O 0 0 0 0 0
88
+ 39.5600 72.4490 37.9420 O 0 0 0 0 0
89
+ 37.6200 72.6140 36.1060 O 0 0 0 0 0
90
+ 40.1020 76.5230 35.2500 N 0 0 0 0 0
91
+ 41.1840 77.4860 35.1610 C 0 0 0 0 0
92
+ 42.4060 76.9260 34.4510 C 0 0 0 0 0
93
+ 42.3350 75.7780 33.9530 O 0 0 0 0 0
94
+ 43.4360 77.6380 34.3870 O 0 0 0 0 0
95
+ 37.8613 64.6546 20.8857 H 0 0 0 0 0
96
+ 36.7969 65.6969 21.6324 H 0 0 0 0 0
97
+ 38.2970 65.4171 22.3019 H 0 0 0 0 0
98
+ 37.7585 63.1282 22.7184 H 0 0 0 0 0
99
+ 35.6564 65.0641 23.6810 H 0 0 0 0 0
100
+ 37.3420 64.6890 24.4557 H 0 0 0 0 0
101
+ 35.1278 62.7072 24.3625 H 0 0 0 0 0
102
+ 37.4728 63.2104 26.2310 H 0 0 0 0 0
103
+ 36.3136 61.8637 26.3487 H 0 0 0 0 0
104
+ 37.4036 61.9802 24.9454 H 0 0 0 0 0
105
+ 34.4537 63.4880 26.6163 H 0 0 0 0 0
106
+ 35.6129 64.8347 26.4986 H 0 0 0 0 0
107
+ 34.2078 64.7714 25.4065 H 0 0 0 0 0
108
+ 34.7475 61.3682 19.9499 H 0 0 0 0 0
109
+ 35.2871 59.1352 20.5657 H 0 0 0 0 0
110
+ 33.8914 59.2404 21.5718 H 0 0 0 0 0
111
+ 36.2374 58.7449 22.7712 H 0 0 0 0 0
112
+ 35.1827 59.8436 23.5389 H 0 0 0 0 0
113
+ 37.2329 61.1751 23.2302 H 0 0 0 0 0
114
+ 37.5434 60.5340 21.7006 H 0 0 0 0 0
115
+ 32.7286 61.5726 19.4933 H 0 0 0 0 0
116
+ 31.2230 63.3430 21.2235 H 0 0 0 0 0
117
+ 29.5382 63.2747 19.4300 H 0 0 0 0 0
118
+ 30.3682 61.8576 18.6949 H 0 0 0 0 0
119
+ 30.9159 63.8512 17.6722 H 0 0 0 0 0
120
+ 29.8219 62.9591 22.7552 H 0 0 0 0 0
121
+ 28.6727 60.1850 22.8926 H 0 0 0 0 0
122
+ 27.7742 61.6457 23.3685 H 0 0 0 0 0
123
+ 31.1229 61.7232 23.9987 H 0 0 0 0 0
124
+ 30.7969 60.8103 26.8397 H 0 0 0 0 0
125
+ 33.3387 61.2181 26.7215 H 0 0 0 0 0
126
+ 33.0029 61.0248 24.8917 H 0 0 0 0 0
127
+ 32.7538 58.9997 27.1055 H 0 0 0 0 0
128
+ 30.8101 58.8145 25.6828 H 0 0 0 0 0
129
+ 31.8493 58.7840 24.2370 H 0 0 0 0 0
130
+ 31.9307 57.4557 25.4202 H 0 0 0 0 0
131
+ 34.3521 59.1729 24.5118 H 0 0 0 0 0
132
+ 35.0087 59.3797 26.1541 H 0 0 0 0 0
133
+ 34.3687 57.7983 25.6437 H 0 0 0 0 0
134
+ 31.6455 62.2083 28.5524 H 0 0 0 0 0
135
+ 32.0181 65.0088 27.7231 H 0 0 0 0 0
136
+ 30.1953 65.8267 28.9440 H 0 0 0 0 0
137
+ 30.1669 64.3144 30.0159 H 0 0 0 0 0
138
+ 29.3221 63.1971 27.8419 H 0 0 0 0 0
139
+ 28.0534 63.3874 29.9200 H 0 0 0 0 0
140
+ 27.5766 65.0482 29.4898 H 0 0 0 0 0
141
+ 27.0103 63.6762 28.5060 H 0 0 0 0 0
142
+ 28.5624 66.0967 27.3814 H 0 0 0 0 0
143
+ 29.6838 65.1327 26.3893 H 0 0 0 0 0
144
+ 27.9579 64.6997 26.4573 H 0 0 0 0 0
145
+ 32.2997 66.5195 29.5443 H 0 0 0 0 0
146
+ 33.4685 65.6749 32.1008 H 0 0 0 0 0
147
+ 35.6383 66.9233 31.5847 H 0 0 0 0 0
148
+ 34.7538 66.2094 28.7396 H 0 0 0 0 0
149
+ 34.9024 67.8633 29.3827 H 0 0 0 0 0
150
+ 36.3532 66.8485 29.1920 H 0 0 0 0 0
151
+ 38.2252 65.3103 30.1065 H 0 0 0 0 0
152
+ 37.2990 62.9629 30.5360 H 0 0 0 0 0
153
+ 31.9831 69.8623 32.8571 H 0 0 0 0 0
154
+ 32.6635 70.2655 35.0973 H 0 0 0 0 0
155
+ 34.3144 69.9532 34.7674 H 0 0 0 0 0
156
+ 32.0839 67.9015 35.1251 H 0 0 0 0 0
157
+ 33.5748 67.9529 35.9456 H 0 0 0 0 0
158
+ 34.8529 67.3198 33.9581 H 0 0 0 0 0
159
+ 33.4637 66.3611 33.8149 H 0 0 0 0 0
160
+ 34.8086 72.2016 30.3124 H 0 0 0 0 0
161
+ 32.9581 73.6946 29.9729 H 0 0 0 0 0
162
+ 33.9838 74.7193 30.8743 H 0 0 0 0 0
163
+ 31.5783 74.3333 31.9241 H 0 0 0 0 0
164
+ 32.8711 74.1731 33.0123 H 0 0 0 0 0
165
+ 31.7623 71.9900 33.1905 H 0 0 0 0 0
166
+ 31.4164 71.9156 31.5340 H 0 0 0 0 0
167
+ 36.7514 73.3269 30.5475 H 0 0 0 0 0
168
+ 38.0935 72.8283 33.0078 H 0 0 0 0 0
169
+ 39.7717 74.5155 32.0816 H 0 0 0 0 0
170
+ 38.6592 74.6092 30.6480 H 0 0 0 0 0
171
+ 40.2773 73.0681 30.0322 H 0 0 0 0 0
172
+ 38.8877 72.0635 30.6110 H 0 0 0 0 0
173
+ 40.7684 70.3762 33.0116 H 0 0 0 0 0
174
+ 39.3147 70.4810 32.0131 H 0 0 0 0 0
175
+ 38.6094 73.9646 34.7530 H 0 0 0 0 0
176
+ 36.8318 76.2457 35.4024 H 0 0 0 0 0
177
+ 37.1456 74.3525 36.9036 H 0 0 0 0 0
178
+ 37.9946 75.8906 37.6226 H 0 0 0 0 0
179
+ 40.1977 72.5616 37.2333 H 0 0 0 0 0
180
+ 38.3001 72.7189 35.4366 H 0 0 0 0 0
181
+ 40.3065 75.5295 35.1425 H 0 0 0 0 0
182
+ 41.4787 77.7550 36.1754 H 0 0 0 0 0
183
+ 40.8258 78.3419 34.5889 H 0 0 0 0 0
184
+ 43.2739 78.4739 34.8304 H 0 0 0 0 0
185
+ 1 2 1 0 0 0
186
+ 2 3 1 0 0 0
187
+ 2 5 1 0 0 0
188
+ 3 4 2 0 0 0
189
+ 3 9 1 0 0 0
190
+ 5 6 1 0 0 0
191
+ 6 7 1 0 0 0
192
+ 6 8 1 0 0 0
193
+ 9 10 1 0 0 0
194
+ 9 15 1 0 0 0
195
+ 10 11 1 0 0 0
196
+ 10 13 1 0 0 0
197
+ 11 12 2 0 0 0
198
+ 11 16 1 0 0 0
199
+ 13 14 1 0 0 0
200
+ 14 15 1 0 0 0
201
+ 16 17 1 0 0 0
202
+ 17 18 1 0 0 0
203
+ 17 20 1 0 0 0
204
+ 18 19 2 0 0 0
205
+ 18 22 1 0 0 0
206
+ 20 21 1 0 0 0
207
+ 22 23 1 0 0 0
208
+ 23 24 1 0 0 0
209
+ 24 25 2 0 0 0
210
+ 24 26 1 0 0 0
211
+ 26 27 1 0 0 0
212
+ 27 28 1 0 0 0
213
+ 27 30 1 0 0 0
214
+ 28 29 2 0 0 0
215
+ 28 34 1 0 0 0
216
+ 30 31 1 0 0 0
217
+ 31 32 1 0 0 0
218
+ 31 33 1 0 0 0
219
+ 34 35 1 0 0 0
220
+ 35 36 1 0 0 0
221
+ 35 38 1 0 0 0
222
+ 36 37 2 0 0 0
223
+ 36 42 1 0 0 0
224
+ 38 39 1 0 0 0
225
+ 39 40 1 0 0 0
226
+ 39 41 1 0 0 0
227
+ 42 43 1 0 0 0
228
+ 43 44 1 0 0 0
229
+ 43 51 1 0 0 0
230
+ 44 45 1 0 0 0
231
+ 44 46 1 0 0 0
232
+ 46 47 1 0 0 0
233
+ 47 48 2 0 0 0
234
+ 47 49 1 0 0 0
235
+ 47 50 1 0 0 0
236
+ 51 52 2 0 0 0
237
+ 51 53 1 0 0 0
238
+ 53 54 1 0 0 0
239
+ 53 59 1 0 0 0
240
+ 54 55 1 0 0 0
241
+ 54 57 1 0 0 0
242
+ 55 56 2 0 0 0
243
+ 55 60 1 0 0 0
244
+ 57 58 1 0 0 0
245
+ 58 59 1 0 0 0
246
+ 60 61 1 0 0 0
247
+ 60 66 1 0 0 0
248
+ 61 62 1 0 0 0
249
+ 61 64 1 0 0 0
250
+ 62 63 2 0 0 0
251
+ 62 67 1 0 0 0
252
+ 64 65 1 0 0 0
253
+ 65 66 1 0 0 0
254
+ 67 68 1 0 0 0
255
+ 68 69 1 0 0 0
256
+ 68 71 1 0 0 0
257
+ 69 70 2 0 0 0
258
+ 69 76 1 0 0 0
259
+ 71 72 1 0 0 0
260
+ 72 73 1 0 0 0
261
+ 73 74 2 0 0 0
262
+ 73 75 1 0 0 0
263
+ 76 77 1 0 0 0
264
+ 77 78 1 0 0 0
265
+ 77 80 1 0 0 0
266
+ 78 79 1 0 0 0
267
+ 79 82 1 0 0 0
268
+ 80 81 2 0 0 0
269
+ 80 86 1 0 0 0
270
+ 82 83 2 0 0 0
271
+ 82 84 1 0 0 0
272
+ 82 85 1 0 0 0
273
+ 86 87 1 0 0 0
274
+ 87 88 1 0 0 0
275
+ 88 89 2 0 0 0
276
+ 88 90 1 0 0 0
277
+ 1 91 1 0 0 0
278
+ 1 92 1 0 0 0
279
+ 1 93 1 0 0 0
280
+ 2 94 1 0 0 0
281
+ 5 95 1 0 0 0
282
+ 5 96 1 0 0 0
283
+ 6 97 1 0 0 0
284
+ 7 98 1 0 0 0
285
+ 7 99 1 0 0 0
286
+ 7100 1 0 0 0
287
+ 8101 1 0 0 0
288
+ 8102 1 0 0 0
289
+ 8103 1 0 0 0
290
+ 10104 1 0 0 0
291
+ 13105 1 0 0 0
292
+ 13106 1 0 0 0
293
+ 14107 1 0 0 0
294
+ 14108 1 0 0 0
295
+ 15109 1 0 0 0
296
+ 15110 1 0 0 0
297
+ 16111 1 0 0 0
298
+ 17112 1 0 0 0
299
+ 20113 1 0 0 0
300
+ 20114 1 0 0 0
301
+ 21115 1 0 0 0
302
+ 22116 1 0 0 0
303
+ 23117 1 0 0 0
304
+ 23118 1 0 0 0
305
+ 26119 1 0 0 0
306
+ 27120 1 0 0 0
307
+ 30121 1 0 0 0
308
+ 30122 1 0 0 0
309
+ 31123 1 0 0 0
310
+ 32124 1 0 0 0
311
+ 32125 1 0 0 0
312
+ 32126 1 0 0 0
313
+ 33127 1 0 0 0
314
+ 33128 1 0 0 0
315
+ 33129 1 0 0 0
316
+ 34130 1 0 0 0
317
+ 35131 1 0 0 0
318
+ 38132 1 0 0 0
319
+ 38133 1 0 0 0
320
+ 39134 1 0 0 0
321
+ 40135 1 0 0 0
322
+ 40136 1 0 0 0
323
+ 40137 1 0 0 0
324
+ 41138 1 0 0 0
325
+ 41139 1 0 0 0
326
+ 41140 1 0 0 0
327
+ 42141 1 0 0 0
328
+ 43142 1 0 0 0
329
+ 44143 1 0 0 0
330
+ 45144 1 0 0 0
331
+ 45145 1 0 0 0
332
+ 45146 1 0 0 0
333
+ 49147 1 0 0 0
334
+ 50148 1 0 0 0
335
+ 54149 1 0 0 0
336
+ 57150 1 0 0 0
337
+ 57151 1 0 0 0
338
+ 58152 1 0 0 0
339
+ 58153 1 0 0 0
340
+ 59154 1 0 0 0
341
+ 59155 1 0 0 0
342
+ 61156 1 0 0 0
343
+ 64157 1 0 0 0
344
+ 64158 1 0 0 0
345
+ 65159 1 0 0 0
346
+ 65160 1 0 0 0
347
+ 66161 1 0 0 0
348
+ 66162 1 0 0 0
349
+ 67163 1 0 0 0
350
+ 68164 1 0 0 0
351
+ 71165 1 0 0 0
352
+ 71166 1 0 0 0
353
+ 72167 1 0 0 0
354
+ 72168 1 0 0 0
355
+ 75169 1 0 0 0
356
+ 75170 1 0 0 0
357
+ 76171 1 0 0 0
358
+ 77172 1 0 0 0
359
+ 78173 1 0 0 0
360
+ 78174 1 0 0 0
361
+ 84175 1 0 0 0
362
+ 85176 1 0 0 0
363
+ 86177 1 0 0 0
364
+ 87178 1 0 0 0
365
+ 87179 1 0 0 0
366
+ 90180 1 0 0 0
367
+ M END
368
+ $$$$
2ovq/2ovq_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2ovq/2ovq_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2prj/2prj_ligand.mol2 ADDED
@@ -0,0 +1,76 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:46 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 2prj_ligand
7
+ 30 30 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 33.9360 22.7760 27.7630 C.3 1 NBG 0.1719
14
+ 2 C2 33.9510 23.0930 26.2730 C.3 1 NBG 0.1308
15
+ 3 C3 32.6630 22.5660 25.6160 C.3 1 NBG 0.1138
16
+ 4 C4 32.4430 21.1000 25.9790 C.3 1 NBG 0.1119
17
+ 5 C5 32.3540 20.9620 27.5390 C.3 1 NBG 0.1127
18
+ 6 C6 32.1480 19.5350 27.9330 C.3 1 NBG 0.0730
19
+ 7 C7 35.5810 23.6360 29.2910 C.2 1 NBG 0.1749
20
+ 8 C8 37.1030 23.8370 29.5690 C.3 1 NBG 0.0257
21
+ 9 N1 35.2790 23.0300 28.1470 N.am 1 NBG -0.2586
22
+ 10 O3 32.7600 22.6940 24.2070 O.3 1 NBG -0.3864
23
+ 11 O2 34.0520 24.4820 26.0970 O.3 1 NBG -0.3844
24
+ 12 O4 31.2830 20.6510 25.3480 O.3 1 NBG -0.3865
25
+ 13 O5 33.5820 21.3990 28.1090 O.3 1 NBG -0.3436
26
+ 14 O6 33.2120 18.7960 27.3760 O.3 1 NBG -0.3924
27
+ 15 O7 34.7260 24.0190 30.0990 O.2 1 NBG -0.3973
28
+ 16 H1 33.2423 23.4546 28.2809 H 1 NBG 0.0896
29
+ 17 H2 34.8192 22.6049 25.8060 H 1 NBG 0.0668
30
+ 18 H3 31.8084 23.1578 25.9756 H 1 NBG 0.0647
31
+ 19 H4 33.2950 20.5038 25.6202 H 1 NBG 0.0647
32
+ 20 H5 31.5223 21.5753 27.9160 H 1 NBG 0.0647
33
+ 21 H6 31.1878 19.1694 27.5402 H 1 NBG 0.0584
34
+ 22 H7 32.1556 19.4408 29.0289 H 1 NBG 0.0584
35
+ 23 H8 37.2352 24.3446 30.5359 H 1 NBG 0.0467
36
+ 24 H9 37.5439 24.4505 28.7695 H 1 NBG 0.0467
37
+ 25 H10 37.6030 22.8576 29.5977 H 1 NBG 0.0467
38
+ 26 H11 36.0198 22.7446 27.5389 H 1 NBG 0.1877
39
+ 27 H12 32.8969 23.6067 23.9817 H 1 NBG 0.2100
40
+ 28 H13 34.0718 24.6818 25.1685 H 1 NBG 0.2101
41
+ 29 H14 30.5414 21.1624 25.6499 H 1 NBG 0.2100
42
+ 30 H15 34.0361 19.1234 27.7169 H 1 NBG 0.2095
43
+ @<TRIPOS>BOND
44
+ 1 1 2 1
45
+ 2 9 1 1
46
+ 3 1 13 1
47
+ 4 2 3 1
48
+ 5 2 11 1
49
+ 6 3 4 1
50
+ 7 3 10 1
51
+ 8 5 4 1
52
+ 9 4 12 1
53
+ 10 5 6 1
54
+ 11 13 5 1
55
+ 12 6 14 1
56
+ 13 7 8 1
57
+ 14 7 9 am
58
+ 15 7 15 2
59
+ 16 1 16 1
60
+ 17 2 17 1
61
+ 18 3 18 1
62
+ 19 4 19 1
63
+ 20 5 20 1
64
+ 21 6 21 1
65
+ 22 6 22 1
66
+ 23 8 23 1
67
+ 24 8 24 1
68
+ 25 8 25 1
69
+ 26 9 26 1
70
+ 27 10 27 1
71
+ 28 11 28 1
72
+ 29 12 29 1
73
+ 30 14 30 1
74
+ @<TRIPOS>SUBSTRUCTURE
75
+ 1 NBG 1
76
+
2prj/2prj_ligand.sdf ADDED
@@ -0,0 +1,66 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 2prj_ligand
2
+ -I-interpret-
3
+
4
+ 30 30 0 0 0 0 0 0 0 0999 V2000
5
+ 33.9360 22.7760 27.7630 C 0 0 0 0 0
6
+ 33.9510 23.0930 26.2730 C 0 0 0 0 0
7
+ 32.6630 22.5660 25.6160 C 0 0 0 0 0
8
+ 32.4430 21.1000 25.9790 C 0 0 0 0 0
9
+ 32.3540 20.9620 27.5390 C 0 0 0 0 0
10
+ 32.1480 19.5350 27.9330 C 0 0 0 0 0
11
+ 35.5810 23.6360 29.2910 C 0 0 0 0 0
12
+ 37.1030 23.8370 29.5690 C 0 0 0 0 0
13
+ 35.2790 23.0300 28.1470 N 0 0 0 0 0
14
+ 32.7600 22.6940 24.2070 O 0 0 0 0 0
15
+ 34.0520 24.4820 26.0970 O 0 0 0 0 0
16
+ 31.2830 20.6510 25.3480 O 0 0 0 0 0
17
+ 33.5820 21.3990 28.1090 O 0 0 0 0 0
18
+ 33.2120 18.7960 27.3760 O 0 0 0 0 0
19
+ 34.7260 24.0190 30.0990 O 0 0 0 0 0
20
+ 33.1725 23.3686 28.2669 H 0 0 0 0 0
21
+ 34.8066 22.6083 25.8028 H 0 0 0 0 0
22
+ 31.8189 23.1513 25.9806 H 0 0 0 0 0
23
+ 33.2754 20.4841 25.6387 H 0 0 0 0 0
24
+ 31.5156 21.5619 27.8930 H 0 0 0 0 0
25
+ 31.1896 19.1679 27.5658 H 0 0 0 0 0
26
+ 32.1337 19.4326 29.0181 H 0 0 0 0 0
27
+ 37.3144 24.9011 29.6744 H 0 0 0 0 0
28
+ 37.3747 23.3185 30.4885 H 0 0 0 0 0
29
+ 37.6796 23.4314 28.7376 H 0 0 0 0 0
30
+ 36.0346 22.7389 27.5267 H 0 0 0 0 0
31
+ 32.8984 23.6163 23.9794 H 0 0 0 0 0
32
+ 34.8585 24.7980 26.5108 H 0 0 0 0 0
33
+ 31.3773 20.7520 24.3980 H 0 0 0 0 0
34
+ 33.1133 17.8699 27.6089 H 0 0 0 0 0
35
+ 1 2 1 0 0 0
36
+ 9 1 1 0 0 0
37
+ 1 13 1 0 0 0
38
+ 2 3 1 0 0 0
39
+ 2 11 1 0 0 0
40
+ 3 4 1 0 0 0
41
+ 3 10 1 0 0 0
42
+ 5 4 1 0 0 0
43
+ 4 12 1 0 0 0
44
+ 5 6 1 0 0 0
45
+ 13 5 1 0 0 0
46
+ 6 14 1 0 0 0
47
+ 7 8 1 0 0 0
48
+ 7 9 1 0 0 0
49
+ 7 15 2 0 0 0
50
+ 1 16 1 0 0 0
51
+ 2 17 1 0 0 0
52
+ 3 18 1 0 0 0
53
+ 4 19 1 0 0 0
54
+ 5 20 1 0 0 0
55
+ 6 21 1 0 0 0
56
+ 6 22 1 0 0 0
57
+ 8 23 1 0 0 0
58
+ 8 24 1 0 0 0
59
+ 8 25 1 0 0 0
60
+ 9 26 1 0 0 0
61
+ 10 27 1 0 0 0
62
+ 11 28 1 0 0 0
63
+ 12 29 1 0 0 0
64
+ 14 30 1 0 0 0
65
+ M END
66
+ $$$$
2prj/2prj_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff