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THU-ATOM
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PDBbind_test

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Add batch 12

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  1. 6iby/6iby_ligand.mol2 +149 -0
  2. 6iby/6iby_ligand.sdf +139 -0
  3. 6iby/6iby_protein_alphafold_aligned_tr_fix.pdb +0 -0
  4. 6iby/6iby_protein_esmfold_aligned_tr_fix.pdb +0 -0
  5. 6iby/6iby_protein_processed_fix.pdb +0 -0
  6. 6iby/6iby_rdkit_ligand.pdb +101 -0
  7. 6ibz/6ibz_ligand.mol2 +143 -0
  8. 6ibz/6ibz_ligand.sdf +133 -0
  9. 6ibz/6ibz_protein_alphafold_aligned_tr_fix.pdb +0 -0
  10. 6ibz/6ibz_protein_esmfold_aligned_tr_fix.pdb +0 -0
  11. 6ibz/6ibz_protein_processed_fix.pdb +0 -0
  12. 6ibz/6ibz_rdkit_ligand.pdb +100 -0
  13. 6ic0/6ic0_ligand.mol2 +133 -0
  14. 6ic0/6ic0_ligand.sdf +123 -0
  15. 6ic0/6ic0_protein_alphafold_aligned_tr_fix.pdb +0 -0
  16. 6ic0/6ic0_protein_esmfold_aligned_tr_fix.pdb +0 -0
  17. 6ic0/6ic0_protein_processed_fix.pdb +0 -0
  18. 6ic0/6ic0_rdkit_ligand.pdb +93 -0
  19. 6inz/6inz_ligand.mol2 +109 -0
  20. 6inz/6inz_ligand.sdf +101 -0
  21. 6inz/6inz_protein_alphafold_aligned_tr_fix.pdb +0 -0
  22. 6inz/6inz_protein_esmfold_aligned_tr_fix.pdb +0 -0
  23. 6inz/6inz_protein_processed_fix.pdb +0 -0
  24. 6inz/6inz_rdkit_ligand.pdb +70 -0
  25. 6iql/6iql_ligand.mol2 +105 -0
  26. 6iql/6iql_ligand.sdf +93 -0
  27. 6iql/6iql_protein_alphafold_aligned_tr_fix.pdb +0 -0
  28. 6iql/6iql_protein_esmfold_aligned_tr_fix.pdb +0 -0
  29. 6iql/6iql_protein_processed_fix.pdb +0 -0
  30. 6iql/6iql_rdkit_ligand.pdb +65 -0
  31. 6izq/6izq_ligand.mol2 +99 -0
  32. 6izq/6izq_ligand.sdf +89 -0
  33. 6izq/6izq_protein_alphafold_aligned_tr_fix.pdb +0 -0
  34. 6izq/6izq_protein_esmfold_aligned_tr_fix.pdb +0 -0
  35. 6izq/6izq_protein_processed_fix.pdb +0 -0
  36. 6izq/6izq_rdkit_ligand.pdb +60 -0
  37. 6j06/6j06_ligand.mol2 +90 -0
  38. 6j06/6j06_ligand.sdf +86 -0
  39. 6j06/6j06_protein_alphafold_aligned_tr_fix.pdb +0 -0
  40. 6j06/6j06_protein_esmfold_aligned_tr_fix.pdb +0 -0
  41. 6j06/6j06_protein_processed_fix.pdb +0 -0
  42. 6j06/6j06_rdkit_ligand.pdb +62 -0
  43. 6j9w/6j9w_ligand.mol2 +107 -0
  44. 6j9w/6j9w_ligand.sdf +97 -0
  45. 6j9w/6j9w_protein_alphafold_aligned_tr_fix.pdb +0 -0
  46. 6j9w/6j9w_protein_esmfold_aligned_tr_fix.pdb +0 -0
  47. 6j9w/6j9w_protein_processed_fix.pdb +0 -0
  48. 6j9w/6j9w_rdkit_ligand.pdb +68 -0
  49. 6j9y/6j9y_ligand.mol2 +107 -0
  50. 6j9y/6j9y_ligand.sdf +97 -0
6iby/6iby_ligand.mol2 ADDED
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6iby/6iby_ligand.sdf ADDED
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+ $$$$
6iby/6iby_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6iby/6iby_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6iby/6iby_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6iby/6iby_rdkit_ligand.pdb ADDED
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+ HETATM 23 C17 UNL 1 5.123 0.166 -3.802 1.00 0.00 C
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+ HETATM 24 N6 UNL 1 4.734 0.319 -2.512 1.00 0.00 N
26
+ HETATM 25 C18 UNL 1 3.440 0.269 -2.164 1.00 0.00 C
27
+ HETATM 26 C19 UNL 1 3.075 0.428 -0.842 1.00 0.00 C
28
+ HETATM 27 C20 UNL 1 4.067 0.655 0.213 1.00 0.00 C
29
+ HETATM 28 C21 UNL 1 5.232 -0.094 0.278 1.00 0.00 C
30
+ HETATM 29 C22 UNL 1 6.188 0.090 1.253 1.00 0.00 C
31
+ HETATM 30 N7 UNL 1 7.382 -0.527 1.495 1.00 0.00 N
32
+ HETATM 31 C23 UNL 1 7.939 -1.597 0.704 1.00 0.00 C
33
+ HETATM 32 C24 UNL 1 7.953 0.010 2.572 1.00 0.00 C
34
+ HETATM 33 C25 UNL 1 7.099 1.003 3.036 1.00 0.00 C
35
+ HETATM 34 C26 UNL 1 5.991 1.063 2.221 1.00 0.00 C
36
+ HETATM 35 C27 UNL 1 4.830 1.836 2.185 1.00 0.00 C
37
+ HETATM 36 C28 UNL 1 3.904 1.614 1.190 1.00 0.00 C
38
+ HETATM 37 H1 UNL 1 -6.535 -1.012 -1.321 1.00 0.00 H
39
+ HETATM 38 H2 UNL 1 -7.328 0.495 -1.978 1.00 0.00 H
40
+ HETATM 39 H3 UNL 1 -8.130 -1.185 0.274 1.00 0.00 H
41
+ HETATM 40 H4 UNL 1 -8.810 0.448 -0.248 1.00 0.00 H
42
+ HETATM 41 H5 UNL 1 -6.666 -0.132 1.718 1.00 0.00 H
43
+ HETATM 42 H6 UNL 1 -8.162 0.614 3.126 1.00 0.00 H
44
+ HETATM 43 H7 UNL 1 -8.352 2.117 2.173 1.00 0.00 H
45
+ HETATM 44 H8 UNL 1 -9.307 0.583 1.771 1.00 0.00 H
46
+ HETATM 45 H9 UNL 1 -5.855 2.046 1.363 1.00 0.00 H
47
+ HETATM 46 H10 UNL 1 -7.197 2.296 0.127 1.00 0.00 H
48
+ HETATM 47 H11 UNL 1 -5.325 1.534 -1.191 1.00 0.00 H
49
+ HETATM 48 H12 UNL 1 -5.033 -0.825 0.752 1.00 0.00 H
50
+ HETATM 49 H13 UNL 1 -3.707 -1.994 1.460 1.00 0.00 H
51
+ HETATM 50 H14 UNL 1 -2.046 -3.498 2.323 1.00 0.00 H
52
+ HETATM 51 H15 UNL 1 0.886 -1.751 -0.068 1.00 0.00 H
53
+ HETATM 52 H16 UNL 1 -1.239 0.745 -1.718 1.00 0.00 H
54
+ HETATM 53 H17 UNL 1 1.440 0.496 0.509 1.00 0.00 H
55
+ HETATM 54 H18 UNL 1 0.440 -0.168 -3.602 1.00 0.00 H
56
+ HETATM 55 H19 UNL 1 4.503 -0.168 -5.816 1.00 0.00 H
57
+ HETATM 56 H20 UNL 1 6.163 0.206 -4.091 1.00 0.00 H
58
+ HETATM 57 H21 UNL 1 5.407 -0.856 -0.462 1.00 0.00 H
59
+ HETATM 58 H22 UNL 1 8.761 -2.091 1.251 1.00 0.00 H
60
+ HETATM 59 H23 UNL 1 7.131 -2.317 0.452 1.00 0.00 H
61
+ HETATM 60 H24 UNL 1 8.315 -1.172 -0.241 1.00 0.00 H
62
+ HETATM 61 H25 UNL 1 8.893 -0.211 3.067 1.00 0.00 H
63
+ HETATM 62 H26 UNL 1 7.248 1.639 3.890 1.00 0.00 H
64
+ HETATM 63 H27 UNL 1 4.721 2.582 2.960 1.00 0.00 H
65
+ HETATM 64 H28 UNL 1 3.011 2.210 1.164 1.00 0.00 H
66
+ CONECT 1 2 6 37 38
67
+ CONECT 2 3 39 40
68
+ CONECT 3 4 5 41
69
+ CONECT 4 42 43 44
70
+ CONECT 5 6 45 46
71
+ CONECT 6 7 47
72
+ CONECT 7 8 48
73
+ CONECT 8 9 9 10
74
+ CONECT 10 11 11 15
75
+ CONECT 11 12 49
76
+ CONECT 12 13 13 50
77
+ CONECT 13 14
78
+ CONECT 14 15 15 51
79
+ CONECT 15 16
80
+ CONECT 16 17 52
81
+ CONECT 17 18 18 19
82
+ CONECT 18 26 53
83
+ CONECT 19 20 20 54
84
+ CONECT 20 21 25
85
+ CONECT 21 22 22
86
+ CONECT 22 23 55
87
+ CONECT 23 24 24 56
88
+ CONECT 24 25
89
+ CONECT 25 26 26
90
+ CONECT 26 27
91
+ CONECT 27 28 28 36
92
+ CONECT 28 29 57
93
+ CONECT 29 30 34 34
94
+ CONECT 30 31 32
95
+ CONECT 31 58 59 60
96
+ CONECT 32 33 33 61
97
+ CONECT 33 34 62
98
+ CONECT 34 35
99
+ CONECT 35 36 36 63
100
+ CONECT 36 64
101
+ END
6ibz/6ibz_ligand.mol2 ADDED
@@ -0,0 +1,143 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:10:53 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6ibz_ligand
7
+ 61 66 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
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14
+ 2 CAI 93.0260 52.3700 268.9760 C.ar 1 HAW 0.0681
15
+ 3 NAT 92.5150 52.9520 270.0570 N.pl3 1 HAW -0.2674
16
+ 4 CAU 91.4370 52.3910 270.8930 C.3 1 HAW 0.0409
17
+ 5 CAS 93.1080 54.1290 270.2420 C.2 1 HAW 0.0256
18
+ 6 CAR 94.0050 54.2710 269.2840 C.2 1 HAW -0.0617
19
+ 7 CAJ 93.9620 53.1900 268.4930 C.ar 1 HAW -0.0257
20
+ 8 CAK 94.6800 52.8610 267.4100 C.ar 1 HAW -0.0732
21
+ 9 CAL 94.4360 51.6590 266.7700 C.ar 1 HAW -0.0694
22
+ 10 CAG 93.4460 50.8030 267.2660 C.ar 1 HAW -0.0275
23
+ 11 CAC 93.1440 49.5660 266.6590 C.ar 1 HAW 0.0034
24
+ 12 CAB 91.8320 49.2820 266.2680 C.ar 1 HAW -0.0187
25
+ 13 CAD 94.1330 48.6220 266.4540 C.ar 1 HAW 0.0738
26
+ 14 NAP 95.4010 48.8880 266.8480 N.ar 1 HAW -0.2745
27
+ 15 CAO 96.4280 47.9650 266.6600 C.ar 1 HAW 0.0381
28
+ 16 CAN 96.1090 46.7570 266.0590 C.ar 1 HAW 0.0363
29
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30
+ 18 CAE 93.8030 47.4020 265.8650 C.ar 1 HAW 0.0606
31
+ 19 CAF 92.4860 47.1170 265.4570 C.ar 1 HAW -0.0152
32
+ 20 CAA 91.4720 48.0730 265.6510 C.ar 1 HAW 0.0679
33
+ 21 NAQ 90.1530 47.8900 265.3550 N.pl3 1 HAW -0.2695
34
+ 22 CAV 89.7180 47.2030 264.2970 C.ar 1 HAW 0.0867
35
+ 23 CBA 90.4320 47.1710 263.1030 C.ar 1 HAW -0.0373
36
+ 24 CAZ 89.9520 46.4710 262.0050 C.ar 1 HAW -0.0719
37
+ 25 CAY 88.7560 45.8000 262.1030 C.ar 1 HAW -0.0720
38
+ 26 CAX 88.0460 45.8370 263.2890 C.ar 1 HAW -0.0452
39
+ 27 CAW 88.4990 46.5300 264.3930 C.ar 1 HAW 0.1302
40
+ 28 SBB 87.4620 46.4360 265.8300 S.o2 1 HAW 0.0674
41
+ 29 OBC 86.0250 46.3180 265.3930 O.2 1 HAW -0.1519
42
+ 30 OBD 87.5530 47.7250 266.6200 O.2 1 HAW -0.1519
43
+ 31 NBE 87.9190 45.1210 266.7730 N.am 1 HAW -0.2355
44
+ 32 CBF 89.3470 45.1840 267.1860 C.3 1 HAW 0.0709
45
+ 33 CBG 89.7190 44.2360 268.1880 C.ar 1 HAW 0.0286
46
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47
+ 35 NBI 91.4670 42.9010 269.2970 N.ar 1 HAW -0.2698
48
+ 36 CBJ 90.5390 42.3320 270.1710 C.ar 1 HAW 0.0831
49
+ 37 NBK 89.1950 42.7250 270.0520 N.ar 1 HAW -0.2698
50
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51
+ 39 H1 91.9852 50.5601 268.8194 H 1 HAW 0.0563
52
+ 40 H2 91.2147 53.0837 271.7181 H 1 HAW 0.0566
53
+ 41 H3 91.7579 51.4224 271.3038 H 1 HAW 0.0566
54
+ 42 H4 90.5344 52.2487 270.2806 H 1 HAW 0.0566
55
+ 43 H5 92.8931 54.8425 271.0362 H 1 HAW 0.0948
56
+ 44 H6 94.6694 55.1245 269.1575 H 1 HAW 0.0295
57
+ 45 H7 95.4462 53.5318 267.0384 H 1 HAW 0.0541
58
+ 46 H8 95.0071 51.3823 265.8912 H 1 HAW 0.0529
59
+ 47 H9 91.0626 50.0241 266.4482 H 1 HAW 0.0621
60
+ 48 H10 97.4424 48.1842 266.9732 H 1 HAW 0.0900
61
+ 49 H11 96.8789 46.0130 265.8897 H 1 HAW 0.0931
62
+ 50 H12 92.2540 46.1642 264.9950 H 1 HAW 0.0510
63
+ 51 H13 89.4522 48.3063 265.9847 H 1 HAW 0.2106
64
+ 52 H14 91.3755 47.6997 263.0296 H 1 HAW 0.0532
65
+ 53 H15 90.5148 46.4534 261.0787 H 1 HAW 0.0586
66
+ 54 H16 88.3716 45.2449 261.2550 H 1 HAW 0.0516
67
+ 55 H17 87.1038 45.3048 263.3536 H 1 HAW 0.0606
68
+ 56 H18 87.2995 44.3786 267.0281 H 1 HAW 0.1701
69
+ 57 H19 89.5469 46.1926 267.5770 H 1 HAW 0.0664
70
+ 58 H20 89.9695 45.0054 266.2969 H 1 HAW 0.0664
71
+ 59 H21 91.7960 44.2690 267.6551 H 1 HAW 0.0881
72
+ 60 H22 90.8457 41.6093 270.9185 H 1 HAW 0.1071
73
+ 61 H23 87.7475 43.9532 269.0089 H 1 HAW 0.0881
74
+ @<TRIPOS>BOND
75
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76
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77
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78
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79
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81
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82
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83
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84
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85
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86
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87
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88
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89
+ 15 12 20 ar
90
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91
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92
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93
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94
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96
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98
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100
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101
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102
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103
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104
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105
+ 31 26 27 ar
106
+ 32 27 28 1
107
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108
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109
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110
+ 36 31 32 1
111
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112
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113
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114
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115
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116
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117
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118
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119
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120
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121
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122
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123
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125
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126
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127
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135
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137
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138
+ 64 34 59 1
139
+ 65 36 60 1
140
+ 66 38 61 1
141
+ @<TRIPOS>SUBSTRUCTURE
142
+ 1 HAW 1
143
+
6ibz/6ibz_ligand.sdf ADDED
@@ -0,0 +1,133 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6ibz_ligand
2
+ -I-interpret-
3
+
4
+ 61 66 0 0 0 0 0 0 0 0999 V2000
5
+ 92.7520 51.2020 268.4010 C 0 0 0 0 0
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+ 93.0260 52.3700 268.9760 C 0 0 0 0 0
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11
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12
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13
+ 94.4360 51.6590 266.7700 C 0 0 0 0 0
14
+ 93.4460 50.8030 267.2660 C 0 0 0 0 0
15
+ 93.1440 49.5660 266.6590 C 0 0 0 0 0
16
+ 91.8320 49.2820 266.2680 C 0 0 0 0 0
17
+ 94.1330 48.6220 266.4540 C 0 0 0 0 0
18
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19
+ 96.4280 47.9650 266.6600 C 0 0 0 0 0
20
+ 96.1090 46.7570 266.0590 C 0 0 0 0 0
21
+ 94.7850 46.5020 265.6710 N 0 0 0 0 0
22
+ 93.8030 47.4020 265.8650 C 0 0 0 0 0
23
+ 92.4860 47.1170 265.4570 C 0 0 0 0 0
24
+ 91.4720 48.0730 265.6510 C 0 0 0 0 0
25
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26
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27
+ 90.4320 47.1710 263.1030 C 0 0 0 0 0
28
+ 89.9520 46.4710 262.0050 C 0 0 0 0 0
29
+ 88.7560 45.8000 262.1030 C 0 0 0 0 0
30
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31
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32
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33
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34
+ 87.5530 47.7250 266.6200 O 0 0 0 0 0
35
+ 87.9190 45.1210 266.7730 N 0 0 0 0 0
36
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37
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47
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48
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49
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50
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51
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52
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53
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54
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55
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56
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57
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62
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64
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65
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66
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97
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98
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99
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100
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101
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102
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103
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104
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105
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106
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107
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108
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109
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110
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111
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112
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113
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117
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118
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119
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127
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128
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129
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130
+ 36 60 1 0 0 0
131
+ 38 61 1 0 0 0
132
+ M END
133
+ $$$$
6ibz/6ibz_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6ibz/6ibz_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6ibz/6ibz_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6ibz/6ibz_rdkit_ligand.pdb ADDED
@@ -0,0 +1,100 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6ibz_ligand
2
+ HETATM 1 C1 UNL 1 -4.824 0.841 -0.129 1.00 0.00 C
3
+ HETATM 2 C2 UNL 1 -5.747 1.837 -0.369 1.00 0.00 C
4
+ HETATM 3 N1 UNL 1 -6.895 2.175 0.255 1.00 0.00 N
5
+ HETATM 4 C3 UNL 1 -7.458 1.508 1.414 1.00 0.00 C
6
+ HETATM 5 C4 UNL 1 -7.408 3.229 -0.391 1.00 0.00 C
7
+ HETATM 6 C5 UNL 1 -6.589 3.586 -1.449 1.00 0.00 C
8
+ HETATM 7 C6 UNL 1 -5.531 2.701 -1.436 1.00 0.00 C
9
+ HETATM 8 C7 UNL 1 -4.406 2.536 -2.218 1.00 0.00 C
10
+ HETATM 9 C8 UNL 1 -3.499 1.529 -1.953 1.00 0.00 C
11
+ HETATM 10 C9 UNL 1 -3.701 0.657 -0.889 1.00 0.00 C
12
+ HETATM 11 C10 UNL 1 -2.744 -0.422 -0.593 1.00 0.00 C
13
+ HETATM 12 C11 UNL 1 -1.386 -0.203 -0.584 1.00 0.00 C
14
+ HETATM 13 C12 UNL 1 -3.253 -1.674 -0.321 1.00 0.00 C
15
+ HETATM 14 N2 UNL 1 -4.583 -1.902 -0.326 1.00 0.00 N
16
+ HETATM 15 C13 UNL 1 -5.094 -3.123 -0.061 1.00 0.00 C
17
+ HETATM 16 C14 UNL 1 -4.215 -4.138 0.217 1.00 0.00 C
18
+ HETATM 17 N3 UNL 1 -2.877 -3.908 0.222 1.00 0.00 N
19
+ HETATM 18 C15 UNL 1 -2.368 -2.692 -0.042 1.00 0.00 C
20
+ HETATM 19 C16 UNL 1 -1.002 -2.461 -0.036 1.00 0.00 C
21
+ HETATM 20 C17 UNL 1 -0.465 -1.221 -0.304 1.00 0.00 C
22
+ HETATM 21 N4 UNL 1 0.922 -0.926 -0.340 1.00 0.00 N
23
+ HETATM 22 C18 UNL 1 1.779 -1.258 0.726 1.00 0.00 C
24
+ HETATM 23 C19 UNL 1 1.319 -1.839 1.898 1.00 0.00 C
25
+ HETATM 24 C20 UNL 1 2.172 -2.187 2.917 1.00 0.00 C
26
+ HETATM 25 C21 UNL 1 3.505 -1.964 2.790 1.00 0.00 C
27
+ HETATM 26 C22 UNL 1 3.961 -1.384 1.620 1.00 0.00 C
28
+ HETATM 27 C23 UNL 1 3.142 -1.019 0.575 1.00 0.00 C
29
+ HETATM 28 S1 UNL 1 3.700 -0.307 -0.881 1.00 0.00 S
30
+ HETATM 29 O1 UNL 1 2.962 1.026 -1.041 1.00 0.00 O
31
+ HETATM 30 O2 UNL 1 3.309 -1.152 -2.062 1.00 0.00 O
32
+ HETATM 31 N5 UNL 1 5.345 0.037 -0.997 1.00 0.00 N
33
+ HETATM 32 C24 UNL 1 5.892 0.978 -0.083 1.00 0.00 C
34
+ HETATM 33 C25 UNL 1 7.346 1.153 -0.326 1.00 0.00 C
35
+ HETATM 34 C26 UNL 1 8.222 0.342 0.350 1.00 0.00 C
36
+ HETATM 35 N6 UNL 1 9.540 0.510 0.119 1.00 0.00 N
37
+ HETATM 36 C27 UNL 1 9.995 1.435 -0.742 1.00 0.00 C
38
+ HETATM 37 N7 UNL 1 9.142 2.239 -1.414 1.00 0.00 N
39
+ HETATM 38 C28 UNL 1 7.803 2.099 -1.206 1.00 0.00 C
40
+ HETATM 39 H1 UNL 1 -5.031 0.189 0.715 1.00 0.00 H
41
+ HETATM 40 H2 UNL 1 -8.288 2.077 1.836 1.00 0.00 H
42
+ HETATM 41 H3 UNL 1 -6.620 1.397 2.161 1.00 0.00 H
43
+ HETATM 42 H4 UNL 1 -7.724 0.471 1.108 1.00 0.00 H
44
+ HETATM 43 H5 UNL 1 -8.332 3.751 -0.144 1.00 0.00 H
45
+ HETATM 44 H6 UNL 1 -6.702 4.384 -2.170 1.00 0.00 H
46
+ HETATM 45 H7 UNL 1 -4.254 3.208 -3.035 1.00 0.00 H
47
+ HETATM 46 H8 UNL 1 -2.614 1.406 -2.575 1.00 0.00 H
48
+ HETATM 47 H9 UNL 1 -1.007 0.779 -0.799 1.00 0.00 H
49
+ HETATM 48 H10 UNL 1 -6.169 -3.303 -0.066 1.00 0.00 H
50
+ HETATM 49 H11 UNL 1 -4.628 -5.116 0.429 1.00 0.00 H
51
+ HETATM 50 H12 UNL 1 -0.332 -3.285 0.171 1.00 0.00 H
52
+ HETATM 51 H13 UNL 1 1.261 -0.460 -1.198 1.00 0.00 H
53
+ HETATM 52 H14 UNL 1 0.238 -2.010 2.020 1.00 0.00 H
54
+ HETATM 53 H15 UNL 1 1.779 -2.634 3.807 1.00 0.00 H
55
+ HETATM 54 H16 UNL 1 4.238 -2.217 3.562 1.00 0.00 H
56
+ HETATM 55 H17 UNL 1 5.008 -1.237 1.540 1.00 0.00 H
57
+ HETATM 56 H18 UNL 1 5.960 -0.750 -1.255 1.00 0.00 H
58
+ HETATM 57 H19 UNL 1 5.434 1.984 -0.376 1.00 0.00 H
59
+ HETATM 58 H20 UNL 1 5.640 0.881 0.969 1.00 0.00 H
60
+ HETATM 59 H21 UNL 1 7.893 -0.427 1.063 1.00 0.00 H
61
+ HETATM 60 H22 UNL 1 11.084 1.509 -0.875 1.00 0.00 H
62
+ HETATM 61 H23 UNL 1 7.153 2.763 -1.763 1.00 0.00 H
63
+ CONECT 1 2 2 10 39
64
+ CONECT 2 3 7
65
+ CONECT 3 4 5
66
+ CONECT 4 40 41 42
67
+ CONECT 5 6 6 43
68
+ CONECT 6 7 44
69
+ CONECT 7 8 8
70
+ CONECT 8 9 45
71
+ CONECT 9 10 10 46
72
+ CONECT 10 11
73
+ CONECT 11 12 12 13
74
+ CONECT 12 20 47
75
+ CONECT 13 14 14 18
76
+ CONECT 14 15
77
+ CONECT 15 16 16 48
78
+ CONECT 16 17 49
79
+ CONECT 17 18 18
80
+ CONECT 18 19
81
+ CONECT 19 20 20 50
82
+ CONECT 20 21
83
+ CONECT 21 22 51
84
+ CONECT 22 23 23 27
85
+ CONECT 23 24 52
86
+ CONECT 24 25 25 53
87
+ CONECT 25 26 54
88
+ CONECT 26 27 27 55
89
+ CONECT 27 28
90
+ CONECT 28 29 29 30 30
91
+ CONECT 28 31
92
+ CONECT 31 32 56
93
+ CONECT 32 33 57 58
94
+ CONECT 33 34 34 38
95
+ CONECT 34 35 59
96
+ CONECT 35 36 36
97
+ CONECT 36 37 60
98
+ CONECT 37 38 38
99
+ CONECT 38 61
100
+ END
6ic0/6ic0_ligand.mol2 ADDED
@@ -0,0 +1,133 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:10:53 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6ic0_ligand
7
+ 56 61 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 CAH 142.5440 -37.3750 266.1920 C.ar 1 HAK -0.0333
14
+ 2 CAI 142.7490 -36.1590 266.7340 C.ar 1 HAK 0.0681
15
+ 3 NAT 142.1910 -35.5500 267.7820 N.pl3 1 HAK -0.2674
16
+ 4 CAU 141.1520 -36.1070 268.6510 C.3 1 HAK 0.0409
17
+ 5 CAS 142.7300 -34.3420 267.8880 C.2 1 HAK 0.0256
18
+ 6 CAR 143.6340 -34.1770 266.9160 C.2 1 HAK -0.0617
19
+ 7 CAJ 143.6330 -35.2970 266.1950 C.ar 1 HAK -0.0257
20
+ 8 CAK 144.3520 -35.6460 265.1330 C.ar 1 HAK -0.0732
21
+ 9 CAL 144.1700 -36.8850 264.5280 C.ar 1 HAK -0.0694
22
+ 10 CAG 143.2490 -37.7830 265.0560 C.ar 1 HAK -0.0275
23
+ 11 CAC 143.0430 -39.0370 264.4370 C.ar 1 HAK 0.0036
24
+ 12 CAB 141.7450 -39.3450 263.9910 C.ar 1 HAK -0.0180
25
+ 13 CAD 144.0600 -39.9840 264.2110 C.ar 1 HAK 0.0740
26
+ 14 NAP 145.3320 -39.7170 264.5980 N.ar 1 HAK -0.2743
27
+ 15 CAO 146.3270 -40.6600 264.3630 C.ar 1 HAK 0.0383
28
+ 16 CAN 145.9990 -41.8450 263.7190 C.ar 1 HAK 0.0365
29
+ 17 NAM 144.6760 -42.0900 263.3200 N.ar 1 HAK -0.2794
30
+ 18 CAE 143.7220 -41.2030 263.5630 C.ar 1 HAK 0.0611
31
+ 19 CAF 142.4200 -41.5030 263.1470 C.ar 1 HAK -0.0142
32
+ 20 CAA 141.4080 -40.5470 263.3430 C.ar 1 HAK 0.0710
33
+ 21 NAQ 140.0950 -40.7130 263.0620 N.pl3 1 HAK -0.2606
34
+ 22 CAV 139.6100 -41.3350 261.9810 C.ar 1 HAK 0.1095
35
+ 23 CBA 140.3840 -41.5270 260.8360 C.ar 1 HAK 0.0396
36
+ 24 NAZ 139.8770 -42.1450 259.7110 N.ar 1 HAK -0.3037
37
+ 25 CAY 138.5600 -42.5340 259.7080 C.ar 1 HAK 0.0041
38
+ 26 CAX 137.7790 -42.3360 260.8360 C.ar 1 HAK -0.0242
39
+ 27 CAW 138.2600 -41.7390 262.0050 C.ar 1 HAK 0.0980
40
+ 28 CBB 137.3950 -41.5570 263.1180 C.2 1 HAK 0.2385
41
+ 29 OBD 137.7150 -40.8300 264.0380 O.2 1 HAK -0.3731
42
+ 30 NBC 136.2190 -42.1970 263.1030 N.am 1 HAK -0.2216
43
+ 31 CBE 135.3560 -42.1320 264.1170 C.ar 1 HAK 0.1195
44
+ 32 CBF 134.8150 -43.3470 264.5430 C.ar 1 HAK 0.0498
45
+ 33 NBG 133.8810 -43.3850 265.5590 N.ar 1 HAK -0.2788
46
+ 34 CBH 133.5080 -42.1980 266.1910 C.ar 1 HAK 0.0733
47
+ 35 NBI 134.0260 -40.9670 265.7760 N.ar 1 HAK -0.2788
48
+ 36 CBJ 134.9450 -40.9440 264.7160 C.ar 1 HAK 0.0498
49
+ 37 H1 141.8223 -38.0465 266.6430 H 1 HAK 0.0563
50
+ 38 H2 140.8916 -35.3731 269.4279 H 1 HAK 0.0566
51
+ 39 H3 141.5250 -37.0266 269.1256 H 1 HAK 0.0566
52
+ 40 H4 140.2590 -36.3396 268.0523 H 1 HAK 0.0566
53
+ 41 H5 142.4766 -33.6024 268.6460 H 1 HAK 0.0948
54
+ 42 H6 144.2519 -33.2964 266.7467 H 1 HAK 0.0295
55
+ 43 H7 145.0882 -34.9575 264.7341 H 1 HAK 0.0541
56
+ 44 H8 144.7443 -37.1498 263.6476 H 1 HAK 0.0529
57
+ 45 H9 140.9606 -38.6152 264.1559 H 1 HAK 0.0623
58
+ 46 H10 147.3467 -40.4717 264.6791 H 1 HAK 0.0902
59
+ 47 H11 146.7676 -42.5840 263.5235 H 1 HAK 0.0932
60
+ 48 H12 142.1956 -42.4560 262.6817 H 1 HAK 0.0515
61
+ 49 H13 139.4145 -40.3301 263.7337 H 1 HAK 0.2150
62
+ 50 H14 141.4114 -41.1814 260.8300 H 1 HAK 0.0755
63
+ 51 H15 138.1320 -42.9950 258.8252 H 1 HAK 0.0730
64
+ 52 H16 136.7448 -42.6599 260.8104 H 1 HAK 0.0727
65
+ 53 H17 135.9791 -42.7442 262.3011 H 1 HAK 0.2293
66
+ 54 H18 135.1318 -44.2700 264.0709 H 1 HAK 0.0825
67
+ 55 H19 132.8059 -42.2306 267.0163 H 1 HAK 0.0989
68
+ 56 H20 135.3367 -39.9973 264.3618 H 1 HAK 0.0825
69
+ @<TRIPOS>BOND
70
+ 1 1 2 ar
71
+ 2 1 10 ar
72
+ 3 2 3 1
73
+ 4 2 7 ar
74
+ 5 3 4 1
75
+ 6 3 5 1
76
+ 7 5 6 2
77
+ 8 6 7 1
78
+ 9 7 8 ar
79
+ 10 8 9 ar
80
+ 11 9 10 ar
81
+ 12 10 11 1
82
+ 13 11 12 ar
83
+ 14 11 13 ar
84
+ 15 12 20 ar
85
+ 16 13 14 ar
86
+ 17 13 18 ar
87
+ 18 14 15 ar
88
+ 19 15 16 ar
89
+ 20 16 17 ar
90
+ 21 17 18 ar
91
+ 22 18 19 ar
92
+ 23 19 20 ar
93
+ 24 20 21 1
94
+ 25 21 22 1
95
+ 26 22 23 ar
96
+ 27 22 27 ar
97
+ 28 23 24 ar
98
+ 29 24 25 ar
99
+ 30 25 26 ar
100
+ 31 26 27 ar
101
+ 32 27 28 1
102
+ 33 28 29 2
103
+ 34 28 30 am
104
+ 35 30 31 1
105
+ 36 31 32 ar
106
+ 37 31 36 ar
107
+ 38 32 33 ar
108
+ 39 33 34 ar
109
+ 40 34 35 ar
110
+ 41 35 36 ar
111
+ 42 1 37 1
112
+ 43 4 38 1
113
+ 44 4 39 1
114
+ 45 4 40 1
115
+ 46 5 41 1
116
+ 47 6 42 1
117
+ 48 8 43 1
118
+ 49 9 44 1
119
+ 50 12 45 1
120
+ 51 15 46 1
121
+ 52 16 47 1
122
+ 53 19 48 1
123
+ 54 21 49 1
124
+ 55 23 50 1
125
+ 56 25 51 1
126
+ 57 26 52 1
127
+ 58 30 53 1
128
+ 59 32 54 1
129
+ 60 34 55 1
130
+ 61 36 56 1
131
+ @<TRIPOS>SUBSTRUCTURE
132
+ 1 HAK 1
133
+
6ic0/6ic0_ligand.sdf ADDED
@@ -0,0 +1,123 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6ic0_ligand
2
+ -I-interpret-
3
+
4
+ 56 61 0 0 0 0 0 0 0 0999 V2000
5
+ 142.5440 -37.3750 266.1920 C 0 0 0 0 0
6
+ 142.7490 -36.1590 266.7340 C 0 0 0 0 0
7
+ 142.1910 -35.5500 267.7820 N 0 0 0 0 0
8
+ 141.1520 -36.1070 268.6510 C 0 0 0 0 0
9
+ 142.7300 -34.3420 267.8880 C 0 0 0 0 0
10
+ 143.6340 -34.1770 266.9160 C 0 0 0 0 0
11
+ 143.6330 -35.2970 266.1950 C 0 0 0 0 0
12
+ 144.3520 -35.6460 265.1330 C 0 0 0 0 0
13
+ 144.1700 -36.8850 264.5280 C 0 0 0 0 0
14
+ 143.2490 -37.7830 265.0560 C 0 0 0 0 0
15
+ 143.0430 -39.0370 264.4370 C 0 0 0 0 0
16
+ 141.7450 -39.3450 263.9910 C 0 0 0 0 0
17
+ 144.0600 -39.9840 264.2110 C 0 0 0 0 0
18
+ 145.3320 -39.7170 264.5980 N 0 0 0 0 0
19
+ 146.3270 -40.6600 264.3630 C 0 0 0 0 0
20
+ 145.9990 -41.8450 263.7190 C 0 0 0 0 0
21
+ 144.6760 -42.0900 263.3200 N 0 0 0 0 0
22
+ 143.7220 -41.2030 263.5630 C 0 0 0 0 0
23
+ 142.4200 -41.5030 263.1470 C 0 0 0 0 0
24
+ 141.4080 -40.5470 263.3430 C 0 0 0 0 0
25
+ 140.0950 -40.7130 263.0620 N 0 0 0 0 0
26
+ 139.6100 -41.3350 261.9810 C 0 0 0 0 0
27
+ 140.3840 -41.5270 260.8360 C 0 0 0 0 0
28
+ 139.8770 -42.1450 259.7110 N 0 0 0 0 0
29
+ 138.5600 -42.5340 259.7080 C 0 0 0 0 0
30
+ 137.7790 -42.3360 260.8360 C 0 0 0 0 0
31
+ 138.2600 -41.7390 262.0050 C 0 0 0 0 0
32
+ 137.3950 -41.5570 263.1180 C 0 0 0 0 0
33
+ 137.7150 -40.8300 264.0380 O 0 0 0 0 0
34
+ 136.2190 -42.1970 263.1030 N 0 0 0 0 0
35
+ 135.3560 -42.1320 264.1170 C 0 0 0 0 0
36
+ 134.8150 -43.3470 264.5430 C 0 0 0 0 0
37
+ 133.8810 -43.3850 265.5590 N 0 0 0 0 0
38
+ 133.5080 -42.1980 266.1910 C 0 0 0 0 0
39
+ 134.0260 -40.9670 265.7760 N 0 0 0 0 0
40
+ 134.9450 -40.9440 264.7160 C 0 0 0 0 0
41
+ 141.8183 -38.0502 266.6455 H 0 0 0 0 0
42
+ 140.2678 -36.3370 268.0566 H 0 0 0 0 0
43
+ 141.5228 -37.0181 269.1206 H 0 0 0 0 0
44
+ 140.8948 -35.3790 269.4204 H 0 0 0 0 0
45
+ 142.4763 -33.6017 268.6467 H 0 0 0 0 0
46
+ 144.2525 -33.2956 266.7465 H 0 0 0 0 0
47
+ 145.0922 -34.9537 264.7319 H 0 0 0 0 0
48
+ 144.7475 -37.1513 263.6427 H 0 0 0 0 0
49
+ 140.9563 -38.6112 264.1568 H 0 0 0 0 0
50
+ 147.3523 -40.4707 264.6808 H 0 0 0 0 0
51
+ 146.7719 -42.5881 263.5224 H 0 0 0 0 0
52
+ 142.1944 -42.4613 262.6791 H 0 0 0 0 0
53
+ 139.4211 -40.3338 263.7272 H 0 0 0 0 0
54
+ 141.4171 -41.1795 260.8299 H 0 0 0 0 0
55
+ 138.1296 -42.9976 258.8203 H 0 0 0 0 0
56
+ 136.7391 -42.6617 260.8102 H 0 0 0 0 0
57
+ 135.9743 -42.7552 262.2851 H 0 0 0 0 0
58
+ 135.1335 -44.2751 264.0683 H 0 0 0 0 0
59
+ 132.8021 -42.2308 267.0209 H 0 0 0 0 0
60
+ 135.3389 -39.9921 264.3599 H 0 0 0 0 0
61
+ 1 2 4 0 0 0
62
+ 1 10 4 0 0 0
63
+ 2 3 4 0 0 0
64
+ 2 7 4 0 0 0
65
+ 3 4 1 0 0 0
66
+ 3 5 4 0 0 0
67
+ 5 6 4 0 0 0
68
+ 6 7 4 0 0 0
69
+ 7 8 4 0 0 0
70
+ 8 9 4 0 0 0
71
+ 9 10 4 0 0 0
72
+ 10 11 1 0 0 0
73
+ 11 12 4 0 0 0
74
+ 11 13 4 0 0 0
75
+ 12 20 4 0 0 0
76
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77
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78
+ 14 15 4 0 0 0
79
+ 15 16 4 0 0 0
80
+ 16 17 4 0 0 0
81
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82
+ 18 19 4 0 0 0
83
+ 19 20 4 0 0 0
84
+ 20 21 1 0 0 0
85
+ 21 22 1 0 0 0
86
+ 22 23 4 0 0 0
87
+ 22 27 4 0 0 0
88
+ 23 24 4 0 0 0
89
+ 24 25 4 0 0 0
90
+ 25 26 4 0 0 0
91
+ 26 27 4 0 0 0
92
+ 27 28 1 0 0 0
93
+ 28 29 2 0 0 0
94
+ 28 30 1 0 0 0
95
+ 30 31 1 0 0 0
96
+ 31 32 4 0 0 0
97
+ 31 36 4 0 0 0
98
+ 32 33 4 0 0 0
99
+ 33 34 4 0 0 0
100
+ 34 35 4 0 0 0
101
+ 35 36 4 0 0 0
102
+ 1 37 1 0 0 0
103
+ 4 38 1 0 0 0
104
+ 4 39 1 0 0 0
105
+ 4 40 1 0 0 0
106
+ 5 41 1 0 0 0
107
+ 6 42 1 0 0 0
108
+ 8 43 1 0 0 0
109
+ 9 44 1 0 0 0
110
+ 12 45 1 0 0 0
111
+ 15 46 1 0 0 0
112
+ 16 47 1 0 0 0
113
+ 19 48 1 0 0 0
114
+ 21 49 1 0 0 0
115
+ 23 50 1 0 0 0
116
+ 25 51 1 0 0 0
117
+ 26 52 1 0 0 0
118
+ 30 53 1 0 0 0
119
+ 32 54 1 0 0 0
120
+ 34 55 1 0 0 0
121
+ 36 56 1 0 0 0
122
+ M END
123
+ $$$$
6ic0/6ic0_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6ic0/6ic0_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6ic0/6ic0_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6ic0/6ic0_rdkit_ligand.pdb ADDED
@@ -0,0 +1,93 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6ic0_ligand
2
+ HETATM 1 C1 UNL 1 -4.089 -0.409 0.583 1.00 0.00 C
3
+ HETATM 2 C2 UNL 1 -5.162 -1.099 0.063 1.00 0.00 C
4
+ HETATM 3 N1 UNL 1 -6.295 -1.583 0.603 1.00 0.00 N
5
+ HETATM 4 C3 UNL 1 -6.644 -1.449 2.018 1.00 0.00 C
6
+ HETATM 5 C4 UNL 1 -7.028 -2.188 -0.347 1.00 0.00 C
7
+ HETATM 6 C5 UNL 1 -6.365 -2.106 -1.553 1.00 0.00 C
8
+ HETATM 7 C6 UNL 1 -5.196 -1.422 -1.287 1.00 0.00 C
9
+ HETATM 8 C7 UNL 1 -4.144 -1.038 -2.072 1.00 0.00 C
10
+ HETATM 9 C8 UNL 1 -3.060 -0.338 -1.533 1.00 0.00 C
11
+ HETATM 10 C9 UNL 1 -3.015 -0.011 -0.194 1.00 0.00 C
12
+ HETATM 11 C10 UNL 1 -1.879 0.720 0.359 1.00 0.00 C
13
+ HETATM 12 C11 UNL 1 -0.568 0.367 0.031 1.00 0.00 C
14
+ HETATM 13 C12 UNL 1 -2.032 1.784 1.223 1.00 0.00 C
15
+ HETATM 14 N2 UNL 1 -3.318 2.118 1.535 1.00 0.00 N
16
+ HETATM 15 C13 UNL 1 -3.507 3.164 2.386 1.00 0.00 C
17
+ HETATM 16 C14 UNL 1 -2.444 3.863 2.915 1.00 0.00 C
18
+ HETATM 17 N3 UNL 1 -1.175 3.539 2.612 1.00 0.00 N
19
+ HETATM 18 C15 UNL 1 -0.977 2.492 1.759 1.00 0.00 C
20
+ HETATM 19 C16 UNL 1 0.317 2.133 1.427 1.00 0.00 C
21
+ HETATM 20 C17 UNL 1 0.483 1.071 0.564 1.00 0.00 C
22
+ HETATM 21 N4 UNL 1 1.816 0.667 0.184 1.00 0.00 N
23
+ HETATM 22 C18 UNL 1 2.213 0.547 -1.158 1.00 0.00 C
24
+ HETATM 23 C19 UNL 1 1.292 0.951 -2.137 1.00 0.00 C
25
+ HETATM 24 N5 UNL 1 1.644 0.842 -3.428 1.00 0.00 N
26
+ HETATM 25 C20 UNL 1 2.829 0.367 -3.815 1.00 0.00 C
27
+ HETATM 26 C21 UNL 1 3.751 -0.038 -2.863 1.00 0.00 C
28
+ HETATM 27 C22 UNL 1 3.429 0.057 -1.521 1.00 0.00 C
29
+ HETATM 28 C23 UNL 1 4.421 -0.428 -0.548 1.00 0.00 C
30
+ HETATM 29 O1 UNL 1 4.084 -0.514 0.643 1.00 0.00 O
31
+ HETATM 30 N6 UNL 1 5.740 -0.804 -0.880 1.00 0.00 N
32
+ HETATM 31 C24 UNL 1 6.736 -1.276 -0.010 1.00 0.00 C
33
+ HETATM 32 C25 UNL 1 8.005 -1.598 -0.520 1.00 0.00 C
34
+ HETATM 33 N7 UNL 1 8.991 -2.053 0.266 1.00 0.00 N
35
+ HETATM 34 C26 UNL 1 8.811 -2.223 1.584 1.00 0.00 C
36
+ HETATM 35 N8 UNL 1 7.618 -1.927 2.105 1.00 0.00 N
37
+ HETATM 36 C27 UNL 1 6.584 -1.458 1.330 1.00 0.00 C
38
+ HETATM 37 H1 UNL 1 -4.051 -0.153 1.630 1.00 0.00 H
39
+ HETATM 38 H2 UNL 1 -7.320 -0.583 2.170 1.00 0.00 H
40
+ HETATM 39 H3 UNL 1 -5.745 -1.284 2.638 1.00 0.00 H
41
+ HETATM 40 H4 UNL 1 -7.171 -2.397 2.294 1.00 0.00 H
42
+ HETATM 41 H5 UNL 1 -7.986 -2.668 -0.211 1.00 0.00 H
43
+ HETATM 42 H6 UNL 1 -6.672 -2.487 -2.514 1.00 0.00 H
44
+ HETATM 43 H7 UNL 1 -4.182 -1.295 -3.121 1.00 0.00 H
45
+ HETATM 44 H8 UNL 1 -2.275 -0.074 -2.222 1.00 0.00 H
46
+ HETATM 45 H9 UNL 1 -0.467 -0.477 -0.646 1.00 0.00 H
47
+ HETATM 46 H10 UNL 1 -4.544 3.404 2.614 1.00 0.00 H
48
+ HETATM 47 H11 UNL 1 -2.655 4.680 3.582 1.00 0.00 H
49
+ HETATM 48 H12 UNL 1 1.162 2.672 1.834 1.00 0.00 H
50
+ HETATM 49 H13 UNL 1 2.420 0.500 0.986 1.00 0.00 H
51
+ HETATM 50 H14 UNL 1 0.329 1.356 -1.918 1.00 0.00 H
52
+ HETATM 51 H15 UNL 1 3.127 0.274 -4.849 1.00 0.00 H
53
+ HETATM 52 H16 UNL 1 4.710 -0.428 -3.159 1.00 0.00 H
54
+ HETATM 53 H17 UNL 1 6.021 -0.716 -1.902 1.00 0.00 H
55
+ HETATM 54 H18 UNL 1 8.153 -1.461 -1.589 1.00 0.00 H
56
+ HETATM 55 H19 UNL 1 9.629 -2.598 2.226 1.00 0.00 H
57
+ HETATM 56 H20 UNL 1 5.649 -1.244 1.836 1.00 0.00 H
58
+ CONECT 1 2 2 10 37
59
+ CONECT 2 3 7
60
+ CONECT 3 4 5
61
+ CONECT 4 38 39 40
62
+ CONECT 5 6 6 41
63
+ CONECT 6 7 42
64
+ CONECT 7 8 8
65
+ CONECT 8 9 43
66
+ CONECT 9 10 10 44
67
+ CONECT 10 11
68
+ CONECT 11 12 12 13
69
+ CONECT 12 20 45
70
+ CONECT 13 14 14 18
71
+ CONECT 14 15
72
+ CONECT 15 16 16 46
73
+ CONECT 16 17 47
74
+ CONECT 17 18 18
75
+ CONECT 18 19
76
+ CONECT 19 20 20 48
77
+ CONECT 20 21
78
+ CONECT 21 22 49
79
+ CONECT 22 23 23 27
80
+ CONECT 23 24 50
81
+ CONECT 24 25 25
82
+ CONECT 25 26 51
83
+ CONECT 26 27 27 52
84
+ CONECT 27 28
85
+ CONECT 28 29 29 30
86
+ CONECT 30 31 53
87
+ CONECT 31 32 32 36
88
+ CONECT 32 33 54
89
+ CONECT 33 34 34
90
+ CONECT 34 35 55
91
+ CONECT 35 36 36
92
+ CONECT 36 56
93
+ END
6inz/6inz_ligand.mol2 ADDED
@@ -0,0 +1,109 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:14:20 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6inz_ligand
7
+ 46 47 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 -0.2780 -7.1890 -21.3160 C.3 1 GCD 0.2075
14
+ 2 C2 -1.1720 -6.0700 -20.9050 C.3 1 GCD 0.1417
15
+ 3 C3 -2.4590 -6.1850 -21.7380 C.3 1 GCD 0.1056
16
+ 4 C4 -2.1250 -6.2660 -23.2120 C.2 1 GCD -0.0271
17
+ 5 C5 -0.9320 -6.7460 -23.6030 C.2 1 GCD 0.1115
18
+ 6 C6 -0.5200 -7.0320 -24.9870 C.2 1 GCD 0.0810
19
+ 7 O2 -1.4170 -6.2860 -19.5170 O.3 1 GCD -0.3820
20
+ 8 O3 -3.1770 -4.9510 -21.5820 O.3 1 GCD -0.3804
21
+ 9 O5 0.1130 -6.9940 -22.6610 O.3 1 GCD -0.2949
22
+ 10 O6A -1.3160 -7.0310 -25.9850 O.co2 1 GCD -0.5623
23
+ 11 O6B 0.6770 -7.3030 -25.0940 O.co2 1 GCD -0.5623
24
+ 12 C1 2.6330 -9.8080 -18.4790 C.3 1 GCD 0.1823
25
+ 13 C2 2.0130 -8.4060 -18.7200 C.3 1 GCD 0.1211
26
+ 14 C3 1.5090 -8.3640 -20.1540 C.3 1 GCD 0.1179
27
+ 15 C4 2.7250 -8.6490 -21.0930 C.3 1 GCD 0.1120
28
+ 16 C5 3.4820 -9.9430 -20.7050 C.3 1 GCD 0.1130
29
+ 17 C6 4.7430 -10.2410 -21.4980 C.3 1 GCD 0.0730
30
+ 18 C7 0.8990 -7.2360 -16.9600 C.2 1 GCD 0.1733
31
+ 19 C8 -0.2130 -7.2370 -15.9380 C.3 1 GCD 0.0257
32
+ 20 N2 0.9050 -8.2400 -17.8360 N.am 1 GCD -0.2766
33
+ 21 O1 3.2050 -9.6850 -17.1840 O.3 1 GCD -0.3651
34
+ 22 O3 0.8410 -7.0920 -20.4510 O.3 1 GCD -0.3369
35
+ 23 O4 2.2960 -8.7560 -22.4800 O.3 1 GCD -0.3865
36
+ 24 O5 3.7960 -10.0280 -19.2880 O.3 1 GCD -0.3410
37
+ 25 O6 5.2250 -11.4000 -20.8670 O.3 1 GCD -0.3924
38
+ 26 O7 1.7790 -6.3620 -17.0380 O.2 1 GCD -0.3974
39
+ 27 H1 -0.7783 -8.1622 -21.2046 H 1 GCD 0.0990
40
+ 28 H2 -0.6985 -5.0907 -21.0687 H 1 GCD 0.0694
41
+ 29 H3 -3.0570 -7.0506 -21.4168 H 1 GCD 0.0743
42
+ 30 H4 -2.8500 -5.9359 -23.9545 H 1 GCD 0.0480
43
+ 31 H5 -0.6013 -6.2071 -19.0366 H 1 GCD 0.2103
44
+ 32 H6 -2.6249 -4.2279 -21.8557 H 1 GCD 0.2127
45
+ 33 H7 1.8919 -10.6150 -18.5761 H 1 GCD 0.0932
46
+ 34 H8 2.7605 -7.6172 -18.5497 H 1 GCD 0.0633
47
+ 35 H9 0.7703 -9.1675 -20.2909 H 1 GCD 0.0649
48
+ 36 H10 3.4226 -7.8029 -21.0066 H 1 GCD 0.0647
49
+ 37 H11 2.7822 -10.7632 -20.9229 H 1 GCD 0.0647
50
+ 38 H12 5.4662 -9.4157 -21.4218 H 1 GCD 0.0584
51
+ 39 H13 4.5127 -10.4302 -22.5568 H 1 GCD 0.0584
52
+ 40 H14 -0.1059 -6.3630 -15.2788 H 1 GCD 0.0467
53
+ 41 H15 -0.1589 -8.1575 -15.3382 H 1 GCD 0.0467
54
+ 42 H16 -1.1841 -7.1912 -16.4527 H 1 GCD 0.0467
55
+ 43 H17 0.1344 -8.8761 -17.8739 H 1 GCD 0.1857
56
+ 44 H18 3.6680 -10.4855 -16.9662 H 1 GCD 0.2126
57
+ 45 H19 1.8301 -7.9662 -22.7280 H 1 GCD 0.2100
58
+ 46 H20 4.5741 -12.0889 -20.9326 H 1 GCD 0.2095
59
+ @<TRIPOS>BOND
60
+ 1 1 2 1
61
+ 2 1 9 1
62
+ 3 22 1 1
63
+ 4 2 3 1
64
+ 5 2 7 1
65
+ 6 3 4 1
66
+ 7 3 8 1
67
+ 8 5 4 2
68
+ 9 5 6 1
69
+ 10 9 5 1
70
+ 11 6 10 ar
71
+ 12 6 11 ar
72
+ 13 13 12 1
73
+ 14 12 21 1
74
+ 15 12 24 1
75
+ 16 13 14 1
76
+ 17 20 13 1
77
+ 18 14 15 1
78
+ 19 14 22 1
79
+ 20 15 16 1
80
+ 21 15 23 1
81
+ 22 16 17 1
82
+ 23 24 16 1
83
+ 24 17 25 1
84
+ 25 18 19 1
85
+ 26 18 20 am
86
+ 27 18 26 2
87
+ 28 1 27 1
88
+ 29 2 28 1
89
+ 30 3 29 1
90
+ 31 4 30 1
91
+ 32 7 31 1
92
+ 33 8 32 1
93
+ 34 12 33 1
94
+ 35 13 34 1
95
+ 36 14 35 1
96
+ 37 15 36 1
97
+ 38 16 37 1
98
+ 39 17 38 1
99
+ 40 17 39 1
100
+ 41 19 40 1
101
+ 42 19 41 1
102
+ 43 19 42 1
103
+ 44 20 43 1
104
+ 45 21 44 1
105
+ 46 23 45 1
106
+ 47 25 46 1
107
+ @<TRIPOS>SUBSTRUCTURE
108
+ 1 GCD 1
109
+
6inz/6inz_ligand.sdf ADDED
@@ -0,0 +1,101 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6inz_ligand
2
+ -I-interpret-
3
+
4
+ 47 48 0 0 0 0 0 0 0 0999 V2000
5
+ -0.2780 -7.1890 -21.3160 C 0 0 0 0 0
6
+ -1.1720 -6.0700 -20.9050 C 0 0 0 0 0
7
+ -2.4590 -6.1850 -21.7380 C 0 0 0 0 0
8
+ -2.1250 -6.2660 -23.2120 C 0 0 0 0 0
9
+ -0.9320 -6.7460 -23.6030 C 0 0 0 0 0
10
+ -0.5200 -7.0320 -24.9870 C 0 0 0 0 0
11
+ -1.4170 -6.2860 -19.5170 O 0 0 0 0 0
12
+ -3.1770 -4.9510 -21.5820 O 0 0 0 0 0
13
+ 0.1130 -6.9940 -22.6610 O 0 0 0 0 0
14
+ -1.3160 -7.0310 -25.9850 O 0 0 0 0 0
15
+ 0.6770 -7.3030 -25.0940 O 0 0 0 0 0
16
+ 2.6330 -9.8080 -18.4790 C 0 0 0 0 0
17
+ 2.0130 -8.4060 -18.7200 C 0 0 0 0 0
18
+ 1.5090 -8.3640 -20.1540 C 0 0 0 0 0
19
+ 2.7250 -8.6490 -21.0930 C 0 0 0 0 0
20
+ 3.4820 -9.9430 -20.7050 C 0 0 0 0 0
21
+ 4.7430 -10.2410 -21.4980 C 0 0 0 0 0
22
+ 0.8990 -7.2360 -16.9600 C 0 0 0 0 0
23
+ -0.2130 -7.2370 -15.9380 C 0 0 0 0 0
24
+ 0.9050 -8.2400 -17.8360 N 0 0 0 0 0
25
+ 3.2050 -9.6850 -17.1840 O 0 0 0 0 0
26
+ 0.8410 -7.0920 -20.4510 O 0 0 0 0 0
27
+ 2.2960 -8.7560 -22.4800 O 0 0 0 0 0
28
+ 3.7960 -10.0280 -19.2880 O 0 0 0 0 0
29
+ 5.2250 -11.4000 -20.8670 O 0 0 0 0 0
30
+ 1.7790 -6.3620 -17.0380 O 0 0 0 0 0
31
+ -0.7541 -8.1673 -21.2495 H 0 0 0 0 0
32
+ -0.7557 -5.0752 -21.0635 H 0 0 0 0 0
33
+ -3.0162 -7.0644 -21.4150 H 0 0 0 0 0
34
+ -2.8507 -5.9356 -23.9552 H 0 0 0 0 0
35
+ -0.5927 -6.2063 -19.0315 H 0 0 0 0 0
36
+ -3.4205 -4.8381 -20.6603 H 0 0 0 0 0
37
+ -2.1982 -6.7949 -25.6890 H 0 0 0 0 0
38
+ 1.8828 -10.5788 -18.6557 H 0 0 0 0 0
39
+ 2.7468 -7.6191 -18.5456 H 0 0 0 0 0
40
+ 0.7484 -9.1277 -20.3164 H 0 0 0 0 0
41
+ 3.4038 -7.8043 -20.9753 H 0 0 0 0 0
42
+ 2.7502 -10.7060 -20.9704 H 0 0 0 0 0
43
+ 5.4589 -9.4191 -21.4911 H 0 0 0 0 0
44
+ 4.5580 -10.3776 -22.5635 H 0 0 0 0 0
45
+ 0.2159 -7.2665 -14.9364 H 0 0 0 0 0
46
+ -0.8106 -6.3326 -16.0523 H 0 0 0 0 0
47
+ -0.8440 -8.1126 -16.0904 H 0 0 0 0 0
48
+ 0.1190 -8.8889 -17.8747 H 0 0 0 0 0
49
+ 3.6207 -10.5149 -16.9389 H 0 0 0 0 0
50
+ 3.0581 -8.9308 -23.0369 H 0 0 0 0 0
51
+ 6.0361 -11.6826 -21.2958 H 0 0 0 0 0
52
+ 1 2 1 0 0 0
53
+ 1 9 1 0 0 0
54
+ 22 1 1 0 0 0
55
+ 2 3 1 0 0 0
56
+ 2 7 1 0 0 0
57
+ 3 4 1 0 0 0
58
+ 3 8 1 0 0 0
59
+ 5 4 2 0 0 0
60
+ 5 6 1 0 0 0
61
+ 9 5 1 0 0 0
62
+ 6 10 1 0 0 0
63
+ 6 11 2 0 0 0
64
+ 13 12 1 0 0 0
65
+ 12 21 1 0 0 0
66
+ 12 24 1 0 0 0
67
+ 13 14 1 0 0 0
68
+ 20 13 1 0 0 0
69
+ 14 15 1 0 0 0
70
+ 14 22 1 0 0 0
71
+ 15 16 1 0 0 0
72
+ 15 23 1 0 0 0
73
+ 16 17 1 0 0 0
74
+ 24 16 1 0 0 0
75
+ 17 25 1 0 0 0
76
+ 18 19 1 0 0 0
77
+ 18 20 1 0 0 0
78
+ 18 26 2 0 0 0
79
+ 1 27 1 0 0 0
80
+ 2 28 1 0 0 0
81
+ 3 29 1 0 0 0
82
+ 4 30 1 0 0 0
83
+ 7 31 1 0 0 0
84
+ 8 32 1 0 0 0
85
+ 10 33 1 0 0 0
86
+ 12 34 1 0 0 0
87
+ 13 35 1 0 0 0
88
+ 14 36 1 0 0 0
89
+ 15 37 1 0 0 0
90
+ 16 38 1 0 0 0
91
+ 17 39 1 0 0 0
92
+ 17 40 1 0 0 0
93
+ 19 41 1 0 0 0
94
+ 19 42 1 0 0 0
95
+ 19 43 1 0 0 0
96
+ 20 44 1 0 0 0
97
+ 21 45 1 0 0 0
98
+ 23 46 1 0 0 0
99
+ 25 47 1 0 0 0
100
+ M END
101
+ $$$$
6inz/6inz_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6inz/6inz_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6inz/6inz_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6inz/6inz_rdkit_ligand.pdb ADDED
@@ -0,0 +1,70 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6inz_ligand
2
+ HETATM 1 C1 UNL 1 1.613 -0.472 -0.500 1.00 0.00 C
3
+ HETATM 2 C2 UNL 1 2.142 0.387 -1.624 1.00 0.00 C
4
+ HETATM 3 C3 UNL 1 3.295 1.254 -1.272 1.00 0.00 C
5
+ HETATM 4 C4 UNL 1 3.871 1.057 0.058 1.00 0.00 C
6
+ HETATM 5 C5 UNL 1 3.582 0.057 0.874 1.00 0.00 C
7
+ HETATM 6 C6 UNL 1 4.201 -0.076 2.198 1.00 0.00 C
8
+ HETATM 7 O1 UNL 1 2.407 -0.439 -2.730 1.00 0.00 O
9
+ HETATM 8 O2 UNL 1 3.019 2.625 -1.452 1.00 0.00 O
10
+ HETATM 9 O3 UNL 1 2.658 -0.861 0.405 1.00 0.00 O
11
+ HETATM 10 O4 UNL 1 5.116 0.812 2.690 1.00 0.00 O
12
+ HETATM 11 O5 UNL 1 3.858 -1.068 2.902 1.00 0.00 O
13
+ HETATM 12 C7 UNL 1 -2.919 0.518 0.469 1.00 0.00 C
14
+ HETATM 13 C8 UNL 1 -1.588 0.603 -0.289 1.00 0.00 C
15
+ HETATM 14 C9 UNL 1 -0.538 -0.275 0.358 1.00 0.00 C
16
+ HETATM 15 C10 UNL 1 -0.976 -0.559 1.760 1.00 0.00 C
17
+ HETATM 16 C11 UNL 1 -2.273 -1.344 1.675 1.00 0.00 C
18
+ HETATM 17 C12 UNL 1 -2.853 -1.612 3.039 1.00 0.00 C
19
+ HETATM 18 C13 UNL 1 -1.775 0.968 -2.762 1.00 0.00 C
20
+ HETATM 19 C14 UNL 1 -2.063 0.467 -4.143 1.00 0.00 C
21
+ HETATM 20 N1 UNL 1 -1.866 0.126 -1.628 1.00 0.00 N
22
+ HETATM 21 O6 UNL 1 -2.993 1.438 1.492 1.00 0.00 O
23
+ HETATM 22 O7 UNL 1 0.712 0.259 0.224 1.00 0.00 O
24
+ HETATM 23 O8 UNL 1 -0.092 -1.381 2.455 1.00 0.00 O
25
+ HETATM 24 O9 UNL 1 -3.201 -0.777 0.846 1.00 0.00 O
26
+ HETATM 25 O10 UNL 1 -3.928 -2.482 2.889 1.00 0.00 O
27
+ HETATM 26 O11 UNL 1 -1.437 2.171 -2.551 1.00 0.00 O
28
+ HETATM 27 H1 UNL 1 1.214 -1.427 -0.900 1.00 0.00 H
29
+ HETATM 28 H2 UNL 1 1.304 1.074 -1.945 1.00 0.00 H
30
+ HETATM 29 H3 UNL 1 4.117 1.028 -2.014 1.00 0.00 H
31
+ HETATM 30 H4 UNL 1 4.588 1.781 0.409 1.00 0.00 H
32
+ HETATM 31 H5 UNL 1 2.552 -1.349 -2.384 1.00 0.00 H
33
+ HETATM 32 H6 UNL 1 2.927 2.797 -2.442 1.00 0.00 H
34
+ HETATM 33 H7 UNL 1 5.368 0.725 3.687 1.00 0.00 H
35
+ HETATM 34 H8 UNL 1 -3.715 0.816 -0.276 1.00 0.00 H
36
+ HETATM 35 H9 UNL 1 -1.305 1.676 -0.283 1.00 0.00 H
37
+ HETATM 36 H10 UNL 1 -0.546 -1.252 -0.190 1.00 0.00 H
38
+ HETATM 37 H11 UNL 1 -1.125 0.347 2.374 1.00 0.00 H
39
+ HETATM 38 H12 UNL 1 -1.985 -2.341 1.238 1.00 0.00 H
40
+ HETATM 39 H13 UNL 1 -2.095 -1.971 3.751 1.00 0.00 H
41
+ HETATM 40 H14 UNL 1 -3.286 -0.645 3.413 1.00 0.00 H
42
+ HETATM 41 H15 UNL 1 -1.274 -0.223 -4.500 1.00 0.00 H
43
+ HETATM 42 H16 UNL 1 -2.234 1.331 -4.789 1.00 0.00 H
44
+ HETATM 43 H17 UNL 1 -3.020 -0.125 -4.129 1.00 0.00 H
45
+ HETATM 44 H18 UNL 1 -2.138 -0.866 -1.745 1.00 0.00 H
46
+ HETATM 45 H19 UNL 1 -3.863 1.914 1.540 1.00 0.00 H
47
+ HETATM 46 H20 UNL 1 0.534 -1.852 1.849 1.00 0.00 H
48
+ HETATM 47 H21 UNL 1 -3.989 -2.834 1.952 1.00 0.00 H
49
+ CONECT 1 2 9 22 27
50
+ CONECT 2 3 7 28
51
+ CONECT 3 4 8 29
52
+ CONECT 4 5 5 30
53
+ CONECT 5 6 9
54
+ CONECT 6 10 11 11
55
+ CONECT 7 31
56
+ CONECT 8 32
57
+ CONECT 10 33
58
+ CONECT 12 13 21 24 34
59
+ CONECT 13 14 20 35
60
+ CONECT 14 15 22 36
61
+ CONECT 15 16 23 37
62
+ CONECT 16 17 24 38
63
+ CONECT 17 25 39 40
64
+ CONECT 18 19 20 26 26
65
+ CONECT 19 41 42 43
66
+ CONECT 20 44
67
+ CONECT 21 45
68
+ CONECT 23 46
69
+ CONECT 25 47
70
+ END
6iql/6iql_ligand.mol2 ADDED
@@ -0,0 +1,105 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:14:22 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6iql_ligand
7
+ 43 46 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 16.1170 16.1000 22.1040 C.ar 1 L74 -0.0511
14
+ 2 C10 22.2270 13.8820 26.6730 C.3 1 L74 0.0670
15
+ 3 C11 23.5300 13.8040 24.6720 C.3 1 L74 0.0670
16
+ 4 C12 22.1760 14.0870 24.0060 C.3 1 L74 -0.0109
17
+ 5 C13 23.7980 12.0100 26.3450 C.ar 1 L74 0.0410
18
+ 6 C14 24.4240 11.6460 27.5300 C.ar 1 L74 -0.0436
19
+ 7 C15 24.7410 10.3010 27.7590 C.ar 1 L74 -0.0597
20
+ 8 C16 24.4280 9.3320 26.7970 C.ar 1 L74 0.0261
21
+ 9 C17 23.8000 9.7020 25.6080 C.ar 1 L74 -0.0597
22
+ 10 C18 23.4840 11.0400 25.3810 C.ar 1 L74 -0.0436
23
+ 11 C2 16.3450 17.1330 21.2070 C.ar 1 L74 -0.0063
24
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6iql/6iql_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6iql/6iql_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6iql/6iql_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6iql/6iql_rdkit_ligand.pdb ADDED
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1
+ COMPND 6iql_ligand
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+ HETATM 1 C1 UNL 1 -5.688 -0.374 -1.679 1.00 0.00 C
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+ HETATM 43 H20 UNL 1 -0.453 1.527 1.400 1.00 0.00 H
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+ CONECT 1 11 11 12 24
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+ CONECT 20 42
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+ CONECT 21 43
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+ END
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+ ###
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+ ### Created by X-TOOL on Mon Aug 2 16:14:24 2021
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44
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+ 15.9315 17.7471 77.5301 H 0 0 0 0 0
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+ 17 41 1 0 0 0
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+ M END
89
+ $$$$
6izq/6izq_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6izq/6izq_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6izq/6izq_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6izq/6izq_rdkit_ligand.pdb ADDED
@@ -0,0 +1,60 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6izq_ligand
2
+ HETATM 1 C1 UNL 1 2.282 -0.080 0.287 1.00 0.00 C
3
+ HETATM 2 C2 UNL 1 3.440 -0.908 -0.250 1.00 0.00 C
4
+ HETATM 3 C3 UNL 1 5.415 0.361 -0.204 1.00 0.00 C
5
+ HETATM 4 C4 UNL 1 1.051 -0.480 -0.497 1.00 0.00 C
6
+ HETATM 5 C5 UNL 1 -0.917 -0.626 0.845 1.00 0.00 C
7
+ HETATM 6 C6 UNL 1 -2.364 -0.558 0.639 1.00 0.00 C
8
+ HETATM 7 C7 UNL 1 -2.946 -1.768 0.958 1.00 0.00 C
9
+ HETATM 8 C8 UNL 1 -4.298 -1.995 0.860 1.00 0.00 C
10
+ HETATM 9 C9 UNL 1 -5.116 -0.966 0.423 1.00 0.00 C
11
+ HETATM 10 C10 UNL 1 -4.553 0.230 0.106 1.00 0.00 C
12
+ HETATM 11 C11 UNL 1 -3.183 0.452 0.208 1.00 0.00 C
13
+ HETATM 12 C12 UNL 1 -2.872 1.820 -0.195 1.00 0.00 C
14
+ HETATM 13 C13 UNL 1 -1.530 2.014 -0.813 1.00 0.00 C
15
+ HETATM 14 C14 UNL 1 -0.842 0.712 -1.158 1.00 0.00 C
16
+ HETATM 15 N1 UNL 1 4.656 -0.665 0.482 1.00 0.00 N1+
17
+ HETATM 16 N2 UNL 1 -0.137 0.200 -0.019 1.00 0.00 N1+
18
+ HETATM 17 O1 UNL 1 2.540 1.276 0.206 1.00 0.00 O
19
+ HETATM 18 H1 UNL 1 2.136 -0.328 1.349 1.00 0.00 H
20
+ HETATM 19 H2 UNL 1 3.549 -0.612 -1.327 1.00 0.00 H
21
+ HETATM 20 H3 UNL 1 3.137 -1.969 -0.173 1.00 0.00 H
22
+ HETATM 21 H4 UNL 1 4.842 1.287 -0.358 1.00 0.00 H
23
+ HETATM 22 H5 UNL 1 5.765 -0.069 -1.173 1.00 0.00 H
24
+ HETATM 23 H6 UNL 1 6.326 0.645 0.372 1.00 0.00 H
25
+ HETATM 24 H7 UNL 1 0.913 -1.566 -0.377 1.00 0.00 H
26
+ HETATM 25 H8 UNL 1 1.263 -0.265 -1.569 1.00 0.00 H
27
+ HETATM 26 H9 UNL 1 -0.632 -0.465 1.926 1.00 0.00 H
28
+ HETATM 27 H10 UNL 1 -0.601 -1.690 0.647 1.00 0.00 H
29
+ HETATM 28 H11 UNL 1 -2.326 -2.579 1.299 1.00 0.00 H
30
+ HETATM 29 H12 UNL 1 -4.714 -2.962 1.121 1.00 0.00 H
31
+ HETATM 30 H13 UNL 1 -6.179 -1.142 0.345 1.00 0.00 H
32
+ HETATM 31 H14 UNL 1 -5.216 1.031 -0.237 1.00 0.00 H
33
+ HETATM 32 H15 UNL 1 -3.646 2.149 -0.938 1.00 0.00 H
34
+ HETATM 33 H16 UNL 1 -2.976 2.556 0.651 1.00 0.00 H
35
+ HETATM 34 H17 UNL 1 -0.858 2.558 -0.120 1.00 0.00 H
36
+ HETATM 35 H18 UNL 1 -1.592 2.630 -1.731 1.00 0.00 H
37
+ HETATM 36 H19 UNL 1 -1.508 -0.032 -1.606 1.00 0.00 H
38
+ HETATM 37 H20 UNL 1 -0.064 0.977 -1.931 1.00 0.00 H
39
+ HETATM 38 H21 UNL 1 4.487 -0.441 1.481 1.00 0.00 H
40
+ HETATM 39 H22 UNL 1 5.220 -1.554 0.428 1.00 0.00 H
41
+ HETATM 40 H23 UNL 1 0.166 1.044 0.552 1.00 0.00 H
42
+ HETATM 41 H24 UNL 1 1.883 1.779 -0.330 1.00 0.00 H
43
+ CONECT 1 2 4 17 18
44
+ CONECT 2 15 19 20
45
+ CONECT 3 15 21 22 23
46
+ CONECT 4 16 24 25
47
+ CONECT 5 6 16 26 27
48
+ CONECT 6 7 7 11
49
+ CONECT 7 8 28
50
+ CONECT 8 9 9 29
51
+ CONECT 9 10 30
52
+ CONECT 10 11 11 31
53
+ CONECT 11 12
54
+ CONECT 12 13 32 33
55
+ CONECT 13 14 34 35
56
+ CONECT 14 16 36 37
57
+ CONECT 15 38 39
58
+ CONECT 16 40
59
+ CONECT 17 41
60
+ END
6j06/6j06_ligand.mol2 ADDED
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1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:10:54 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6j06_ligand
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+ 37 37 1 0 0
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+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
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14
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16
+ 4 C3 29.8570 229.4810 30.3180 C.2 1 MOL -0.0735
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+ 5 C4 28.2950 231.1950 31.2700 C.3 1 MOL 0.0039
18
+ 6 C5 28.8930 231.7570 32.5390 C.ar 1 MOL -0.0401
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+ 8 C7 29.5530 231.4910 34.8320 C.ar 1 MOL -0.0668
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+ 9 C8 30.0880 232.7770 34.8120 C.ar 1 MOL -0.0526
22
+ 10 C9 30.0040 233.5570 33.6720 C.ar 1 MOL -0.0668
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+ 11 C10 29.4080 233.0400 32.5290 C.ar 1 MOL -0.0650
24
+ 12 C11 30.7270 233.3600 36.0750 C.3 1 MOL -0.0342
25
+ 13 C12 29.1640 228.3100 31.0340 C.3 1 MOL 0.0923
26
+ 14 O2 28.3900 227.5520 30.1600 O.3 1 MOL -0.2409
27
+ 15 P1 27.5780 226.2460 30.7590 P.3 1 MOL 0.3288
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+ 16 O3 28.6940 225.4490 31.6110 O.3 1 MOL -0.1547
29
+ 17 O4 26.5230 226.6570 31.7370 O.co2 1 MOL -0.5555
30
+ 18 O5 27.0900 225.2960 29.6820 O.co2 1 MOL -0.5555
31
+ 19 P2 29.9040 224.6220 30.8940 P.3 1 MOL 0.2070
32
+ 20 O6 29.5060 223.2230 31.0230 O.co2 1 MOL -0.5891
33
+ 21 O7 31.0910 224.8670 31.7050 O.co2 1 MOL -0.5891
34
+ 22 O8 30.1670 224.9530 29.3160 O.co2 1 MOL -0.5891
35
+ 23 H1 30.5004 231.0013 28.0394 H 1 MOL 0.2125
36
+ 24 H2 29.6210 232.6128 29.3841 H 1 MOL 0.0705
37
+ 25 H3 30.9796 232.2781 30.5106 H 1 MOL 0.0705
38
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39
+ 27 H5 27.6407 230.3408 31.4985 H 1 MOL 0.0556
40
+ 28 H6 27.7178 231.9680 30.7415 H 1 MOL 0.0556
41
+ 29 H7 28.4455 230.0216 33.7157 H 1 MOL 0.0543
42
+ 30 H8 29.6302 230.8803 35.7243 H 1 MOL 0.0540
43
+ 31 H9 30.4011 234.5657 33.6711 H 1 MOL 0.0540
44
+ 32 H10 29.3467 233.6420 31.6296 H 1 MOL 0.0543
45
+ 33 H11 30.7087 232.6067 36.8764 H 1 MOL 0.0378
46
+ 34 H12 30.1632 234.2488 36.3944 H 1 MOL 0.0378
47
+ 35 H13 31.7683 233.6433 35.8618 H 1 MOL 0.0378
48
+ 36 H14 28.5154 228.7115 31.8265 H 1 MOL 0.0698
49
+ 37 H15 29.9321 227.6623 31.4818 H 1 MOL 0.0698
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+ 1 1 2 1
52
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+ 4 3 5 1
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+ @<TRIPOS>SUBSTRUCTURE
89
+ 1 MOL 1
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+
6j06/6j06_ligand.sdf ADDED
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1
+ 6j06_ligand
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+ -I-interpret-
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+
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+ 40 40 0 0 0 0 0 0 0 0999 V2000
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37
+ 29.9853 233.3949 36.8730 H 0 0 0 0 0
38
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+ 1 2 1 0 0 0
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+ 22 40 1 0 0 0
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+ M END
86
+ $$$$
6j06/6j06_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6j06/6j06_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6j06/6j06_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6j06/6j06_rdkit_ligand.pdb ADDED
@@ -0,0 +1,62 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6j06_ligand
2
+ HETATM 1 O1 UNL 1 -2.099 -2.490 -1.226 1.00 0.00 O
3
+ HETATM 2 C1 UNL 1 -0.773 -2.583 -1.621 1.00 0.00 C
4
+ HETATM 3 C2 UNL 1 0.078 -1.496 -1.034 1.00 0.00 C
5
+ HETATM 4 C3 UNL 1 1.079 -1.841 -0.276 1.00 0.00 C
6
+ HETATM 5 C4 UNL 1 -0.251 -0.112 -1.343 1.00 0.00 C
7
+ HETATM 6 C5 UNL 1 -1.610 0.296 -0.897 1.00 0.00 C
8
+ HETATM 7 C6 UNL 1 -2.647 0.142 -1.790 1.00 0.00 C
9
+ HETATM 8 C7 UNL 1 -3.929 0.495 -1.456 1.00 0.00 C
10
+ HETATM 9 C8 UNL 1 -4.215 1.015 -0.210 1.00 0.00 C
11
+ HETATM 10 C9 UNL 1 -3.182 1.167 0.679 1.00 0.00 C
12
+ HETATM 11 C10 UNL 1 -1.890 0.809 0.335 1.00 0.00 C
13
+ HETATM 12 C11 UNL 1 -5.607 1.383 0.115 1.00 0.00 C
14
+ HETATM 13 C12 UNL 1 2.023 -0.914 0.387 1.00 0.00 C
15
+ HETATM 14 O2 UNL 1 1.972 -1.087 1.794 1.00 0.00 O
16
+ HETATM 15 P1 UNL 1 3.050 -0.026 2.525 1.00 0.00 P
17
+ HETATM 16 O3 UNL 1 3.188 1.382 1.614 1.00 0.00 O
18
+ HETATM 17 O4 UNL 1 2.515 0.383 3.898 1.00 0.00 O
19
+ HETATM 18 O5 UNL 1 4.513 -0.804 2.752 1.00 0.00 O
20
+ HETATM 19 P2 UNL 1 4.606 1.468 0.736 1.00 0.00 P
21
+ HETATM 20 O6 UNL 1 4.250 1.603 -0.916 1.00 0.00 O
22
+ HETATM 21 O7 UNL 1 5.490 0.285 0.947 1.00 0.00 O
23
+ HETATM 22 O8 UNL 1 5.496 2.862 1.161 1.00 0.00 O
24
+ HETATM 23 H1 UNL 1 -2.440 -3.285 -0.767 1.00 0.00 H
25
+ HETATM 24 H2 UNL 1 -0.416 -3.578 -1.283 1.00 0.00 H
26
+ HETATM 25 H3 UNL 1 -0.673 -2.604 -2.733 1.00 0.00 H
27
+ HETATM 26 H4 UNL 1 1.248 -2.914 -0.105 1.00 0.00 H
28
+ HETATM 27 H5 UNL 1 0.428 0.665 -0.952 1.00 0.00 H
29
+ HETATM 28 H6 UNL 1 -0.221 0.046 -2.463 1.00 0.00 H
30
+ HETATM 29 H7 UNL 1 -2.494 -0.259 -2.785 1.00 0.00 H
31
+ HETATM 30 H8 UNL 1 -4.737 0.362 -2.186 1.00 0.00 H
32
+ HETATM 31 H9 UNL 1 -3.399 1.573 1.654 1.00 0.00 H
33
+ HETATM 32 H10 UNL 1 -1.112 0.939 1.042 1.00 0.00 H
34
+ HETATM 33 H11 UNL 1 -6.265 0.656 -0.444 1.00 0.00 H
35
+ HETATM 34 H12 UNL 1 -5.843 1.326 1.192 1.00 0.00 H
36
+ HETATM 35 H13 UNL 1 -5.844 2.375 -0.330 1.00 0.00 H
37
+ HETATM 36 H14 UNL 1 1.892 0.142 0.193 1.00 0.00 H
38
+ HETATM 37 H15 UNL 1 3.086 -1.151 0.120 1.00 0.00 H
39
+ HETATM 38 H16 UNL 1 4.585 -1.539 2.094 1.00 0.00 H
40
+ HETATM 39 H17 UNL 1 4.769 2.311 -1.349 1.00 0.00 H
41
+ HETATM 40 H18 UNL 1 5.381 3.001 2.139 1.00 0.00 H
42
+ CONECT 1 2 23
43
+ CONECT 2 3 24 25
44
+ CONECT 3 4 4 5
45
+ CONECT 4 13 26
46
+ CONECT 5 6 27 28
47
+ CONECT 6 7 7 11
48
+ CONECT 7 8 29
49
+ CONECT 8 9 9 30
50
+ CONECT 9 10 12
51
+ CONECT 10 11 11 31
52
+ CONECT 11 32
53
+ CONECT 12 33 34 35
54
+ CONECT 13 14 36 37
55
+ CONECT 14 15
56
+ CONECT 15 16 17 17 18
57
+ CONECT 16 19
58
+ CONECT 18 38
59
+ CONECT 19 20 21 21 22
60
+ CONECT 20 39
61
+ CONECT 22 40
62
+ END
6j9w/6j9w_ligand.mol2 ADDED
@@ -0,0 +1,107 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Sat Aug 7 21:31:17 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6j9w_ligand
7
+ 45 46 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 -6.5720 -32.4110 -14.0950 C.3 1 TRE 0.1909
14
+ 2 C2 -7.8800 -32.1940 -13.3780 C.3 1 TRE 0.1342
15
+ 3 C3 -8.7470 -31.2120 -14.1950 C.3 1 TRE 0.1141
16
+ 4 C4 -7.9280 -29.9160 -14.3730 C.3 1 TRE 0.1119
17
+ 5 C5 -6.6190 -30.2440 -15.0670 C.3 1 TRE 0.1130
18
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The diff for this file is too large to render. See raw diff
 
6j9w/6j9w_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6j9w/6j9w_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6j9w/6j9w_rdkit_ligand.pdb ADDED
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1
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+ END
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+ ###
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+ ### Created by X-TOOL on Sat Aug 7 21:31:18 2021
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+ M END
97
+ $$$$