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THU-ATOM
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PDBbind_test

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linbc20 commited on
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1 Parent(s): 5360cc4

Add batch 30

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  1. 6ten/6ten_ligand.mol2 +138 -0
  2. 6ten/6ten_ligand.sdf +128 -0
  3. 6ten/6ten_protein_alphafold_aligned_tr_fix.pdb +0 -0
  4. 6ten/6ten_protein_esmfold_aligned_tr_fix.pdb +0 -0
  5. 6ten/6ten_protein_processed_fix.pdb +0 -0
  6. 6ten/6ten_rdkit_ligand.pdb +93 -0
  7. 6ueg/6ueg_ligand.mol2 +91 -0
  8. 6ueg/6ueg_ligand.sdf +83 -0
  9. 6ueg/6ueg_protein_alphafold_aligned_tr_fix.pdb +0 -0
  10. 6ueg/6ueg_protein_esmfold_aligned_tr_fix.pdb +0 -0
  11. 6ueg/6ueg_protein_processed_fix.pdb +0 -0
  12. 6ueg/6ueg_rdkit_ligand.pdb +58 -0
  13. 6ufn/6ufn_ligand.mol2 +95 -0
  14. 6ufn/6ufn_ligand.sdf +85 -0
  15. 6ufn/6ufn_protein_alphafold_aligned_tr_fix.pdb +0 -0
  16. 6ufn/6ufn_protein_esmfold_aligned_tr_fix.pdb +0 -0
  17. 6ufn/6ufn_protein_processed_fix.pdb +0 -0
  18. 6ufn/6ufn_rdkit_ligand.pdb +56 -0
  19. 6ufo/6ufo_ligand.mol2 +103 -0
  20. 6ufo/6ufo_ligand.sdf +93 -0
  21. 6ufo/6ufo_protein_alphafold_aligned_tr_fix.pdb +0 -0
  22. 6ufo/6ufo_protein_esmfold_aligned_tr_fix.pdb +0 -0
  23. 6ufo/6ufo_protein_processed_fix.pdb +0 -0
  24. 6ufo/6ufo_rdkit_ligand.pdb +61 -0
  25. 6uhu/6uhu_ligand.mol2 +99 -0
  26. 6uhu/6uhu_ligand.sdf +104 -0
  27. 6uhu/6uhu_protein_alphafold_aligned_tr_fix.pdb +0 -0
  28. 6uhu/6uhu_protein_esmfold_aligned_tr_fix.pdb +0 -0
  29. 6uhu/6uhu_protein_processed_fix.pdb +0 -0
  30. 6uhu/6uhu_rdkit_ligand.pdb +57 -0
  31. 6uhv/6uhv_ligand.mol2 +89 -0
  32. 6uhv/6uhv_ligand.sdf +79 -0
  33. 6uhv/6uhv_protein_alphafold_aligned_tr_fix.pdb +0 -0
  34. 6uhv/6uhv_protein_esmfold_aligned_tr_fix.pdb +0 -0
  35. 6uhv/6uhv_protein_processed_fix.pdb +0 -0
  36. 6uhv/6uhv_rdkit_ligand.pdb +52 -0
  37. 6uii/6uii_ligand.mol2 +81 -0
  38. 6uii/6uii_ligand.sdf +71 -0
  39. 6uii/6uii_protein_alphafold_aligned_tr_fix.pdb +0 -0
  40. 6uii/6uii_protein_esmfold_aligned_tr_fix.pdb +0 -0
  41. 6uii/6uii_protein_processed_fix.pdb +0 -0
  42. 6uii/6uii_rdkit_ligand.pdb +46 -0
  43. 6uil/6uil_ligand.mol2 +95 -0
  44. 6uil/6uil_ligand.sdf +85 -0
  45. 6uil/6uil_protein_alphafold_aligned_tr_fix.pdb +0 -0
  46. 6uil/6uil_protein_esmfold_aligned_tr_fix.pdb +0 -0
  47. 6uil/6uil_protein_processed_fix.pdb +0 -0
  48. 6uil/6uil_rdkit_ligand.pdb +56 -0
  49. 6uim/6uim_ligand.mol2 +91 -0
  50. 6uim/6uim_ligand.sdf +81 -0
6ten/6ten_ligand.mol2 ADDED
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+ ### Created by X-TOOL on Mon Aug 2 16:16:55 2021
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+ ###
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+
6ten/6ten_ligand.sdf ADDED
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+ $$$$
6ten/6ten_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6ten/6ten_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6ten/6ten_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6ten/6ten_rdkit_ligand.pdb ADDED
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+ COMPND 6ten_ligand
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+ HETATM 1 C1 UNL 1 -0.300 -0.015 -0.284 1.00 0.00 C
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+ HETATM 2 C2 UNL 1 -1.048 0.991 -0.834 1.00 0.00 C
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+ HETATM 4 C4 UNL 1 -2.233 -1.686 0.176 1.00 0.00 C
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+ HETATM 5 C5 UNL 1 -3.065 -1.459 1.338 1.00 0.00 C
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+ HETATM 6 C6 UNL 1 -3.640 -0.285 1.696 1.00 0.00 C
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+ HETATM 7 C7 UNL 1 -4.419 -0.152 2.857 1.00 0.00 C
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+ HETATM 8 C8 UNL 1 -4.629 -1.228 3.685 1.00 0.00 C
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+ HETATM 9 C9 UNL 1 -4.059 -2.436 3.350 1.00 0.00 C
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+ HETATM 10 C10 UNL 1 -3.297 -2.539 2.203 1.00 0.00 C
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+ HETATM 11 C11 UNL 1 -3.031 -1.384 -1.059 1.00 0.00 C
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+ HETATM 12 C12 UNL 1 -2.561 -1.807 -2.306 1.00 0.00 C
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+ HETATM 13 C13 UNL 1 -3.270 -1.583 -3.461 1.00 0.00 C
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+ HETATM 14 C14 UNL 1 -4.497 -0.918 -3.427 1.00 0.00 C
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+ HETATM 15 C15 UNL 1 -4.929 -0.513 -2.160 1.00 0.00 C
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+ HETATM 16 C16 UNL 1 -4.010 1.933 2.106 1.00 0.00 C
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+ HETATM 17 C17 UNL 1 0.848 2.384 -1.241 1.00 0.00 C
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+ HETATM 18 C18 UNL 1 1.627 1.363 -0.681 1.00 0.00 C
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+ HETATM 19 C19 UNL 1 1.066 0.189 -0.212 1.00 0.00 C
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+ HETATM 20 N1 UNL 1 1.907 -0.751 0.389 1.00 0.00 N
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+ HETATM 21 S1 UNL 1 1.537 3.858 -1.831 1.00 0.00 S
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+ HETATM 22 O1 UNL 1 2.865 3.538 -2.448 1.00 0.00 O
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+ HETATM 23 O2 UNL 1 0.637 4.380 -2.943 1.00 0.00 O
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+ HETATM 24 N2 UNL 1 1.658 5.088 -0.631 1.00 0.00 N
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+ HETATM 25 N3 UNL 1 -4.209 -0.750 -1.054 1.00 0.00 N
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+ HETATM 26 CL1 UNL 1 -1.025 -2.637 -2.366 1.00 0.00 CL
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+ HETATM 27 N4 UNL 1 -0.927 -1.207 0.094 1.00 0.00 N
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+ HETATM 28 O3 UNL 1 -3.657 0.961 1.146 1.00 0.00 O
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+ HETATM 29 O4 UNL 1 -4.867 1.181 2.939 1.00 0.00 O
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+ HETATM 30 F1 UNL 1 -2.927 2.324 2.888 1.00 0.00 F
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+ HETATM 31 F2 UNL 1 -4.644 3.018 1.536 1.00 0.00 F
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+ HETATM 32 C20 UNL 1 3.311 -0.793 0.409 1.00 0.00 C
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+ HETATM 33 N5 UNL 1 3.902 -1.790 1.141 1.00 0.00 N
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+ HETATM 34 C21 UNL 1 5.230 -1.944 1.228 1.00 0.00 C
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+ HETATM 35 N6 UNL 1 6.011 -1.073 0.562 1.00 0.00 N
37
+ HETATM 36 C22 UNL 1 5.481 -0.082 -0.166 1.00 0.00 C
38
+ HETATM 37 N7 UNL 1 4.144 0.022 -0.215 1.00 0.00 N
39
+ HETATM 38 O5 UNL 1 6.314 0.805 -0.845 1.00 0.00 O
40
+ HETATM 39 C23 UNL 1 7.723 0.688 -0.788 1.00 0.00 C
41
+ HETATM 40 N8 UNL 1 5.820 -2.987 1.995 1.00 0.00 N
42
+ HETATM 41 H1 UNL 1 -2.123 0.881 -0.936 1.00 0.00 H
43
+ HETATM 42 H2 UNL 1 -1.149 2.951 -1.740 1.00 0.00 H
44
+ HETATM 43 H3 UNL 1 -2.178 -2.863 0.063 1.00 0.00 H
45
+ HETATM 44 H4 UNL 1 -5.237 -1.125 4.590 1.00 0.00 H
46
+ HETATM 45 H5 UNL 1 -4.234 -3.271 4.014 1.00 0.00 H
47
+ HETATM 46 H6 UNL 1 -2.877 -3.516 2.001 1.00 0.00 H
48
+ HETATM 47 H7 UNL 1 -2.902 -1.913 -4.426 1.00 0.00 H
49
+ HETATM 48 H8 UNL 1 -5.077 -0.727 -4.318 1.00 0.00 H
50
+ HETATM 49 H9 UNL 1 -5.893 0.008 -2.144 1.00 0.00 H
51
+ HETATM 50 H10 UNL 1 2.679 1.600 -0.654 1.00 0.00 H
52
+ HETATM 51 H11 UNL 1 1.410 -1.536 0.929 1.00 0.00 H
53
+ HETATM 52 H12 UNL 1 0.711 5.462 -0.445 1.00 0.00 H
54
+ HETATM 53 H13 UNL 1 2.235 5.863 -1.058 1.00 0.00 H
55
+ HETATM 54 H14 UNL 1 -0.191 -1.971 0.392 1.00 0.00 H
56
+ HETATM 55 H15 UNL 1 8.170 0.400 -1.764 1.00 0.00 H
57
+ HETATM 56 H16 UNL 1 8.087 -0.021 -0.030 1.00 0.00 H
58
+ HETATM 57 H17 UNL 1 8.164 1.677 -0.522 1.00 0.00 H
59
+ HETATM 58 H18 UNL 1 5.260 -3.832 2.270 1.00 0.00 H
60
+ HETATM 59 H19 UNL 1 6.806 -2.935 2.294 1.00 0.00 H
61
+ CONECT 1 2 2 19 27
62
+ CONECT 2 3 41
63
+ CONECT 3 17 17 42
64
+ CONECT 4 5 11 27 43
65
+ CONECT 5 6 6 10
66
+ CONECT 6 7 28
67
+ CONECT 7 8 8 29
68
+ CONECT 8 9 44
69
+ CONECT 9 10 10 45
70
+ CONECT 10 46
71
+ CONECT 11 12 12 25
72
+ CONECT 12 13 26
73
+ CONECT 13 14 14 47
74
+ CONECT 14 15 48
75
+ CONECT 15 25 25 49
76
+ CONECT 16 28 29 30 31
77
+ CONECT 17 18 21
78
+ CONECT 18 19 19 50
79
+ CONECT 19 20
80
+ CONECT 20 32 51
81
+ CONECT 21 22 22 23 23
82
+ CONECT 21 24
83
+ CONECT 24 52 53
84
+ CONECT 27 54
85
+ CONECT 32 33 33 37
86
+ CONECT 33 34
87
+ CONECT 34 35 35 40
88
+ CONECT 35 36
89
+ CONECT 36 37 37 38
90
+ CONECT 38 39
91
+ CONECT 39 55 56 57
92
+ CONECT 40 58 59
93
+ END
6ueg/6ueg_ligand.mol2 ADDED
@@ -0,0 +1,91 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:16:57 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6ueg_ligand
7
+ 37 38 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C20 -6.0270 -0.8540 52.0930 C.2 1 Q5G 0.0356
14
+ 2 C01 -8.3740 -4.9600 45.3380 C.ar 1 Q5G -0.0868
15
+ 3 C02 -8.9850 -6.1710 44.9530 C.ar 1 Q5G -0.0862
16
+ 4 C03 -8.7120 -7.3710 45.6300 C.ar 1 Q5G -0.0459
17
+ 5 C04 -7.8130 -7.3800 46.7210 C.ar 1 Q5G 0.1164
18
+ 6 C05 -7.1940 -6.1720 47.1170 C.ar 1 Q5G 0.0997
19
+ 7 C06 -7.4840 -4.9680 46.4060 C.ar 1 Q5G -0.0490
20
+ 8 N07 -6.2720 -6.1920 48.2570 N.am 1 Q5G -0.2167
21
+ 9 C08 -6.3720 -7.2070 49.2470 C.3 1 Q5G 0.1007
22
+ 10 C09 -7.3300 -8.3520 48.9100 C.3 1 Q5G 0.1905
23
+ 11 O10 -7.4890 -8.6120 47.4870 O.3 1 Q5G -0.2981
24
+ 12 C11 -7.0520 -9.7320 49.5350 C.2 1 Q5G 0.2095
25
+ 13 O12 -7.7620 -10.6350 49.1930 O.2 1 Q5G -0.3939
26
+ 14 N13 -5.9770 -9.9570 50.4960 N.am 1 Q5G -0.2984
27
+ 15 C14 -5.2200 -5.1410 48.3010 C.2 1 Q5G 0.2135
28
+ 16 O15 -5.1400 -4.2840 47.4340 O.2 1 Q5G -0.3852
29
+ 17 C16 -4.2660 -5.1160 49.5070 C.3 1 Q5G 0.0889
30
+ 18 S17 -5.2140 -4.1450 50.7540 S.3 1 Q5G -0.1369
31
+ 19 C18 -5.5510 -2.4660 50.0960 C.3 1 Q5G 0.0075
32
+ 20 C19 -5.0330 -1.3710 51.0420 C.3 1 Q5G 0.0094
33
+ 21 O21 -7.1360 -1.4220 52.2930 O.co2 1 Q5G -0.5690
34
+ 22 O22 -5.7380 0.1610 52.7810 O.co2 1 Q5G -0.5690
35
+ 23 H1 -8.5943 -4.0390 44.8105 H 1 Q5G 0.0484
36
+ 24 H2 -9.6780 -6.1760 44.1194 H 1 Q5G 0.0460
37
+ 25 H3 -9.1911 -8.2911 45.3156 H 1 Q5G 0.0495
38
+ 26 H4 -7.0017 -4.0441 46.7042 H 1 Q5G 0.0466
39
+ 27 H5 -6.7160 -6.7389 50.1811 H 1 Q5G 0.0637
40
+ 28 H6 -5.3700 -7.6348 49.3986 H 1 Q5G 0.0637
41
+ 29 H7 -8.3070 -8.0232 49.2939 H 1 Q5G 0.0915
42
+ 30 H8 -5.8307 -10.8695 50.8780 H 1 Q5G 0.1815
43
+ 31 H9 -5.3867 -9.1987 50.7725 H 1 Q5G 0.1815
44
+ 32 H10 -3.3187 -4.6178 49.2531 H 1 Q5G 0.0621
45
+ 33 H11 -4.0593 -6.1335 49.8703 H 1 Q5G 0.0621
46
+ 34 H12 -6.6369 -2.3437 49.9697 H 1 Q5G 0.0396
47
+ 35 H13 -5.0540 -2.3589 49.1205 H 1 Q5G 0.0396
48
+ 36 H14 -4.1602 -1.7748 51.5761 H 1 Q5G 0.0438
49
+ 37 H15 -4.7217 -0.5150 50.4253 H 1 Q5G 0.0438
50
+ @<TRIPOS>BOND
51
+ 1 20 1 1
52
+ 2 1 21 ar
53
+ 3 1 22 ar
54
+ 4 2 3 ar
55
+ 5 7 2 ar
56
+ 6 4 3 ar
57
+ 7 5 4 ar
58
+ 8 6 5 ar
59
+ 9 5 11 1
60
+ 10 6 7 ar
61
+ 11 8 6 1
62
+ 12 8 9 1
63
+ 13 15 8 am
64
+ 14 9 10 1
65
+ 15 10 11 1
66
+ 16 10 12 1
67
+ 17 12 13 2
68
+ 18 12 14 am
69
+ 19 15 16 2
70
+ 20 17 15 1
71
+ 21 18 17 1
72
+ 22 19 18 1
73
+ 23 19 20 1
74
+ 24 2 23 1
75
+ 25 3 24 1
76
+ 26 4 25 1
77
+ 27 7 26 1
78
+ 28 9 27 1
79
+ 29 9 28 1
80
+ 30 10 29 1
81
+ 31 14 30 1
82
+ 32 14 31 1
83
+ 33 17 32 1
84
+ 34 17 33 1
85
+ 35 19 34 1
86
+ 36 19 35 1
87
+ 37 20 36 1
88
+ 38 20 37 1
89
+ @<TRIPOS>SUBSTRUCTURE
90
+ 1 Q5G 1
91
+
6ueg/6ueg_ligand.sdf ADDED
@@ -0,0 +1,83 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6ueg_ligand
2
+ -I-interpret-
3
+
4
+ 38 39 0 0 0 0 0 0 0 0999 V2000
5
+ -6.0270 -0.8540 52.0930 C 0 0 0 0 0
6
+ -8.3740 -4.9600 45.3380 C 0 0 0 0 0
7
+ -8.9850 -6.1710 44.9530 C 0 0 0 0 0
8
+ -8.7120 -7.3710 45.6300 C 0 0 0 0 0
9
+ -7.8130 -7.3800 46.7210 C 0 0 0 0 0
10
+ -7.1940 -6.1720 47.1170 C 0 0 0 0 0
11
+ -7.4840 -4.9680 46.4060 C 0 0 0 0 0
12
+ -6.2720 -6.1920 48.2570 N 0 0 0 0 0
13
+ -6.3720 -7.2070 49.2470 C 0 0 0 0 0
14
+ -7.3300 -8.3520 48.9100 C 0 0 0 0 0
15
+ -7.4890 -8.6120 47.4870 O 0 0 0 0 0
16
+ -7.0520 -9.7320 49.5350 C 0 0 0 0 0
17
+ -7.7620 -10.6350 49.1930 O 0 0 0 0 0
18
+ -5.9770 -9.9570 50.4960 N 0 0 0 0 0
19
+ -5.2200 -5.1410 48.3010 C 0 0 0 0 0
20
+ -5.1400 -4.2840 47.4340 O 0 0 0 0 0
21
+ -4.2660 -5.1160 49.5070 C 0 0 0 0 0
22
+ -5.2140 -4.1450 50.7540 S 0 0 0 0 0
23
+ -5.5510 -2.4660 50.0960 C 0 0 0 0 0
24
+ -5.0330 -1.3710 51.0420 C 0 0 0 0 0
25
+ -7.1360 -1.4220 52.2930 O 0 0 0 0 0
26
+ -5.7380 0.1610 52.7810 O 0 0 0 0 0
27
+ -8.5955 -4.0339 44.8076 H 0 0 0 0 0
28
+ -9.6818 -6.1760 44.1148 H 0 0 0 0 0
29
+ -9.1938 -8.2962 45.3139 H 0 0 0 0 0
30
+ -6.9991 -4.0390 46.7059 H 0 0 0 0 0
31
+ -6.7586 -6.7296 50.1474 H 0 0 0 0 0
32
+ -5.3798 -7.6473 49.3458 H 0 0 0 0 0
33
+ -8.2278 -7.9316 49.3631 H 0 0 0 0 0
34
+ -5.8250 -10.8887 50.8823 H 0 0 0 0 0
35
+ -5.3776 -9.1826 50.7813 H 0 0 0 0 0
36
+ -3.2966 -4.6759 49.2731 H 0 0 0 0 0
37
+ -3.9986 -6.1126 49.8581 H 0 0 0 0 0
38
+ -6.6295 -2.3479 49.9915 H 0 0 0 0 0
39
+ -5.0401 -2.3631 49.1387 H 0 0 0 0 0
40
+ -4.2073 -1.8154 51.5977 H 0 0 0 0 0
41
+ -4.7861 -0.5168 50.4115 H 0 0 0 0 0
42
+ -7.2200 -2.1743 51.7026 H 0 0 0 0 0
43
+ 20 1 1 0 0 0
44
+ 1 21 1 0 0 0
45
+ 1 22 2 0 0 0
46
+ 2 3 4 0 0 0
47
+ 7 2 4 0 0 0
48
+ 4 3 4 0 0 0
49
+ 5 4 4 0 0 0
50
+ 6 5 4 0 0 0
51
+ 5 11 1 0 0 0
52
+ 6 7 4 0 0 0
53
+ 8 6 1 0 0 0
54
+ 8 9 1 0 0 0
55
+ 15 8 1 0 0 0
56
+ 9 10 1 0 0 0
57
+ 10 11 1 0 0 0
58
+ 10 12 1 0 0 0
59
+ 12 13 2 0 0 0
60
+ 12 14 1 0 0 0
61
+ 15 16 2 0 0 0
62
+ 17 15 1 0 0 0
63
+ 18 17 1 0 0 0
64
+ 19 18 1 0 0 0
65
+ 19 20 1 0 0 0
66
+ 2 23 1 0 0 0
67
+ 3 24 1 0 0 0
68
+ 4 25 1 0 0 0
69
+ 7 26 1 0 0 0
70
+ 9 27 1 0 0 0
71
+ 9 28 1 0 0 0
72
+ 10 29 1 0 0 0
73
+ 14 30 1 0 0 0
74
+ 14 31 1 0 0 0
75
+ 17 32 1 0 0 0
76
+ 17 33 1 0 0 0
77
+ 19 34 1 0 0 0
78
+ 19 35 1 0 0 0
79
+ 20 36 1 0 0 0
80
+ 20 37 1 0 0 0
81
+ 21 38 1 0 0 0
82
+ M END
83
+ $$$$
6ueg/6ueg_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6ueg/6ueg_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6ueg/6ueg_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6ueg/6ueg_rdkit_ligand.pdb ADDED
@@ -0,0 +1,58 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6ueg_ligand
2
+ HETATM 1 C1 UNL 1 5.825 0.618 -0.108 1.00 0.00 C
3
+ HETATM 2 C2 UNL 1 -0.448 -3.605 0.257 1.00 0.00 C
4
+ HETATM 3 C3 UNL 1 -1.723 -4.089 0.212 1.00 0.00 C
5
+ HETATM 4 C4 UNL 1 -2.745 -3.161 0.222 1.00 0.00 C
6
+ HETATM 5 C5 UNL 1 -2.528 -1.792 0.276 1.00 0.00 C
7
+ HETATM 6 C6 UNL 1 -1.208 -1.350 0.321 1.00 0.00 C
8
+ HETATM 7 C7 UNL 1 -0.162 -2.237 0.311 1.00 0.00 C
9
+ HETATM 8 N1 UNL 1 -1.016 0.071 0.361 1.00 0.00 N
10
+ HETATM 9 C8 UNL 1 -2.166 0.941 0.412 1.00 0.00 C
11
+ HETATM 10 C9 UNL 1 -3.326 0.363 -0.302 1.00 0.00 C
12
+ HETATM 11 O1 UNL 1 -3.595 -0.903 0.283 1.00 0.00 O
13
+ HETATM 12 C10 UNL 1 -4.544 1.203 -0.215 1.00 0.00 C
14
+ HETATM 13 O2 UNL 1 -5.566 0.695 0.313 1.00 0.00 O
15
+ HETATM 14 N2 UNL 1 -4.625 2.522 -0.683 1.00 0.00 N
16
+ HETATM 15 C11 UNL 1 0.297 0.603 0.419 1.00 0.00 C
17
+ HETATM 16 O3 UNL 1 1.252 -0.082 0.820 1.00 0.00 O
18
+ HETATM 17 C12 UNL 1 0.660 2.005 0.004 1.00 0.00 C
19
+ HETATM 18 S1 UNL 1 2.121 1.897 -1.095 1.00 0.00 S
20
+ HETATM 19 C13 UNL 1 3.556 1.377 -0.155 1.00 0.00 C
21
+ HETATM 20 C14 UNL 1 4.740 1.012 -1.035 1.00 0.00 C
22
+ HETATM 21 O4 UNL 1 5.935 -0.697 0.318 1.00 0.00 O
23
+ HETATM 22 O5 UNL 1 6.635 1.462 0.295 1.00 0.00 O
24
+ HETATM 23 H1 UNL 1 0.396 -4.282 0.247 1.00 0.00 H
25
+ HETATM 24 H2 UNL 1 -1.958 -5.137 0.167 1.00 0.00 H
26
+ HETATM 25 H3 UNL 1 -3.802 -3.491 0.192 1.00 0.00 H
27
+ HETATM 26 H4 UNL 1 0.873 -1.924 0.323 1.00 0.00 H
28
+ HETATM 27 H5 UNL 1 -1.934 1.981 0.123 1.00 0.00 H
29
+ HETATM 28 H6 UNL 1 -2.429 0.977 1.525 1.00 0.00 H
30
+ HETATM 29 H7 UNL 1 -3.036 0.185 -1.376 1.00 0.00 H
31
+ HETATM 30 H8 UNL 1 -4.349 2.753 -1.645 1.00 0.00 H
32
+ HETATM 31 H9 UNL 1 -4.963 3.276 -0.059 1.00 0.00 H
33
+ HETATM 32 H10 UNL 1 -0.163 2.474 -0.529 1.00 0.00 H
34
+ HETATM 33 H11 UNL 1 0.945 2.575 0.879 1.00 0.00 H
35
+ HETATM 34 H12 UNL 1 3.926 2.203 0.511 1.00 0.00 H
36
+ HETATM 35 H13 UNL 1 3.364 0.519 0.499 1.00 0.00 H
37
+ HETATM 36 H14 UNL 1 5.058 1.848 -1.653 1.00 0.00 H
38
+ HETATM 37 H15 UNL 1 4.438 0.133 -1.690 1.00 0.00 H
39
+ HETATM 38 H16 UNL 1 6.263 -0.940 1.254 1.00 0.00 H
40
+ CONECT 1 20 21 22 22
41
+ CONECT 2 3 3 7 23
42
+ CONECT 3 4 24
43
+ CONECT 4 5 5 25
44
+ CONECT 5 6 11
45
+ CONECT 6 7 7 8
46
+ CONECT 7 26
47
+ CONECT 8 9 15
48
+ CONECT 9 10 27 28
49
+ CONECT 10 11 12 29
50
+ CONECT 12 13 13 14
51
+ CONECT 14 30 31
52
+ CONECT 15 16 16 17
53
+ CONECT 17 18 32 33
54
+ CONECT 18 19
55
+ CONECT 19 20 34 35
56
+ CONECT 20 36 37
57
+ CONECT 21 38
58
+ END
6ufn/6ufn_ligand.mol2 ADDED
@@ -0,0 +1,95 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:16:58 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6ufn_ligand
7
+ 40 39 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C11 27.6410 40.0280 34.4490 C.3 1 Q6M -0.0288
14
+ 2 C12 28.8590 40.9660 34.2770 C.3 1 Q6M 0.0275
15
+ 3 C13 29.0510 41.3940 32.7970 C.3 1 Q6M -0.0305
16
+ 4 C01 18.0160 40.9240 34.7130 C.3 1 Q6M -0.0109
17
+ 5 C02 19.3280 40.2990 34.2170 C.3 1 Q6M 0.1615
18
+ 6 C05 20.5480 40.7580 35.0410 C.3 1 Q6M 0.0007
19
+ 7 C06 21.9170 40.3920 34.4530 C.3 1 Q6M -0.0480
20
+ 8 C07 23.0210 40.2260 35.5180 C.3 1 Q6M -0.0481
21
+ 9 C08 24.4430 40.4100 34.9650 C.3 1 Q6M -0.0126
22
+ 10 C09 25.5420 39.6730 35.7740 C.3 1 Q6M -0.0337
23
+ 11 N10 26.8620 40.3520 35.6750 N.4 1 Q6M 0.2271
24
+ 12 N14 30.4370 41.8210 32.5560 N.4 1 Q6M 0.2187
25
+ 13 O03 19.2690 38.9040 34.2980 O.3 1 Q6M -0.3649
26
+ 14 O04 19.5650 40.6370 32.8870 O.3 1 Q6M -0.3649
27
+ 15 H1 27.9981 38.9899 34.5182 H 1 Q6M 0.0816
28
+ 16 H2 26.9847 40.1323 33.5724 H 1 Q6M 0.0816
29
+ 17 H3 29.7640 40.4407 34.6162 H 1 Q6M 0.0369
30
+ 18 H4 28.7054 41.8657 34.8910 H 1 Q6M 0.0369
31
+ 19 H5 28.3714 42.2290 32.5713 H 1 Q6M 0.0815
32
+ 20 H6 28.8162 40.5426 32.1413 H 1 Q6M 0.0815
33
+ 21 H7 17.1814 40.5646 34.0932 H 1 Q6M 0.0281
34
+ 22 H8 18.0813 42.0196 34.6404 H 1 Q6M 0.0281
35
+ 23 H9 17.8454 40.6354 35.7607 H 1 Q6M 0.0281
36
+ 24 H10 20.4745 40.3010 36.0388 H 1 Q6M 0.0317
37
+ 25 H11 20.5012 41.8530 35.1348 H 1 Q6M 0.0317
38
+ 26 H12 22.2212 41.1882 33.7577 H 1 Q6M 0.0267
39
+ 27 H13 21.8178 39.4440 33.9041 H 1 Q6M 0.0267
40
+ 28 H14 22.9424 39.2156 35.9456 H 1 Q6M 0.0267
41
+ 29 H15 22.8563 40.9727 36.3088 H 1 Q6M 0.0267
42
+ 30 H16 24.6768 41.4849 34.9660 H 1 Q6M 0.0317
43
+ 31 H17 24.4629 40.0314 33.9324 H 1 Q6M 0.0317
44
+ 32 H18 25.6406 38.6484 35.3862 H 1 Q6M 0.0814
45
+ 33 H19 25.2402 39.6375 36.8312 H 1 Q6M 0.0814
46
+ 34 H20 26.7044 41.3474 35.6923 H 1 Q6M 0.2013
47
+ 35 H21 27.4126 40.0849 36.4760 H 1 Q6M 0.2013
48
+ 36 H22 30.5414 42.0945 31.5914 H 1 Q6M 0.1994
49
+ 37 H23 31.0637 41.0580 32.7586 H 1 Q6M 0.1994
50
+ 38 H24 30.6562 42.6033 33.1526 H 1 Q6M 0.1994
51
+ 39 H25 19.1077 38.6467 35.1982 H 1 Q6M 0.2127
52
+ 40 H26 19.6096 41.5824 32.8048 H 1 Q6M 0.2127
53
+ @<TRIPOS>BOND
54
+ 1 1 2 1
55
+ 2 11 1 1
56
+ 3 2 3 1
57
+ 4 3 12 1
58
+ 5 5 4 1
59
+ 6 6 5 1
60
+ 7 5 13 1
61
+ 8 5 14 1
62
+ 9 7 6 1
63
+ 10 8 7 1
64
+ 11 9 8 1
65
+ 12 10 9 1
66
+ 13 10 11 1
67
+ 14 1 15 1
68
+ 15 1 16 1
69
+ 16 2 17 1
70
+ 17 2 18 1
71
+ 18 3 19 1
72
+ 19 3 20 1
73
+ 20 4 21 1
74
+ 21 4 22 1
75
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6ufn/6ufn_ligand.sdf ADDED
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+ $$$$
6ufn/6ufn_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6ufn/6ufn_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6ufn/6ufn_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6ufn/6ufn_rdkit_ligand.pdb ADDED
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1
+ COMPND 6ufn_ligand
2
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14
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17
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18
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41
+ HETATM 40 H26 UNL 1 -5.248 0.415 2.283 1.00 0.00 H
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+ CONECT 1 2 11 15 16
43
+ CONECT 2 3 17 18
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+ CONECT 4 5 21 22 23
46
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+ CONECT 6 7 24 25
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+ CONECT 7 8 26 27
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+ CONECT 8 9 28 29
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+ CONECT 9 10 30 31
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+ CONECT 10 11 32 33
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+ CONECT 11 34 35
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+ CONECT 12 36 37 38
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+ CONECT 13 39
55
+ CONECT 14 40
56
+ END
6ufo/6ufo_ligand.mol2 ADDED
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1
+ ###
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+ ### Created by X-TOOL on Mon Aug 2 16:16:58 2021
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+ ###
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+
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6ufo/6ufo_ligand.sdf ADDED
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+ M END
93
+ $$$$
6ufo/6ufo_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6ufo/6ufo_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6ufo/6ufo_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6ufo/6ufo_rdkit_ligand.pdb ADDED
@@ -0,0 +1,61 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6ufo_ligand
2
+ HETATM 1 C1 UNL 1 -0.257 -1.046 1.144 1.00 0.00 C
3
+ HETATM 2 C2 UNL 1 -1.542 -0.812 0.398 1.00 0.00 C
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+ HETATM 3 C3 UNL 1 -3.877 -1.422 0.418 1.00 0.00 C
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+ HETATM 4 C4 UNL 1 -4.040 0.037 0.070 1.00 0.00 C
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+ HETATM 5 C5 UNL 1 -5.500 0.312 -0.283 1.00 0.00 C
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+ HETATM 6 C6 UNL 1 6.440 0.145 -0.039 1.00 0.00 C
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+ HETATM 7 C7 UNL 1 4.236 -0.515 -0.421 1.00 0.00 C
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+ HETATM 8 C8 UNL 1 3.590 0.799 -0.128 1.00 0.00 C
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+ HETATM 9 C9 UNL 1 2.312 0.963 -0.869 1.00 0.00 C
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+ HETATM 10 C10 UNL 1 1.243 -0.045 -0.608 1.00 0.00 C
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+ HETATM 11 C11 UNL 1 0.826 -0.070 0.809 1.00 0.00 C
13
+ HETATM 12 N1 UNL 1 -2.544 -1.784 0.765 1.00 0.00 N1+
14
+ HETATM 13 N2 UNL 1 -5.692 1.700 -0.621 1.00 0.00 N1+
15
+ HETATM 14 O1 UNL 1 5.417 -0.717 0.210 1.00 0.00 O
16
+ HETATM 15 O2 UNL 1 4.421 1.853 -0.588 1.00 0.00 O
17
+ HETATM 16 O3 UNL 1 3.510 1.022 1.244 1.00 0.00 O
18
+ HETATM 17 H1 UNL 1 0.064 -2.088 0.940 1.00 0.00 H
19
+ HETATM 18 H2 UNL 1 -0.474 -0.986 2.230 1.00 0.00 H
20
+ HETATM 19 H3 UNL 1 -1.871 0.224 0.552 1.00 0.00 H
21
+ HETATM 20 H4 UNL 1 -1.378 -0.939 -0.706 1.00 0.00 H
22
+ HETATM 21 H5 UNL 1 -4.136 -1.989 -0.524 1.00 0.00 H
23
+ HETATM 22 H6 UNL 1 -4.623 -1.739 1.160 1.00 0.00 H
24
+ HETATM 23 H7 UNL 1 -3.824 0.637 0.964 1.00 0.00 H
25
+ HETATM 24 H8 UNL 1 -3.422 0.355 -0.765 1.00 0.00 H
26
+ HETATM 25 H9 UNL 1 -5.778 -0.290 -1.179 1.00 0.00 H
27
+ HETATM 26 H10 UNL 1 -6.176 0.036 0.559 1.00 0.00 H
28
+ HETATM 27 H11 UNL 1 7.364 -0.202 0.529 1.00 0.00 H
29
+ HETATM 28 H12 UNL 1 6.295 1.179 0.364 1.00 0.00 H
30
+ HETATM 29 H13 UNL 1 6.719 0.153 -1.104 1.00 0.00 H
31
+ HETATM 30 H14 UNL 1 4.402 -0.594 -1.541 1.00 0.00 H
32
+ HETATM 31 H15 UNL 1 3.522 -1.355 -0.220 1.00 0.00 H
33
+ HETATM 32 H16 UNL 1 2.586 0.951 -1.966 1.00 0.00 H
34
+ HETATM 33 H17 UNL 1 1.896 1.974 -0.660 1.00 0.00 H
35
+ HETATM 34 H18 UNL 1 0.399 0.226 -1.311 1.00 0.00 H
36
+ HETATM 35 H19 UNL 1 1.614 -1.055 -0.957 1.00 0.00 H
37
+ HETATM 36 H20 UNL 1 0.536 0.950 1.124 1.00 0.00 H
38
+ HETATM 37 H21 UNL 1 1.716 -0.380 1.418 1.00 0.00 H
39
+ HETATM 38 H22 UNL 1 -2.507 -1.843 1.828 1.00 0.00 H
40
+ HETATM 39 H23 UNL 1 -2.293 -2.737 0.440 1.00 0.00 H
41
+ HETATM 40 H24 UNL 1 -5.106 1.934 -1.453 1.00 0.00 H
42
+ HETATM 41 H25 UNL 1 -6.683 1.840 -0.855 1.00 0.00 H
43
+ HETATM 42 H26 UNL 1 -5.378 2.312 0.180 1.00 0.00 H
44
+ HETATM 43 H27 UNL 1 3.966 2.685 -0.242 1.00 0.00 H
45
+ HETATM 44 H28 UNL 1 4.029 0.320 1.746 1.00 0.00 H
46
+ CONECT 1 2 11 17 18
47
+ CONECT 2 12 19 20
48
+ CONECT 3 4 12 21 22
49
+ CONECT 4 5 23 24
50
+ CONECT 5 13 25 26
51
+ CONECT 6 14 27 28 29
52
+ CONECT 7 8 14 30 31
53
+ CONECT 8 9 15 16
54
+ CONECT 9 10 32 33
55
+ CONECT 10 11 34 35
56
+ CONECT 11 36 37
57
+ CONECT 12 38 39
58
+ CONECT 13 40 41 42
59
+ CONECT 15 43
60
+ CONECT 16 44
61
+ END
6uhu/6uhu_ligand.mol2 ADDED
@@ -0,0 +1,99 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # Name: 6uhu_ligand
2
+ # Creating user name: wangrx
3
+ # Creation time: Thu Aug 5 18:20:41 2021
4
+
5
+ # Modifying user name: wangrx
6
+ # Modification time: Thu Aug 5 18:21:11 2021
7
+
8
+ @<TRIPOS>MOLECULE
9
+ 6uhu_ligand
10
+ 41 40 1 0 0
11
+ SMALL
12
+ GAST_HUCK
13
+
14
+
15
+ @<TRIPOS>ATOM
16
+ 1 C10 20.7110 40.7790 34.9850 C.3 1 Q7V -0.3457
17
+ 2 B11 19.4940 40.5210 34.0190 B 1 Q7V 4.0000
18
+ 3 C02 28.4660 42.2720 32.1790 C.3 1 Q7V -0.0305
19
+ 4 C03 27.2500 41.8740 33.0280 C.3 1 Q7V 0.0275
20
+ 5 C04 27.6440 40.7750 34.0050 C.3 1 Q7V -0.0288
21
+ 6 C06 25.7240 39.8680 35.5130 C.3 1 Q7V -0.0338
22
+ 7 C07 24.4770 40.2500 34.7260 C.3 1 Q7V -0.0149
23
+ 8 C08 23.1650 40.1080 35.4840 C.3 1 Q7V -0.0755
24
+ 9 C09 21.9590 40.0480 34.5500 C.3 1 Q7V -0.1825
25
+ 10 N01 28.1730 42.4980 30.7890 N.4 1 Q7V 0.2187
26
+ 11 N05 26.9280 40.6700 35.3110 N.4 1 Q7V 0.2271
27
+ 12 O12 18.4880 41.5740 34.1540 O.3 1 Q7V -0.4105
28
+ 13 O13 19.9460 40.5100 32.6140 O.3 1 Q7V -0.4105
29
+ 14 O14 18.8640 39.2270 34.3140 O.3 1 Q7V -0.4105
30
+ 15 H2 20.9797 41.5683 35.7025 H 1 Q7V -0.2101
31
+ 16 H3 20.0184 40.0701 35.4621 H 1 Q7V -0.2101
32
+ 17 H4 29.2113 41.4658 32.2466 H 1 Q7V 0.0815
33
+ 18 H5 28.8885 43.1979 32.5963 H 1 Q7V 0.0815
34
+ 19 H6 26.4484 41.5078 32.3697 H 1 Q7V 0.0369
35
+ 20 H7 26.8926 42.7505 33.5884 H 1 Q7V 0.0369
36
+ 21 H8 28.7107 40.9157 34.2338 H 1 Q7V 0.0816
37
+ 22 H9 27.5040 39.8164 33.4839 H 1 Q7V 0.0816
38
+ 23 H10 25.9733 38.8296 35.2494 H 1 Q7V 0.0814
39
+ 24 H11 25.4679 39.9238 36.5813 H 1 Q7V 0.0814
40
+ 25 H12 24.4266 39.6072 33.8348 H 1 Q7V 0.0316
41
+ 26 H13 24.5788 41.3003 34.4154 H 1 Q7V 0.0316
42
+ 27 H14 23.0494 40.9714 36.1556 H 1 Q7V 0.0243
43
+ 28 H15 23.1983 39.1830 36.0783 H 1 Q7V 0.0243
44
+ 29 H16 22.2689 40.4694 33.5823 H 1 Q7V -0.0084
45
+ 30 H17 21.6935 38.9884 34.4204 H 1 Q7V -0.0084
46
+ 31 H18 29.0192 42.7535 30.3045 H 1 Q7V 0.1994
47
+ 32 H19 27.4994 43.2431 30.7044 H 1 Q7V 0.1994
48
+ 33 H20 27.7952 41.6558 30.3840 H 1 Q7V 0.1994
49
+ 34 H21 26.6751 41.6129 35.5621 H 1 Q7V 0.2013
50
+ 35 H22 27.6061 40.3176 35.9683 H 1 Q7V 0.2013
51
+ 36 H23 17.7787 41.4130 33.5428 H 1 Q7V 0.2052
52
+ 37 H24 17.7788 41.4130 33.5428 H 1 Q7V 0.2052
53
+ 38 H25 20.3206 41.3555 32.3964 H 1 Q7V 0.2052
54
+ 39 H26 20.3206 41.3555 32.3964 H 1 Q7V 0.2052
55
+ 40 H27 18.5233 39.2368 35.2008 H 1 Q7V 0.2052
56
+ 41 H28 18.5233 39.2368 35.2008 H 1 Q7V 0.2052
57
+ @<TRIPOS>BOND
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+ 1 1 2 1
59
+ 2 9 1 1
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+ 3 2 12 1
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+ 4 2 14 1
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73
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74
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75
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76
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78
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79
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82
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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
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90
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91
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92
+ 35 12 36 1
93
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94
+ 37 13 38 1
95
+ 38 13 39 1
96
+ 39 14 40 1
97
+ 40 14 41 1
98
+ @<TRIPOS>SUBSTRUCTURE
99
+ 1 Q7V 1 PERM 0 **** **** 0 ROOT
6uhu/6uhu_ligand.sdf ADDED
@@ -0,0 +1,104 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6uhu_ligand
2
+
3
+ Created by X-TOOL on Mon Aug 2 16:17:20 2021
4
+ 42 41 0 0 0 0 0 0 0 0999 V2000
5
+ 20.7110 40.7790 34.9850 C 0 0 0 4 0 5
6
+ 19.4940 40.5210 34.0190 B 0 0 0 1 0 4
7
+ 28.4660 42.2720 32.1790 C 0 0 0 3 0 4
8
+ 27.2500 41.8740 33.0280 C 0 0 0 3 0 4
9
+ 27.6440 40.7750 34.0050 C 0 0 0 3 0 4
10
+ 25.7240 39.8680 35.5130 C 0 0 0 3 0 4
11
+ 24.4770 40.2500 34.7260 C 0 0 0 3 0 4
12
+ 23.1650 40.1080 35.4840 C 0 0 0 3 0 4
13
+ 21.9590 40.0480 34.5500 C 0 0 0 3 0 4
14
+ 28.1730 42.4980 30.7890 N 0 3 0 4 0 4
15
+ 26.9280 40.6700 35.3110 N 0 3 0 3 0 4
16
+ 18.4880 41.5740 34.1540 O 0 0 0 3 0 3
17
+ 19.9460 40.5100 32.6140 O 0 0 0 3 0 3
18
+ 18.8640 39.2270 34.3140 O 0 0 0 3 0 3
19
+ 20.2261 41.2310 34.1072 H 0 0 0 1 0 1
20
+ 20.9797 41.5683 35.7025 H 0 0 0 1 0 1
21
+ 20.0184 40.0701 35.4621 H 0 0 0 1 0 1
22
+ 29.2113 41.4658 32.2466 H 0 0 0 1 0 1
23
+ 28.8885 43.1979 32.5963 H 0 0 0 1 0 1
24
+ 26.4484 41.5078 32.3697 H 0 0 0 1 0 1
25
+ 26.8926 42.7505 33.5884 H 0 0 0 1 0 1
26
+ 28.7107 40.9157 34.2338 H 0 0 0 1 0 1
27
+ 27.5040 39.8164 33.4839 H 0 0 0 1 0 1
28
+ 25.9733 38.8296 35.2494 H 0 0 0 1 0 1
29
+ 25.4679 39.9238 36.5813 H 0 0 0 1 0 1
30
+ 24.4266 39.6072 33.8348 H 0 0 0 1 0 1
31
+ 24.5788 41.3003 34.4154 H 0 0 0 1 0 1
32
+ 23.0494 40.9714 36.1556 H 0 0 0 1 0 1
33
+ 23.1983 39.1830 36.0783 H 0 0 0 1 0 1
34
+ 22.2689 40.4694 33.5823 H 0 0 0 1 0 1
35
+ 21.6935 38.9884 34.4204 H 0 0 0 1 0 1
36
+ 29.0192 42.7535 30.3045 H 0 0 0 1 0 1
37
+ 27.4994 43.2431 30.7044 H 0 0 0 1 0 1
38
+ 27.7952 41.6558 30.3840 H 0 0 0 1 0 1
39
+ 26.6751 41.6129 35.5621 H 0 0 0 1 0 1
40
+ 27.6061 40.3176 35.9683 H 0 0 0 1 0 1
41
+ 17.7787 41.4130 33.5428 H 0 0 0 1 0 1
42
+ 17.7788 41.4130 33.5428 H 0 0 0 1 0 1
43
+ 20.3206 41.3555 32.3964 H 0 0 0 1 0 1
44
+ 20.3206 41.3555 32.3964 H 0 0 0 1 0 1
45
+ 18.5233 39.2368 35.2008 H 0 0 0 1 0 1
46
+ 18.5233 39.2368 35.2008 H 0 0 0 1 0 1
47
+ 1 2 1 0 0 2
48
+ 9 1 1 0 0 2
49
+ 2 12 1 0 0 2
50
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51
+ 4 3 1 0 0 2
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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58
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59
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60
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63
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64
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65
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66
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67
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68
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69
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70
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71
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72
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73
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74
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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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80
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81
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82
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83
+ 12 38 1 0 0 2
84
+ 13 39 1 0 0 2
85
+ 13 40 1 0 0 2
86
+ 14 41 1 0 0 2
87
+ 14 42 1 0 0 2
88
+ M END
89
+ > <MOLECULAR_FORMULA>
90
+ C8H28N2O3B
91
+
92
+ > <MOLECULAR_WEIGHT>
93
+ 210.9
94
+
95
+ > <NUM_HB_ATOMS>
96
+ 5
97
+
98
+ > <NUM_ROTOR>
99
+ 9
100
+
101
+ > <XLOGP2>
102
+ -1.15
103
+
104
+ $$$$
6uhu/6uhu_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6uhu/6uhu_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6uhu/6uhu_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6uhu/6uhu_rdkit_ligand.pdb ADDED
@@ -0,0 +1,57 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6uhu_ligand
2
+ HETATM 1 C1 UNL 1 -2.976 -0.533 -0.166 1.00 0.00 C
3
+ HETATM 2 B1 UNL 1 -3.993 -0.127 0.993 1.00 0.00 B1-
4
+ HETATM 3 C2 UNL 1 4.993 0.815 0.781 1.00 0.00 C
5
+ HETATM 4 C3 UNL 1 3.781 1.061 -0.094 1.00 0.00 C
6
+ HETATM 5 C4 UNL 1 2.628 0.259 0.488 1.00 0.00 C
7
+ HETATM 6 C5 UNL 1 0.545 -0.690 0.031 1.00 0.00 C
8
+ HETATM 7 C6 UNL 1 -0.269 -0.991 -1.197 1.00 0.00 C
9
+ HETATM 8 C7 UNL 1 -1.082 0.196 -1.583 1.00 0.00 C
10
+ HETATM 9 C8 UNL 1 -2.024 0.602 -0.486 1.00 0.00 C
11
+ HETATM 10 N1 UNL 1 5.297 -0.610 0.771 1.00 0.00 N1+
12
+ HETATM 11 N2 UNL 1 1.415 0.427 -0.281 1.00 0.00 N1+
13
+ HETATM 12 O1 UNL 1 -4.338 -1.322 1.761 1.00 0.00 O1+
14
+ HETATM 13 O2 UNL 1 -3.476 0.881 1.888 1.00 0.00 O1+
15
+ HETATM 14 O3 UNL 1 -5.200 0.397 0.339 1.00 0.00 O1+
16
+ HETATM 15 H1 UNL 1 -3.535 -0.810 -1.076 1.00 0.00 H
17
+ HETATM 16 H2 UNL 1 -2.430 -1.422 0.183 1.00 0.00 H
18
+ HETATM 17 H3 UNL 1 4.753 1.174 1.812 1.00 0.00 H
19
+ HETATM 18 H4 UNL 1 5.853 1.338 0.342 1.00 0.00 H
20
+ HETATM 19 H5 UNL 1 4.035 0.693 -1.100 1.00 0.00 H
21
+ HETATM 20 H6 UNL 1 3.553 2.125 -0.152 1.00 0.00 H
22
+ HETATM 21 H7 UNL 1 2.875 -0.817 0.529 1.00 0.00 H
23
+ HETATM 22 H8 UNL 1 2.430 0.598 1.525 1.00 0.00 H
24
+ HETATM 23 H9 UNL 1 1.127 -1.604 0.285 1.00 0.00 H
25
+ HETATM 24 H10 UNL 1 -0.109 -0.481 0.875 1.00 0.00 H
26
+ HETATM 25 H11 UNL 1 0.429 -1.215 -2.041 1.00 0.00 H
27
+ HETATM 26 H12 UNL 1 -0.927 -1.875 -1.090 1.00 0.00 H
28
+ HETATM 27 H13 UNL 1 -0.386 1.046 -1.768 1.00 0.00 H
29
+ HETATM 28 H14 UNL 1 -1.646 0.060 -2.525 1.00 0.00 H
30
+ HETATM 29 H15 UNL 1 -1.487 0.935 0.418 1.00 0.00 H
31
+ HETATM 30 H16 UNL 1 -2.607 1.513 -0.813 1.00 0.00 H
32
+ HETATM 31 H17 UNL 1 4.942 -1.058 1.632 1.00 0.00 H
33
+ HETATM 32 H18 UNL 1 6.330 -0.764 0.751 1.00 0.00 H
34
+ HETATM 33 H19 UNL 1 4.865 -1.096 -0.041 1.00 0.00 H
35
+ HETATM 34 H20 UNL 1 1.631 0.486 -1.300 1.00 0.00 H
36
+ HETATM 35 H21 UNL 1 0.965 1.321 0.068 1.00 0.00 H
37
+ HETATM 36 H22 UNL 1 -3.893 -2.134 1.408 1.00 0.00 H
38
+ HETATM 37 H23 UNL 1 -5.319 -1.463 1.841 1.00 0.00 H
39
+ HETATM 38 H24 UNL 1 -3.463 1.792 1.551 1.00 0.00 H
40
+ HETATM 39 H25 UNL 1 -2.676 0.563 2.337 1.00 0.00 H
41
+ HETATM 40 H26 UNL 1 -4.946 1.066 -0.346 1.00 0.00 H
42
+ HETATM 41 H27 UNL 1 -5.664 -0.337 -0.145 1.00 0.00 H
43
+ CONECT 1 2 9 15 16
44
+ CONECT 2 12 13 14
45
+ CONECT 3 4 10 17 18
46
+ CONECT 4 5 19 20
47
+ CONECT 5 11 21 22
48
+ CONECT 6 7 11 23 24
49
+ CONECT 7 8 25 26
50
+ CONECT 8 9 27 28
51
+ CONECT 9 29 30
52
+ CONECT 10 31 32 33
53
+ CONECT 11 34 35
54
+ CONECT 12 36 37
55
+ CONECT 13 38 39
56
+ CONECT 14 40 41
57
+ END
6uhv/6uhv_ligand.mol2 ADDED
@@ -0,0 +1,89 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:16:59 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6uhv_ligand
7
+ 37 36 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C2 30.2410 37.9230 31.3190 C.3 1 XS6 -0.0305
14
+ 2 C3 29.1850 37.5370 32.3990 C.3 1 XS6 0.0275
15
+ 3 C4 28.8420 38.7030 33.3800 C.3 1 XS6 -0.0288
16
+ 4 C6 26.9950 39.8680 34.5850 C.3 1 XS6 -0.0337
17
+ 5 C7 25.7100 39.6130 35.4490 C.3 1 XS6 -0.0124
18
+ 6 C8 24.5390 40.6020 35.1540 C.3 1 XS6 -0.0462
19
+ 7 C9 23.1300 39.9290 35.0130 C.3 1 XS6 -0.0359
20
+ 8 C10 22.0510 40.7980 34.2770 C.3 1 XS6 0.0389
21
+ 9 C11 20.8140 40.0710 33.7270 C.2 1 XS6 0.1988
22
+ 10 N1 29.6270 38.1260 29.9820 N.4 1 XS6 0.2187
23
+ 11 N5 27.4090 38.6360 33.8290 N.4 1 XS6 0.2271
24
+ 12 N13 19.9580 39.2990 34.5350 N.am 1 XS6 -0.1642
25
+ 13 O12 20.5840 40.1840 32.4820 O.2 1 XS6 -0.3970
26
+ 14 O14 18.8470 38.6750 33.8890 O.3 1 XS6 -0.2717
27
+ 15 H1 30.9861 37.1170 31.2480 H 1 XS6 0.0815
28
+ 16 H2 30.7375 38.8553 31.6261 H 1 XS6 0.0815
29
+ 17 H3 29.5787 36.6935 32.9850 H 1 XS6 0.0369
30
+ 18 H4 28.2610 37.2289 31.8879 H 1 XS6 0.0369
31
+ 19 H5 29.0130 39.6624 32.8698 H 1 XS6 0.0816
32
+ 20 H6 29.4970 38.6343 34.2610 H 1 XS6 0.0816
33
+ 21 H7 27.8172 40.1717 35.2496 H 1 XS6 0.0814
34
+ 22 H8 26.7874 40.6745 33.8663 H 1 XS6 0.0814
35
+ 23 H9 25.9828 39.7070 36.5105 H 1 XS6 0.0317
36
+ 24 H10 25.3571 38.5903 35.2503 H 1 XS6 0.0317
37
+ 25 H11 24.7631 41.1270 34.2137 H 1 XS6 0.0269
38
+ 26 H12 24.4898 41.3296 35.9775 H 1 XS6 0.0269
39
+ 27 H13 22.7564 39.7045 36.0230 H 1 XS6 0.0289
40
+ 28 H14 23.2543 38.9915 34.4512 H 1 XS6 0.0289
41
+ 29 H15 22.5475 41.2924 33.4290 H 1 XS6 0.0502
42
+ 30 H16 21.6976 41.5583 34.9890 H 1 XS6 0.0502
43
+ 31 H17 30.3434 38.3731 29.3173 H 1 XS6 0.1994
44
+ 32 H18 28.9465 38.8678 30.0339 H 1 XS6 0.1994
45
+ 33 H19 29.1744 37.2749 29.6873 H 1 XS6 0.1994
46
+ 34 H20 27.2931 37.8332 34.4274 H 1 XS6 0.2013
47
+ 35 H21 26.8185 38.5386 33.0179 H 1 XS6 0.2013
48
+ 36 H22 20.1201 39.1923 35.5160 H 1 XS6 0.2216
49
+ 37 H23 18.3444 38.1848 34.5290 H 1 XS6 0.2490
50
+ @<TRIPOS>BOND
51
+ 1 2 1 1
52
+ 2 1 10 1
53
+ 3 3 2 1
54
+ 4 11 3 1
55
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56
+ 6 4 11 1
57
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58
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59
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60
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61
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62
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63
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64
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65
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77
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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
+ 36 14 37 1
87
+ @<TRIPOS>SUBSTRUCTURE
88
+ 1 XS6 1
89
+
6uhv/6uhv_ligand.sdf ADDED
@@ -0,0 +1,79 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6uhv_ligand
2
+ -I-interpret-
3
+
4
+ 37 36 0 0 0 0 0 0 0 0999 V2000
5
+ 30.2410 37.9230 31.3190 C 0 0 0 0 0
6
+ 29.1850 37.5370 32.3990 C 0 0 0 0 0
7
+ 28.8420 38.7030 33.3800 C 0 0 0 0 0
8
+ 26.9950 39.8680 34.5850 C 0 0 0 0 0
9
+ 25.7100 39.6130 35.4490 C 0 0 0 0 0
10
+ 24.5390 40.6020 35.1540 C 0 0 0 0 0
11
+ 23.1300 39.9290 35.0130 C 0 0 0 0 0
12
+ 22.0510 40.7980 34.2770 C 0 0 0 0 0
13
+ 20.8140 40.0710 33.7270 C 0 0 0 0 0
14
+ 29.6270 38.1260 29.9820 N 0 3 0 0 0
15
+ 27.4090 38.6360 33.8290 N 0 3 0 0 0
16
+ 19.9580 39.2990 34.5350 N 0 0 0 0 0
17
+ 20.5840 40.1840 32.4820 O 0 0 0 0 0
18
+ 18.8470 38.6750 33.8890 O 0 0 0 0 0
19
+ 30.9607 37.1080 31.2417 H 0 0 0 0 0
20
+ 30.7102 38.8588 31.6225 H 0 0 0 0 0
21
+ 29.6043 36.7235 32.9910 H 0 0 0 0 0
22
+ 28.2668 37.2669 31.8775 H 0 0 0 0 0
23
+ 28.9994 39.6493 32.8624 H 0 0 0 0 0
24
+ 29.4844 38.6190 34.2566 H 0 0 0 0 0
25
+ 27.8082 40.1507 35.2534 H 0 0 0 0 0
26
+ 26.7742 40.6555 33.8645 H 0 0 0 0 0
27
+ 25.9911 39.7476 36.4935 H 0 0 0 0 0
28
+ 25.3541 38.6107 35.2106 H 0 0 0 0 0
29
+ 24.7596 41.0777 34.1984 H 0 0 0 0 0
30
+ 24.4802 41.2848 36.0016 H 0 0 0 0 0
31
+ 22.7603 39.7581 36.0240 H 0 0 0 0 0
32
+ 23.2698 39.0283 34.4153 H 0 0 0 0 0
33
+ 22.5555 41.2199 33.4077 H 0 0 0 0 0
34
+ 21.6743 41.4956 35.0250 H 0 0 0 0 0
35
+ 30.3528 38.3759 29.3103 H 0 0 0 0 0
36
+ 29.1694 37.2642 29.6850 H 0 0 0 0 0
37
+ 28.9387 38.8768 30.0357 H 0 0 0 0 0
38
+ 27.3072 37.8328 34.4494 H 0 0 0 0 0
39
+ 26.8193 38.5580 33.0004 H 0 0 0 0 0
40
+ 20.1233 39.1901 35.5356 H 0 0 0 0 0
41
+ 18.3391 38.1796 34.5357 H 0 0 0 0 0
42
+ 2 1 1 0 0 0
43
+ 1 10 1 0 0 0
44
+ 3 2 1 0 0 0
45
+ 11 3 1 0 0 0
46
+ 4 5 1 0 0 0
47
+ 4 11 1 0 0 0
48
+ 5 6 1 0 0 0
49
+ 6 7 1 0 0 0
50
+ 7 8 1 0 0 0
51
+ 8 9 1 0 0 0
52
+ 9 12 1 0 0 0
53
+ 9 13 2 0 0 0
54
+ 12 14 1 0 0 0
55
+ 1 15 1 0 0 0
56
+ 1 16 1 0 0 0
57
+ 2 17 1 0 0 0
58
+ 2 18 1 0 0 0
59
+ 3 19 1 0 0 0
60
+ 3 20 1 0 0 0
61
+ 4 21 1 0 0 0
62
+ 4 22 1 0 0 0
63
+ 5 23 1 0 0 0
64
+ 5 24 1 0 0 0
65
+ 6 25 1 0 0 0
66
+ 6 26 1 0 0 0
67
+ 7 27 1 0 0 0
68
+ 7 28 1 0 0 0
69
+ 8 29 1 0 0 0
70
+ 8 30 1 0 0 0
71
+ 10 31 1 0 0 0
72
+ 10 32 1 0 0 0
73
+ 10 33 1 0 0 0
74
+ 11 34 1 0 0 0
75
+ 11 35 1 0 0 0
76
+ 12 36 1 0 0 0
77
+ 14 37 1 0 0 0
78
+ M END
79
+ $$$$
6uhv/6uhv_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6uhv/6uhv_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6uhv/6uhv_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6uhv/6uhv_rdkit_ligand.pdb ADDED
@@ -0,0 +1,52 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6uhv_ligand
2
+ HETATM 1 C1 UNL 1 -3.248 0.816 0.403 1.00 0.00 C
3
+ HETATM 2 C2 UNL 1 -3.486 -0.234 -0.667 1.00 0.00 C
4
+ HETATM 3 C3 UNL 1 -2.576 -1.426 -0.487 1.00 0.00 C
5
+ HETATM 4 C4 UNL 1 -0.368 -2.233 -0.499 1.00 0.00 C
6
+ HETATM 5 C5 UNL 1 0.851 -2.070 0.371 1.00 0.00 C
7
+ HETATM 6 C6 UNL 1 1.744 -0.956 -0.137 1.00 0.00 C
8
+ HETATM 7 C7 UNL 1 2.964 -0.787 0.727 1.00 0.00 C
9
+ HETATM 8 C8 UNL 1 3.882 0.309 0.254 1.00 0.00 C
10
+ HETATM 9 C9 UNL 1 3.257 1.646 0.245 1.00 0.00 C
11
+ HETATM 10 N1 UNL 1 -4.187 1.908 0.113 1.00 0.00 N1+
12
+ HETATM 11 N2 UNL 1 -1.177 -1.054 -0.558 1.00 0.00 N1+
13
+ HETATM 12 N3 UNL 1 4.039 2.760 -0.247 1.00 0.00 N
14
+ HETATM 13 O1 UNL 1 2.086 1.843 0.645 1.00 0.00 O
15
+ HETATM 14 O2 UNL 1 3.438 3.967 -0.241 1.00 0.00 O
16
+ HETATM 15 H1 UNL 1 -3.402 0.416 1.410 1.00 0.00 H
17
+ HETATM 16 H2 UNL 1 -2.218 1.231 0.357 1.00 0.00 H
18
+ HETATM 17 H3 UNL 1 -4.531 -0.549 -0.578 1.00 0.00 H
19
+ HETATM 18 H4 UNL 1 -3.257 0.242 -1.637 1.00 0.00 H
20
+ HETATM 19 H5 UNL 1 -2.779 -1.992 0.422 1.00 0.00 H
21
+ HETATM 20 H6 UNL 1 -2.768 -2.101 -1.354 1.00 0.00 H
22
+ HETATM 21 H7 UNL 1 -0.939 -3.096 -0.119 1.00 0.00 H
23
+ HETATM 22 H8 UNL 1 -0.026 -2.500 -1.523 1.00 0.00 H
24
+ HETATM 23 H9 UNL 1 1.463 -2.993 0.357 1.00 0.00 H
25
+ HETATM 24 H10 UNL 1 0.560 -1.836 1.414 1.00 0.00 H
26
+ HETATM 25 H11 UNL 1 1.110 -0.054 -0.170 1.00 0.00 H
27
+ HETATM 26 H12 UNL 1 2.062 -1.209 -1.175 1.00 0.00 H
28
+ HETATM 27 H13 UNL 1 3.493 -1.777 0.702 1.00 0.00 H
29
+ HETATM 28 H14 UNL 1 2.675 -0.545 1.793 1.00 0.00 H
30
+ HETATM 29 H15 UNL 1 4.786 0.395 0.912 1.00 0.00 H
31
+ HETATM 30 H16 UNL 1 4.279 0.042 -0.755 1.00 0.00 H
32
+ HETATM 31 H17 UNL 1 -4.142 2.659 0.809 1.00 0.00 H
33
+ HETATM 32 H18 UNL 1 -4.024 2.207 -0.871 1.00 0.00 H
34
+ HETATM 33 H19 UNL 1 -5.135 1.454 0.124 1.00 0.00 H
35
+ HETATM 34 H20 UNL 1 -1.009 -0.534 -1.467 1.00 0.00 H
36
+ HETATM 35 H21 UNL 1 -0.915 -0.373 0.195 1.00 0.00 H
37
+ HETATM 36 H22 UNL 1 5.001 2.579 -0.572 1.00 0.00 H
38
+ HETATM 37 H23 UNL 1 2.494 3.848 -0.582 1.00 0.00 H
39
+ CONECT 1 2 10 15 16
40
+ CONECT 2 3 17 18
41
+ CONECT 3 11 19 20
42
+ CONECT 4 5 11 21 22
43
+ CONECT 5 6 23 24
44
+ CONECT 6 7 25 26
45
+ CONECT 7 8 27 28
46
+ CONECT 8 9 29 30
47
+ CONECT 9 12 13 13
48
+ CONECT 10 31 32 33
49
+ CONECT 11 34 35
50
+ CONECT 12 14 36
51
+ CONECT 14 37
52
+ END
6uii/6uii_ligand.mol2 ADDED
@@ -0,0 +1,81 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:17:00 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6uii_ligand
7
+ 33 32 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C2 -28.9480 -41.0630 33.1180 C.3 1 SS9 -0.0305
14
+ 2 C3 -28.0980 -39.8320 33.4210 C.3 1 SS9 0.0275
15
+ 3 C4 -27.3730 -40.0070 34.7400 C.3 1 SS9 -0.0288
16
+ 4 C6 -24.9960 -40.1330 35.1610 C.3 1 SS9 -0.0337
17
+ 5 C7 -23.6880 -39.4210 34.9190 C.3 1 SS9 -0.0126
18
+ 6 C8 -22.8940 -40.2260 33.9560 C.3 1 SS9 -0.0475
19
+ 7 C9 -21.6120 -39.5520 33.6870 C.3 1 SS9 -0.0441
20
+ 8 C10 -20.4990 -40.4890 33.9380 C.3 1 SS9 -0.0093
21
+ 9 N1 -29.6610 -41.0380 31.8440 N.4 1 SS9 0.2187
22
+ 10 N5 -26.1020 -39.2910 34.6820 N.4 1 SS9 0.2271
23
+ 11 S11 -19.0500 -39.5980 33.4110 S.3 1 SS9 -0.1783
24
+ 12 H1 -29.6928 -41.1663 33.9209 H 1 SS9 0.0815
25
+ 13 H2 -28.2850 -41.9407 33.1178 H 1 SS9 0.0815
26
+ 14 H3 -28.7485 -38.9468 33.4789 H 1 SS9 0.0369
27
+ 15 H4 -27.3604 -39.6931 32.6169 H 1 SS9 0.0369
28
+ 16 H5 -27.1862 -41.0761 34.9193 H 1 SS9 0.0816
29
+ 17 H6 -27.9885 -39.6004 35.5560 H 1 SS9 0.0816
30
+ 18 H7 -25.1178 -40.3224 36.2377 H 1 SS9 0.0814
31
+ 19 H8 -25.0001 -41.0894 34.6176 H 1 SS9 0.0814
32
+ 20 H9 -23.1367 -39.3225 35.8657 H 1 SS9 0.0317
33
+ 21 H10 -23.8795 -38.4219 34.5005 H 1 SS9 0.0317
34
+ 22 H11 -23.4561 -40.3318 33.0164 H 1 SS9 0.0267
35
+ 23 H12 -22.7017 -41.2216 34.3823 H 1 SS9 0.0267
36
+ 24 H13 -21.5116 -38.6785 34.3480 H 1 SS9 0.0273
37
+ 25 H14 -21.5842 -39.2230 32.6377 H 1 SS9 0.0273
38
+ 26 H15 -20.6251 -41.4107 33.3510 H 1 SS9 0.0374
39
+ 27 H16 -20.4347 -40.7409 35.0068 H 1 SS9 0.0374
40
+ 28 H17 -30.1898 -41.8896 31.7382 H 1 SS9 0.1994
41
+ 29 H18 -28.9977 -40.9584 31.0892 H 1 SS9 0.1994
42
+ 30 H19 -30.2878 -40.2488 31.8251 H 1 SS9 0.1994
43
+ 31 H20 -26.1620 -38.4670 35.2595 H 1 SS9 0.2013
44
+ 32 H21 -25.9201 -39.0204 33.7282 H 1 SS9 0.2013
45
+ 33 H22 -18.9620 -38.7519 33.9520 H 1 SS9 0.1016
46
+ @<TRIPOS>BOND
47
+ 1 2 1 1
48
+ 2 1 9 1
49
+ 3 3 2 1
50
+ 4 10 3 1
51
+ 5 4 5 1
52
+ 6 4 10 1
53
+ 7 5 6 1
54
+ 8 6 7 1
55
+ 9 7 8 1
56
+ 10 8 11 1
57
+ 11 1 12 1
58
+ 12 1 13 1
59
+ 13 2 14 1
60
+ 14 2 15 1
61
+ 15 3 16 1
62
+ 16 3 17 1
63
+ 17 4 18 1
64
+ 18 4 19 1
65
+ 19 5 20 1
66
+ 20 5 21 1
67
+ 21 6 22 1
68
+ 22 6 23 1
69
+ 23 7 24 1
70
+ 24 7 25 1
71
+ 25 8 26 1
72
+ 26 8 27 1
73
+ 27 9 28 1
74
+ 28 9 29 1
75
+ 29 9 30 1
76
+ 30 10 31 1
77
+ 31 10 32 1
78
+ 32 11 33 1
79
+ @<TRIPOS>SUBSTRUCTURE
80
+ 1 SS9 1
81
+
6uii/6uii_ligand.sdf ADDED
@@ -0,0 +1,71 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6uii_ligand
2
+ -I-interpret-
3
+
4
+ 33 32 0 0 0 0 0 0 0 0999 V2000
5
+ -28.9480 -41.0630 33.1180 C 0 0 0 0 0
6
+ -28.0980 -39.8320 33.4210 C 0 0 0 0 0
7
+ -27.3730 -40.0070 34.7400 C 0 0 0 0 0
8
+ -24.9960 -40.1330 35.1610 C 0 0 0 0 0
9
+ -23.6880 -39.4210 34.9190 C 0 0 0 0 0
10
+ -22.8940 -40.2260 33.9560 C 0 0 0 0 0
11
+ -21.6120 -39.5520 33.6870 C 0 0 0 0 0
12
+ -20.4990 -40.4890 33.9380 C 0 0 0 0 0
13
+ -29.6610 -41.0380 31.8440 N 0 3 0 0 0
14
+ -26.1020 -39.2910 34.6820 N 0 3 0 0 0
15
+ -19.0500 -39.5980 33.4110 S 0 0 0 0 0
16
+ -29.7081 -41.1143 33.8976 H 0 0 0 0 0
17
+ -28.2627 -41.9094 33.0731 H 0 0 0 0 0
18
+ -28.7463 -38.9580 33.4839 H 0 0 0 0 0
19
+ -27.3642 -39.7010 32.6257 H 0 0 0 0 0
20
+ -27.1904 -41.0662 34.9215 H 0 0 0 0 0
21
+ -27.9830 -39.6083 35.5506 H 0 0 0 0 0
22
+ -25.1168 -40.3228 36.2275 H 0 0 0 0 0
23
+ -25.0002 -41.0818 34.6244 H 0 0 0 0 0
24
+ -23.1419 -39.3110 35.8559 H 0 0 0 0 0
25
+ -23.8719 -38.4259 34.5141 H 0 0 0 0 0
26
+ -23.4510 -40.3295 33.0248 H 0 0 0 0 0
27
+ -22.7028 -41.2120 34.3795 H 0 0 0 0 0
28
+ -21.5126 -38.6869 34.3426 H 0 0 0 0 0
29
+ -21.5846 -39.2266 32.6471 H 0 0 0 0 0
30
+ -20.6228 -41.4283 33.3990 H 0 0 0 0 0
31
+ -20.4404 -40.7869 34.9849 H 0 0 0 0 0
32
+ -30.1957 -41.9001 31.7380 H 0 0 0 0 0
33
+ -30.2948 -40.2390 31.8261 H 0 0 0 0 0
34
+ -28.9888 -40.9574 31.0811 H 0 0 0 0 0
35
+ -26.1653 -38.4659 35.2783 H 0 0 0 0 0
36
+ -25.9180 -39.0317 33.7128 H 0 0 0 0 0
37
+ -17.9735 -40.3573 33.5943 H 0 0 0 0 0
38
+ 2 1 1 0 0 0
39
+ 1 9 1 0 0 0
40
+ 3 2 1 0 0 0
41
+ 10 3 1 0 0 0
42
+ 4 5 1 0 0 0
43
+ 4 10 1 0 0 0
44
+ 5 6 1 0 0 0
45
+ 6 7 1 0 0 0
46
+ 7 8 1 0 0 0
47
+ 8 11 1 0 0 0
48
+ 1 12 1 0 0 0
49
+ 1 13 1 0 0 0
50
+ 2 14 1 0 0 0
51
+ 2 15 1 0 0 0
52
+ 3 16 1 0 0 0
53
+ 3 17 1 0 0 0
54
+ 4 18 1 0 0 0
55
+ 4 19 1 0 0 0
56
+ 5 20 1 0 0 0
57
+ 5 21 1 0 0 0
58
+ 6 22 1 0 0 0
59
+ 6 23 1 0 0 0
60
+ 7 24 1 0 0 0
61
+ 7 25 1 0 0 0
62
+ 8 26 1 0 0 0
63
+ 8 27 1 0 0 0
64
+ 9 28 1 0 0 0
65
+ 9 29 1 0 0 0
66
+ 9 30 1 0 0 0
67
+ 10 31 1 0 0 0
68
+ 10 32 1 0 0 0
69
+ 11 33 1 0 0 0
70
+ M END
71
+ $$$$
6uii/6uii_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6uii/6uii_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6uii/6uii_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6uii/6uii_rdkit_ligand.pdb ADDED
@@ -0,0 +1,46 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6uii_ligand
2
+ HETATM 1 C1 UNL 1 -3.852 0.631 -0.324 1.00 0.00 C
3
+ HETATM 2 C2 UNL 1 -2.636 0.004 0.278 1.00 0.00 C
4
+ HETATM 3 C3 UNL 1 -1.558 1.030 0.581 1.00 0.00 C
5
+ HETATM 4 C4 UNL 1 0.427 -0.091 0.048 1.00 0.00 C
6
+ HETATM 5 C5 UNL 1 1.518 -0.918 0.688 1.00 0.00 C
7
+ HETATM 6 C6 UNL 1 2.474 -1.498 -0.294 1.00 0.00 C
8
+ HETATM 7 C7 UNL 1 3.189 -0.449 -1.108 1.00 0.00 C
9
+ HETATM 8 C8 UNL 1 3.964 0.448 -0.168 1.00 0.00 C
10
+ HETATM 9 N1 UNL 1 -4.818 -0.425 -0.576 1.00 0.00 N1+
11
+ HETATM 10 N2 UNL 1 -0.412 0.394 1.155 1.00 0.00 N1+
12
+ HETATM 11 S1 UNL 1 4.850 1.739 -1.118 1.00 0.00 S
13
+ HETATM 12 H1 UNL 1 -3.569 1.137 -1.261 1.00 0.00 H
14
+ HETATM 13 H2 UNL 1 -4.258 1.365 0.395 1.00 0.00 H
15
+ HETATM 14 H3 UNL 1 -2.260 -0.769 -0.435 1.00 0.00 H
16
+ HETATM 15 H4 UNL 1 -2.871 -0.505 1.239 1.00 0.00 H
17
+ HETATM 16 H5 UNL 1 -2.011 1.740 1.312 1.00 0.00 H
18
+ HETATM 17 H6 UNL 1 -1.320 1.576 -0.339 1.00 0.00 H
19
+ HETATM 18 H7 UNL 1 0.790 0.761 -0.524 1.00 0.00 H
20
+ HETATM 19 H8 UNL 1 -0.224 -0.729 -0.584 1.00 0.00 H
21
+ HETATM 20 H9 UNL 1 2.035 -0.377 1.491 1.00 0.00 H
22
+ HETATM 21 H10 UNL 1 0.996 -1.779 1.188 1.00 0.00 H
23
+ HETATM 22 H11 UNL 1 3.233 -2.077 0.271 1.00 0.00 H
24
+ HETATM 23 H12 UNL 1 1.965 -2.235 -0.957 1.00 0.00 H
25
+ HETATM 24 H13 UNL 1 2.426 0.202 -1.606 1.00 0.00 H
26
+ HETATM 25 H14 UNL 1 3.859 -0.892 -1.867 1.00 0.00 H
27
+ HETATM 26 H15 UNL 1 4.693 -0.109 0.431 1.00 0.00 H
28
+ HETATM 27 H16 UNL 1 3.240 0.949 0.520 1.00 0.00 H
29
+ HETATM 28 H17 UNL 1 -5.558 -0.068 -1.213 1.00 0.00 H
30
+ HETATM 29 H18 UNL 1 -5.277 -0.649 0.325 1.00 0.00 H
31
+ HETATM 30 H19 UNL 1 -4.377 -1.261 -0.991 1.00 0.00 H
32
+ HETATM 31 H20 UNL 1 -0.693 -0.404 1.741 1.00 0.00 H
33
+ HETATM 32 H21 UNL 1 0.114 1.088 1.714 1.00 0.00 H
34
+ HETATM 33 H22 UNL 1 5.920 2.169 -0.298 1.00 0.00 H
35
+ CONECT 1 2 9 12 13
36
+ CONECT 2 3 14 15
37
+ CONECT 3 10 16 17
38
+ CONECT 4 5 10 18 19
39
+ CONECT 5 6 20 21
40
+ CONECT 6 7 22 23
41
+ CONECT 7 8 24 25
42
+ CONECT 8 11 26 27
43
+ CONECT 9 28 29 30
44
+ CONECT 10 31 32
45
+ CONECT 11 33
46
+ END
6uil/6uil_ligand.mol2 ADDED
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1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:17:00 2021
3
+ ###
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+
5
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46
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47
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48
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49
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53
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+
6uil/6uil_ligand.sdf ADDED
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1
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+
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+ M END
85
+ $$$$
6uil/6uil_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6uil/6uil_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6uil/6uil_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6uil/6uil_rdkit_ligand.pdb ADDED
@@ -0,0 +1,56 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6uil_ligand
2
+ HETATM 1 C1 UNL 1 4.337 1.423 0.990 1.00 0.00 C
3
+ HETATM 2 C2 UNL 1 3.169 0.477 0.956 1.00 0.00 C
4
+ HETATM 3 C3 UNL 1 2.463 0.485 -0.377 1.00 0.00 C
5
+ HETATM 4 C4 UNL 1 0.222 0.161 -1.072 1.00 0.00 C
6
+ HETATM 5 C5 UNL 1 -0.553 -0.922 -1.788 1.00 0.00 C
7
+ HETATM 6 C6 UNL 1 -1.057 -1.956 -0.831 1.00 0.00 C
8
+ HETATM 7 C7 UNL 1 -1.954 -1.324 0.210 1.00 0.00 C
9
+ HETATM 8 C8 UNL 1 -3.120 -0.685 -0.450 1.00 0.00 C
10
+ HETATM 9 C9 UNL 1 -4.090 -0.107 0.520 1.00 0.00 C
11
+ HETATM 10 C10 UNL 1 -3.485 0.949 1.380 1.00 0.00 C
12
+ HETATM 11 F1 UNL 1 -2.994 1.955 0.565 1.00 0.00 F
13
+ HETATM 12 F2 UNL 1 -4.480 1.495 2.217 1.00 0.00 F
14
+ HETATM 13 F3 UNL 1 -2.518 0.447 2.199 1.00 0.00 F
15
+ HETATM 14 N1 UNL 1 1.339 -0.431 -0.394 1.00 0.00 N1+
16
+ HETATM 15 N2 UNL 1 5.339 1.122 0.015 1.00 0.00 N1+
17
+ HETATM 16 O1 UNL 1 -5.172 0.432 -0.194 1.00 0.00 O
18
+ HETATM 17 O2 UNL 1 -4.638 -1.135 1.307 1.00 0.00 O
19
+ HETATM 18 H1 UNL 1 4.010 2.484 0.804 1.00 0.00 H
20
+ HETATM 19 H2 UNL 1 4.807 1.441 1.993 1.00 0.00 H
21
+ HETATM 20 H3 UNL 1 2.445 0.771 1.742 1.00 0.00 H
22
+ HETATM 21 H4 UNL 1 3.551 -0.531 1.212 1.00 0.00 H
23
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24
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25
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26
+ HETATM 25 H8 UNL 1 0.662 0.884 -1.815 1.00 0.00 H
27
+ HETATM 26 H9 UNL 1 0.135 -1.405 -2.539 1.00 0.00 H
28
+ HETATM 27 H10 UNL 1 -1.361 -0.465 -2.374 1.00 0.00 H
29
+ HETATM 28 H11 UNL 1 -1.624 -2.750 -1.395 1.00 0.00 H
30
+ HETATM 29 H12 UNL 1 -0.212 -2.475 -0.308 1.00 0.00 H
31
+ HETATM 30 H13 UNL 1 -2.234 -2.127 0.922 1.00 0.00 H
32
+ HETATM 31 H14 UNL 1 -1.314 -0.595 0.777 1.00 0.00 H
33
+ HETATM 32 H15 UNL 1 -3.672 -1.392 -1.124 1.00 0.00 H
34
+ HETATM 33 H16 UNL 1 -2.748 0.135 -1.145 1.00 0.00 H
35
+ HETATM 34 H17 UNL 1 1.078 -0.722 0.576 1.00 0.00 H
36
+ HETATM 35 H18 UNL 1 1.615 -1.285 -0.942 1.00 0.00 H
37
+ HETATM 36 H19 UNL 1 6.199 1.688 0.265 1.00 0.00 H
38
+ HETATM 37 H20 UNL 1 5.653 0.129 0.042 1.00 0.00 H
39
+ HETATM 38 H21 UNL 1 4.997 1.415 -0.927 1.00 0.00 H
40
+ HETATM 39 H22 UNL 1 -5.411 -0.200 -0.912 1.00 0.00 H
41
+ HETATM 40 H23 UNL 1 -4.093 -1.304 2.099 1.00 0.00 H
42
+ CONECT 1 2 15 18 19
43
+ CONECT 2 3 20 21
44
+ CONECT 3 14 22 23
45
+ CONECT 4 5 14 24 25
46
+ CONECT 5 6 26 27
47
+ CONECT 6 7 28 29
48
+ CONECT 7 8 30 31
49
+ CONECT 8 9 32 33
50
+ CONECT 9 10 16 17
51
+ CONECT 10 11 12 13
52
+ CONECT 14 34 35
53
+ CONECT 15 36 37 38
54
+ CONECT 16 39
55
+ CONECT 17 40
56
+ END
6uim/6uim_ligand.mol2 ADDED
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1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:17:01 2021
3
+ ###
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+
5
+ @<TRIPOS>MOLECULE
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41
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42
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43
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44
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45
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46
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47
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48
+ 36 H22 68.8936 109.2267 273.3442 H 1 Q7Y 0.2013
49
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50
+ 38 H24 58.8780 109.4755 274.9247 H 1 Q7Y 0.1044
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+
6uim/6uim_ligand.sdf ADDED
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36
+ 64.9013 109.3056 274.2532 H 0 0 0 0 0
37
+ 70.5970 107.2835 269.1019 H 0 0 0 0 0
38
+ 70.7907 108.6946 269.9667 H 0 0 0 0 0
39
+ 71.9480 107.4988 270.0532 H 0 0 0 0 0
40
+ 68.8505 109.1920 273.3257 H 0 0 0 0 0
41
+ 70.0307 109.1291 274.5881 H 0 0 0 0 0
42
+ 58.5876 109.5245 275.0549 H 0 0 0 0 0
43
+ 1 2 1 0 0 0
44
+ 10 1 1 0 0 0
45
+ 2 3 1 0 0 0
46
+ 2 13 2 0 0 0
47
+ 3 14 1 0 0 0
48
+ 5 4 1 0 0 0
49
+ 4 11 1 0 0 0
50
+ 6 5 1 0 0 0
51
+ 12 6 1 0 0 0
52
+ 8 7 1 0 0 0
53
+ 7 12 1 0 0 0
54
+ 9 8 1 0 0 0
55
+ 9 10 1 0 0 0
56
+ 1 15 1 0 0 0
57
+ 1 16 1 0 0 0
58
+ 3 17 1 0 0 0
59
+ 3 18 1 0 0 0
60
+ 4 19 1 0 0 0
61
+ 4 20 1 0 0 0
62
+ 5 21 1 0 0 0
63
+ 5 22 1 0 0 0
64
+ 6 23 1 0 0 0
65
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66
+ 7 25 1 0 0 0
67
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68
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69
+ 8 28 1 0 0 0
70
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71
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72
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73
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75
+ 11 34 1 0 0 0
76
+ 11 35 1 0 0 0
77
+ 12 36 1 0 0 0
78
+ 12 37 1 0 0 0
79
+ 14 38 1 0 0 0
80
+ M END
81
+ $$$$