Datasets:

linbc20 commited on
Commit
e47cfd8
·
verified ·
1 Parent(s): c8a29b0

Add batch 147

Browse files
This view is limited to 50 files because it contains too many changes.   See raw diff
Files changed (50) hide show
  1. 1d5r/1d5r_ligand.mol2 +43 -0
  2. 1d5r/1d5r_ligand.sdf +37 -0
  3. 1d5r/1d5r_protein_esmfold_aligned_tr_fix.pdb +0 -0
  4. 1d5r/1d5r_protein_processed_fix.pdb +0 -0
  5. 1f8e/1f8e_ligand.mol2 +96 -0
  6. 1f8e/1f8e_ligand.sdf +88 -0
  7. 1f8e/1f8e_protein_esmfold_aligned_tr_fix.pdb +0 -0
  8. 1f8e/1f8e_protein_processed_fix.pdb +0 -0
  9. 1ke0/1ke0_ligand.mol2 +60 -0
  10. 1ke0/1ke0_ligand.sdf +52 -0
  11. 1ke0/1ke0_protein_esmfold_aligned_tr_fix.pdb +0 -0
  12. 1ke0/1ke0_protein_processed_fix.pdb +0 -0
  13. 1kr3/1kr3_ligand.mol2 +90 -0
  14. 1kr3/1kr3_ligand.sdf +82 -0
  15. 1kr3/1kr3_protein_esmfold_aligned_tr_fix.pdb +0 -0
  16. 1kr3/1kr3_protein_processed_fix.pdb +0 -0
  17. 1lf3/1lf3_ligand.mol2 +230 -0
  18. 1lf3/1lf3_ligand.sdf +220 -0
  19. 1lf3/1lf3_protein_esmfold_aligned_tr_fix.pdb +0 -0
  20. 1lf3/1lf3_protein_processed_fix.pdb +0 -0
  21. 1m2r/1m2r_ligand.mol2 +78 -0
  22. 1m2r/1m2r_ligand.sdf +68 -0
  23. 1m2r/1m2r_protein_esmfold_aligned_tr_fix.pdb +0 -0
  24. 1m2r/1m2r_protein_processed_fix.pdb +0 -0
  25. 1mui/1mui_ligand.mol2 +207 -0
  26. 1mui/1mui_ligand.sdf +197 -0
  27. 1mui/1mui_protein_esmfold_aligned_tr_fix.pdb +0 -0
  28. 1mui/1mui_protein_processed_fix.pdb +0 -0
  29. 1o2g/1o2g_ligand.mol2 +105 -0
  30. 1o2g/1o2g_ligand.sdf +91 -0
  31. 1o2g/1o2g_protein_esmfold_aligned_tr_fix.pdb +0 -0
  32. 1o2g/1o2g_protein_processed_fix.pdb +0 -0
  33. 1qsc/1qsc_ligand.mol2 +231 -0
  34. 1qsc/1qsc_ligand.sdf +225 -0
  35. 1qsc/1qsc_protein_esmfold_aligned_tr_fix.pdb +0 -0
  36. 1qsc/1qsc_protein_processed_fix.pdb +0 -0
  37. 1uw6/1uw6_ligand.mol2 +71 -0
  38. 1uw6/1uw6_ligand.sdf +61 -0
  39. 1uw6/1uw6_protein_esmfold_aligned_tr_fix.pdb +0 -0
  40. 1uw6/1uw6_protein_processed_fix.pdb +0 -0
  41. 1wvj/1wvj_ligand.mol2 +79 -0
  42. 1wvj/1wvj_ligand.sdf +71 -0
  43. 1wvj/1wvj_protein_esmfold_aligned_tr_fix.pdb +0 -0
  44. 1wvj/1wvj_protein_processed_fix.pdb +0 -0
  45. 1zd2/1zd2_ligand.mol2 +74 -0
  46. 1zd2/1zd2_ligand.sdf +66 -0
  47. 1zd2/1zd2_protein_esmfold_aligned_tr_fix.pdb +0 -0
  48. 1zd2/1zd2_protein_processed_fix.pdb +0 -0
  49. 1zm7/1zm7_ligand.mol2 +101 -0
  50. 1zm7/1zm7_ligand.sdf +99 -0
1d5r/1d5r_ligand.mol2 ADDED
@@ -0,0 +1,43 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:47 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1d5r_ligand
7
+ 14 13 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 O1 34.6080 85.8460 26.8860 O.co2 1 TLA -0.5662
14
+ 2 O11 32.7690 86.3950 25.8440 O.co2 1 TLA -0.5662
15
+ 3 C1 34.0160 86.3680 25.9270 C.2 1 TLA 0.0677
16
+ 4 C2 34.8510 87.0110 24.8220 C.3 1 TLA 0.1445
17
+ 5 O2 36.0930 86.3330 24.6840 O.3 1 TLA -0.3733
18
+ 6 C3 35.1000 88.5080 25.0230 C.3 1 TLA 0.1445
19
+ 7 O3 35.8260 88.7700 26.2140 O.3 1 TLA -0.3733
20
+ 8 C4 35.7580 89.1470 23.7890 C.2 1 TLA 0.0677
21
+ 9 O4 35.0750 89.3300 22.7530 O.co2 1 TLA -0.5662
22
+ 10 O41 36.9650 89.4450 23.8420 O.co2 1 TLA -0.5662
23
+ 11 H1 34.2923 86.8946 23.8816 H 1 TLA 0.0809
24
+ 12 H2 36.5595 86.6789 23.9323 H 1 TLA 0.2126
25
+ 13 H3 34.1147 88.9828 25.1405 H 1 TLA 0.0809
26
+ 14 H4 35.8716 89.7083 26.3559 H 1 TLA 0.2126
27
+ @<TRIPOS>BOND
28
+ 1 1 3 ar
29
+ 2 3 2 ar
30
+ 3 3 4 1
31
+ 4 4 6 1
32
+ 5 4 5 1
33
+ 6 6 8 1
34
+ 7 6 7 1
35
+ 8 8 10 ar
36
+ 9 8 9 ar
37
+ 10 4 11 1
38
+ 11 5 12 1
39
+ 12 6 13 1
40
+ 13 7 14 1
41
+ @<TRIPOS>SUBSTRUCTURE
42
+ 1 TLA 1
43
+
1d5r/1d5r_ligand.sdf ADDED
@@ -0,0 +1,37 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1d5r_ligand
2
+ -I-interpret-
3
+
4
+ 16 15 0 0 0 0 0 0 0 0999 V2000
5
+ 34.6080 85.8460 26.8860 O 0 0 0 0 0
6
+ 32.7690 86.3950 25.8440 O 0 0 0 0 0
7
+ 34.0160 86.3680 25.9270 C 0 0 0 0 0
8
+ 34.8510 87.0110 24.8220 C 0 0 0 0 0
9
+ 36.0930 86.3330 24.6840 O 0 0 0 0 0
10
+ 35.1000 88.5080 25.0230 C 0 0 0 0 0
11
+ 35.8260 88.7700 26.2140 O 0 0 0 0 0
12
+ 35.7580 89.1470 23.7890 C 0 0 0 0 0
13
+ 35.0750 89.3300 22.7530 O 0 0 0 0 0
14
+ 36.9650 89.4450 23.8420 O 0 0 0 0 0
15
+ 32.5130 86.8402 25.0329 H 0 0 0 0 0
16
+ 34.2620 86.9148 23.9099 H 0 0 0 0 0
17
+ 35.9320 85.3950 24.5582 H 0 0 0 0 0
18
+ 34.1256 88.9818 25.1418 H 0 0 0 0 0
19
+ 35.3815 88.3542 26.9564 H 0 0 0 0 0
20
+ 34.1737 89.0389 22.9097 H 0 0 0 0 0
21
+ 1 3 2 0 0 0
22
+ 3 2 1 0 0 0
23
+ 3 4 1 0 0 0
24
+ 4 6 1 0 0 0
25
+ 4 5 1 0 0 0
26
+ 6 8 1 0 0 0
27
+ 6 7 1 0 0 0
28
+ 8 10 2 0 0 0
29
+ 8 9 1 0 0 0
30
+ 2 11 1 0 0 0
31
+ 4 12 1 0 0 0
32
+ 5 13 1 0 0 0
33
+ 6 14 1 0 0 0
34
+ 7 15 1 0 0 0
35
+ 9 16 1 0 0 0
36
+ M END
37
+ $$$$
1d5r/1d5r_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1d5r/1d5r_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1f8e/1f8e_ligand.mol2 ADDED
@@ -0,0 +1,96 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:48 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1f8e_ligand
7
+ 40 40 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 23.5370 19.8410 64.7380 C.2 1 49A 0.0810
14
+ 2 C2 24.1250 18.7730 64.0580 C.2 1 49A 0.1116
15
+ 3 C3 23.4520 17.6490 63.6220 C.2 1 49A -0.0085
16
+ 4 C4 24.1130 16.6520 62.6490 C.3 1 49A 0.0210
17
+ 5 C5 25.6290 16.6840 62.7420 C.3 1 49A 0.1228
18
+ 6 C6 26.0790 18.1690 62.6850 C.3 1 49A 0.1351
19
+ 7 C7 27.6420 18.3860 62.8000 C.3 1 49A 0.1184
20
+ 8 C8 27.9270 19.8710 62.5510 C.3 1 49A 0.1232
21
+ 9 C9 29.3330 20.2820 62.9920 C.3 1 49A -0.0062
22
+ 10 C10 26.9630 14.8260 61.8030 C.2 1 49A 0.1735
23
+ 11 C11 27.5060 14.1840 60.5530 C.3 1 49A 0.0257
24
+ 12 N5 26.2370 15.9270 61.6270 N.am 1 49A -0.2741
25
+ 13 O1A 24.2410 20.8580 64.9270 O.co2 1 49A -0.5623
26
+ 14 O1B 22.3570 19.7650 65.1340 O.co2 1 49A -0.5623
27
+ 15 N4 23.6780 15.2990 63.0060 N.4 1 49A 0.2321
28
+ 16 O6 25.4800 18.8980 63.7870 O.3 1 49A -0.3186
29
+ 17 O7 28.1110 17.9780 64.1020 O.3 1 49A -0.3860
30
+ 18 O8 27.7800 20.1390 61.1890 O.3 1 49A -0.3838
31
+ 19 N9 30.3930 19.6150 62.1900 N.4 1 49A 0.2204
32
+ 20 O10 27.1870 14.3390 62.9110 O.2 1 49A -0.3974
33
+ 21 H1 22.4373 17.4635 63.9712 H 1 49A 0.0510
34
+ 22 H2 23.8045 16.8905 61.6204 H 1 49A 0.0996
35
+ 23 H3 25.9479 16.2377 63.6955 H 1 49A 0.0664
36
+ 24 H4 25.7348 18.5931 61.7302 H 1 49A 0.0698
37
+ 25 H5 28.1531 17.7840 62.0343 H 1 49A 0.0652
38
+ 26 H6 27.1961 20.4663 63.1178 H 1 49A 0.0674
39
+ 27 H7 29.4658 20.0102 64.0496 H 1 49A 0.0840
40
+ 28 H8 29.4355 21.3712 62.8777 H 1 49A 0.0840
41
+ 29 H9 28.0852 13.2886 60.8226 H 1 49A 0.0467
42
+ 30 H10 28.1576 14.8977 60.0276 H 1 49A 0.0467
43
+ 31 H11 26.6717 13.8969 59.8961 H 1 49A 0.0467
44
+ 32 H12 26.0956 16.2589 60.6944 H 1 49A 0.1859
45
+ 33 H13 22.6728 15.2445 62.9538 H 1 49A 0.2008
46
+ 34 H14 23.9777 15.0864 63.9446 H 1 49A 0.2008
47
+ 35 H15 24.0841 14.6354 62.3651 H 1 49A 0.2008
48
+ 36 H16 27.6761 18.4945 64.7702 H 1 49A 0.2100
49
+ 37 H17 27.9554 21.0586 61.0276 H 1 49A 0.2101
50
+ 38 H18 31.2989 19.9149 62.5149 H 1 49A 0.1995
51
+ 39 H19 30.2855 19.8626 61.2188 H 1 49A 0.1995
52
+ 40 H20 30.3132 18.6154 62.2927 H 1 49A 0.1995
53
+ @<TRIPOS>BOND
54
+ 1 1 14 ar
55
+ 2 1 13 ar
56
+ 3 1 2 1
57
+ 4 2 16 1
58
+ 5 2 3 2
59
+ 6 3 4 1
60
+ 7 4 15 1
61
+ 8 4 5 1
62
+ 9 5 12 1
63
+ 10 5 6 1
64
+ 11 6 16 1
65
+ 12 6 7 1
66
+ 13 7 17 1
67
+ 14 7 8 1
68
+ 15 8 18 1
69
+ 16 8 9 1
70
+ 17 9 19 1
71
+ 18 12 10 am
72
+ 19 10 20 2
73
+ 20 10 11 1
74
+ 21 3 21 1
75
+ 22 4 22 1
76
+ 23 5 23 1
77
+ 24 6 24 1
78
+ 25 7 25 1
79
+ 26 8 26 1
80
+ 27 9 27 1
81
+ 28 9 28 1
82
+ 29 11 29 1
83
+ 30 11 30 1
84
+ 31 11 31 1
85
+ 32 12 32 1
86
+ 33 15 33 1
87
+ 34 15 34 1
88
+ 35 15 35 1
89
+ 36 17 36 1
90
+ 37 18 37 1
91
+ 38 19 38 1
92
+ 39 19 39 1
93
+ 40 19 40 1
94
+ @<TRIPOS>SUBSTRUCTURE
95
+ 1 49A 1
96
+
1f8e/1f8e_ligand.sdf ADDED
@@ -0,0 +1,88 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1f8e_ligand
2
+ -I-interpret-
3
+
4
+ 41 41 0 0 0 0 0 0 0 0999 V2000
5
+ 23.5370 19.8410 64.7380 C 0 0 0 0 0
6
+ 24.1250 18.7730 64.0580 C 0 0 0 0 0
7
+ 23.4520 17.6490 63.6220 C 0 0 0 0 0
8
+ 24.1130 16.6520 62.6490 C 0 0 0 0 0
9
+ 25.6290 16.6840 62.7420 C 0 0 0 0 0
10
+ 26.0790 18.1690 62.6850 C 0 0 0 0 0
11
+ 27.6420 18.3860 62.8000 C 0 0 0 0 0
12
+ 27.9270 19.8710 62.5510 C 0 0 0 0 0
13
+ 29.3330 20.2820 62.9920 C 0 0 0 0 0
14
+ 26.9630 14.8260 61.8030 C 0 0 0 0 0
15
+ 27.5060 14.1840 60.5530 C 0 0 0 0 0
16
+ 26.2370 15.9270 61.6270 N 0 0 0 0 0
17
+ 24.2410 20.8580 64.9270 O 0 0 0 0 0
18
+ 22.3570 19.7650 65.1340 O 0 0 0 0 0
19
+ 23.6780 15.2990 63.0060 N 0 3 0 0 0
20
+ 25.4800 18.8980 63.7870 O 0 0 0 0 0
21
+ 28.1110 17.9780 64.1020 O 0 0 0 0 0
22
+ 27.7800 20.1390 61.1890 O 0 0 0 0 0
23
+ 30.3930 19.6150 62.1900 N 0 3 0 0 0
24
+ 27.1870 14.3390 62.9110 O 0 0 0 0 0
25
+ 22.4364 17.4633 63.9715 H 0 0 0 0 0
26
+ 23.8184 16.9286 61.6367 H 0 0 0 0 0
27
+ 25.9537 16.2211 63.6739 H 0 0 0 0 0
28
+ 25.7578 18.5257 61.7064 H 0 0 0 0 0
29
+ 28.1686 17.7796 62.0631 H 0 0 0 0 0
30
+ 27.2167 20.4462 63.1449 H 0 0 0 0 0
31
+ 29.4607 19.9871 64.0335 H 0 0 0 0 0
32
+ 29.4302 21.3587 62.8525 H 0 0 0 0 0
33
+ 28.5944 14.1551 60.6043 H 0 0 0 0 0
34
+ 27.1178 13.1689 60.4694 H 0 0 0 0 0
35
+ 27.1973 14.7652 59.6841 H 0 0 0 0 0
36
+ 26.0927 16.2656 60.6757 H 0 0 0 0 0
37
+ 25.1121 20.7176 64.5487 H 0 0 0 0 0
38
+ 22.6608 15.2451 62.9529 H 0 0 0 0 0
39
+ 24.0896 14.6285 62.3569 H 0 0 0 0 0
40
+ 23.9819 15.0850 63.9559 H 0 0 0 0 0
41
+ 27.9205 17.0461 64.2320 H 0 0 0 0 0
42
+ 27.9573 21.0683 61.0259 H 0 0 0 0 0
43
+ 31.3091 19.9192 62.5196 H 0 0 0 0 0
44
+ 30.3112 18.6037 62.2947 H 0 0 0 0 0
45
+ 30.2831 19.8663 61.2076 H 0 0 0 0 0
46
+ 1 14 2 0 0 0
47
+ 1 13 1 0 0 0
48
+ 1 2 1 0 0 0
49
+ 2 16 1 0 0 0
50
+ 2 3 2 0 0 0
51
+ 3 4 1 0 0 0
52
+ 4 15 1 0 0 0
53
+ 4 5 1 0 0 0
54
+ 5 12 1 0 0 0
55
+ 5 6 1 0 0 0
56
+ 6 16 1 0 0 0
57
+ 6 7 1 0 0 0
58
+ 7 17 1 0 0 0
59
+ 7 8 1 0 0 0
60
+ 8 18 1 0 0 0
61
+ 8 9 1 0 0 0
62
+ 9 19 1 0 0 0
63
+ 12 10 1 0 0 0
64
+ 10 20 2 0 0 0
65
+ 10 11 1 0 0 0
66
+ 3 21 1 0 0 0
67
+ 4 22 1 0 0 0
68
+ 5 23 1 0 0 0
69
+ 6 24 1 0 0 0
70
+ 7 25 1 0 0 0
71
+ 8 26 1 0 0 0
72
+ 9 27 1 0 0 0
73
+ 9 28 1 0 0 0
74
+ 11 29 1 0 0 0
75
+ 11 30 1 0 0 0
76
+ 11 31 1 0 0 0
77
+ 12 32 1 0 0 0
78
+ 13 33 1 0 0 0
79
+ 15 34 1 0 0 0
80
+ 15 35 1 0 0 0
81
+ 15 36 1 0 0 0
82
+ 17 37 1 0 0 0
83
+ 18 38 1 0 0 0
84
+ 19 39 1 0 0 0
85
+ 19 40 1 0 0 0
86
+ 19 41 1 0 0 0
87
+ M END
88
+ $$$$
1f8e/1f8e_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1f8e/1f8e_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1ke0/1ke0_ligand.mol2 ADDED
@@ -0,0 +1,60 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:49 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1ke0_ligand
7
+ 22 22 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 B 26.7830 5.2470 16.5060 B 1 CVB 0.7324
14
+ 2 OB1 25.8040 4.1980 16.8610 O.3 1 CVB -0.4938
15
+ 3 OB2 26.9610 6.1880 17.6600 O.3 1 CVB -0.4938
16
+ 4 CP1 26.2480 6.0170 15.2510 C.ar 1 CVB -0.0515
17
+ 5 CP2 25.8420 5.3060 14.1270 C.ar 1 CVB -0.0689
18
+ 6 CP3 25.3330 5.9500 12.9990 C.ar 1 CVB -0.0531
19
+ 7 CP4 25.2360 7.3750 13.0170 C.ar 1 CVB -0.0190
20
+ 8 CX1 24.7100 8.1480 11.8870 C.2 1 CVB -0.0453
21
+ 9 CX2 24.2680 7.5960 10.7340 C.2 1 CVB -0.0276
22
+ 10 CX3 23.7670 8.4730 9.6810 C.2 1 CVB 0.0524
23
+ 11 OX1 24.4540 8.6260 8.5410 O.co2 1 CVB -0.5634
24
+ 12 OX2 22.7100 9.0930 9.8470 O.co2 1 CVB -0.5634
25
+ 13 CP5 25.6640 8.0650 14.1790 C.ar 1 CVB -0.0531
26
+ 14 CP6 26.1540 7.3880 15.2580 C.ar 1 CVB -0.0689
27
+ 15 H1 25.6959 3.6056 16.1262 H 1 CVB 0.1669
28
+ 16 H2 27.2770 5.7054 18.4149 H 1 CVB 0.1669
29
+ 17 H3 25.9230 4.2250 14.1273 H 1 CVB 0.0610
30
+ 18 H4 25.0188 5.3829 12.1302 H 1 CVB 0.0639
31
+ 19 H5 24.6731 9.2322 11.9821 H 1 CVB 0.0697
32
+ 20 H6 24.2857 6.5162 10.5941 H 1 CVB 0.0637
33
+ 21 H7 25.6011 9.1467 14.2110 H 1 CVB 0.0639
34
+ 22 H8 26.4740 7.9403 16.1341 H 1 CVB 0.0610
35
+ @<TRIPOS>BOND
36
+ 1 1 2 1
37
+ 2 1 3 1
38
+ 3 1 4 1
39
+ 4 4 5 ar
40
+ 5 4 14 ar
41
+ 6 5 6 ar
42
+ 7 6 7 ar
43
+ 8 7 8 1
44
+ 9 7 13 ar
45
+ 10 8 9 2
46
+ 11 9 10 1
47
+ 12 10 11 ar
48
+ 13 10 12 ar
49
+ 14 13 14 ar
50
+ 15 2 15 1
51
+ 16 3 16 1
52
+ 17 5 17 1
53
+ 18 6 18 1
54
+ 19 8 19 1
55
+ 20 9 20 1
56
+ 21 13 21 1
57
+ 22 14 22 1
58
+ @<TRIPOS>SUBSTRUCTURE
59
+ 1 CVB 1
60
+
1ke0/1ke0_ligand.sdf ADDED
@@ -0,0 +1,52 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1ke0_ligand
2
+ -I-interpret-
3
+
4
+ 23 23 0 0 0 0 0 0 0 0999 V2000
5
+ 26.7830 5.2470 16.5060 B 0 0 0 0 0
6
+ 25.8040 4.1980 16.8610 O 0 0 0 0 0
7
+ 26.9610 6.1880 17.6600 O 0 0 0 0 0
8
+ 26.2480 6.0170 15.2510 C 0 0 0 0 0
9
+ 25.8420 5.3060 14.1270 C 0 0 0 0 0
10
+ 25.3330 5.9500 12.9990 C 0 0 0 0 0
11
+ 25.2360 7.3750 13.0170 C 0 0 0 0 0
12
+ 24.7100 8.1480 11.8870 C 0 0 0 0 0
13
+ 24.2680 7.5960 10.7340 C 0 0 0 0 0
14
+ 23.7670 8.4730 9.6810 C 0 0 0 0 0
15
+ 24.4540 8.6260 8.5410 O 0 0 0 0 0
16
+ 22.7100 9.0930 9.8470 O 0 0 0 0 0
17
+ 25.6640 8.0650 14.1790 C 0 0 0 0 0
18
+ 26.1540 7.3880 15.2580 C 0 0 0 0 0
19
+ 26.1177 3.7161 17.6297 H 0 0 0 0 0
20
+ 27.2888 5.7019 18.4202 H 0 0 0 0 0
21
+ 25.9234 4.2190 14.1273 H 0 0 0 0 0
22
+ 25.0171 5.3798 12.1254 H 0 0 0 0 0
23
+ 24.6730 9.2332 11.9821 H 0 0 0 0 0
24
+ 24.2858 6.5152 10.5940 H 0 0 0 0 0
25
+ 25.2437 8.0809 8.5690 H 0 0 0 0 0
26
+ 25.6008 9.1527 14.2112 H 0 0 0 0 0
27
+ 26.4758 7.9434 16.1390 H 0 0 0 0 0
28
+ 1 2 1 0 0 0
29
+ 1 3 1 0 0 0
30
+ 1 4 1 0 0 0
31
+ 4 5 4 0 0 0
32
+ 4 14 4 0 0 0
33
+ 5 6 4 0 0 0
34
+ 6 7 4 0 0 0
35
+ 7 8 1 0 0 0
36
+ 7 13 4 0 0 0
37
+ 8 9 2 0 0 0
38
+ 9 10 1 0 0 0
39
+ 10 11 1 0 0 0
40
+ 10 12 2 0 0 0
41
+ 13 14 4 0 0 0
42
+ 2 15 1 0 0 0
43
+ 3 16 1 0 0 0
44
+ 5 17 1 0 0 0
45
+ 6 18 1 0 0 0
46
+ 8 19 1 0 0 0
47
+ 9 20 1 0 0 0
48
+ 11 21 1 0 0 0
49
+ 13 22 1 0 0 0
50
+ 14 23 1 0 0 0
51
+ M END
52
+ $$$$
1ke0/1ke0_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1ke0/1ke0_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1kr3/1kr3_ligand.mol2 ADDED
@@ -0,0 +1,90 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Sun Sep 9 21:50:03 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1kr3_ligand
7
+ 36 38 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 3.6180 12.1470 -2.0490 C.ar 1 NON 0.1204
14
+ 2 C2 4.0840 12.7090 -0.8590 C.ar 1 NON 0.0040
15
+ 3 C3 3.1940 12.9160 0.1900 C.ar 1 NON 0.1282
16
+ 4 C4 1.8870 12.3680 0.1490 C.ar 1 NON 0.0511
17
+ 5 C5 1.4110 11.7910 -1.0620 C.ar 1 NON 0.0410
18
+ 6 C6 2.3160 11.6410 -2.1520 C.ar 1 NON 0.1279
19
+ 7 O8 3.6110 13.6760 1.2590 O.3 1 NON -0.2489
20
+ 8 C9 2.8880 13.7170 2.4330 C.2 1 NON 0.1233
21
+ 9 C10 1.6030 13.2910 2.5100 C.2 1 NON 0.0694
22
+ 10 C11 1.0680 12.4600 1.3770 C.2 1 NON 0.1032
23
+ 11 C12 3.6230 14.2910 3.6200 C.3 1 NON 0.0453
24
+ 12 C13 2.6360 15.1120 4.4620 C.3 1 NON 0.0750
25
+ 13 O14 1.4870 14.3110 4.7670 O.3 1 NON -0.3410
26
+ 14 C15 0.7350 13.6760 3.7100 C.3 1 NON 0.1798
27
+ 15 O16 1.9980 11.0210 -3.3550 O.3 1 NON -0.3374
28
+ 16 O17 4.4170 12.0800 -3.1790 O.3 1 NON -0.3343
29
+ 17 C18 -0.0040 11.3640 -1.2350 C.2 1 NON 0.0561
30
+ 18 O19 -0.2030 10.0300 -1.3040 O.co2 1 NON -0.5640
31
+ 19 O20 -0.4170 14.4440 3.3350 O.3 1 NON -0.3498
32
+ 20 C22 -1.5000 14.6200 4.2260 C.3 1 NON 0.0408
33
+ 21 C26 3.2370 15.6230 5.7750 C.3 1 NON -0.0360
34
+ 22 O30 -0.9240 12.1510 -1.2970 O.co2 1 NON -0.5640
35
+ 23 O31 -0.0030 11.9180 1.5190 O.2 1 NON -0.4271
36
+ 24 H1 5.1280 12.9811 -0.7536 H 1 NON 0.0488
37
+ 25 H2 4.4400 14.9396 3.2709 H 1 NON 0.0522
38
+ 26 H3 4.0379 13.4740 4.2286 H 1 NON 0.0522
39
+ 27 H4 2.3197 15.9811 3.8665 H 1 NON 0.0625
40
+ 28 H5 0.3544 12.7320 4.1271 H 1 NON 0.0969
41
+ 29 H6 1.7463 10.1201 -3.1888 H 1 NON 0.2435
42
+ 30 H7 4.5178 11.1723 -3.4408 H 1 NON 0.2463
43
+ 31 H8 -2.2739 15.2364 3.7452 H 1 NON 0.0526
44
+ 32 H9 -1.1462 15.1218 5.1387 H 1 NON 0.0526
45
+ 33 H10 -1.9229 13.6388 4.4875 H 1 NON 0.0526
46
+ 34 H11 2.4791 16.2000 6.3251 H 1 NON 0.0257
47
+ 35 H12 4.1011 16.2676 5.5564 H 1 NON 0.0257
48
+ 36 H13 3.5623 14.7684 6.3865 H 1 NON 0.0257
49
+ @<TRIPOS>BOND
50
+ 1 1 2 ar
51
+ 2 1 6 ar
52
+ 3 1 16 1
53
+ 4 2 3 ar
54
+ 5 3 4 ar
55
+ 6 3 7 1
56
+ 7 4 5 ar
57
+ 8 4 10 1
58
+ 9 5 6 ar
59
+ 10 5 17 1
60
+ 11 6 15 1
61
+ 12 7 8 1
62
+ 13 8 9 2
63
+ 14 8 11 1
64
+ 15 9 10 1
65
+ 16 9 14 1
66
+ 17 10 23 2
67
+ 18 11 12 1
68
+ 19 12 13 1
69
+ 20 12 21 1
70
+ 21 13 14 1
71
+ 22 14 19 1
72
+ 23 17 18 ar
73
+ 24 17 22 ar
74
+ 25 19 20 1
75
+ 26 2 24 1
76
+ 27 11 25 1
77
+ 28 11 26 1
78
+ 29 12 27 1
79
+ 30 14 28 1
80
+ 31 15 29 1
81
+ 32 16 30 1
82
+ 33 20 31 1
83
+ 34 20 32 1
84
+ 35 20 33 1
85
+ 36 21 34 1
86
+ 37 21 35 1
87
+ 38 21 36 1
88
+ @<TRIPOS>SUBSTRUCTURE
89
+ 1 NON 1
90
+
1kr3/1kr3_ligand.sdf ADDED
@@ -0,0 +1,82 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1kr3_ligand
2
+ -I-interpret-
3
+
4
+ 37 39 0 0 0 0 0 0 0 0999 V2000
5
+ 3.6180 12.1470 -2.0490 C 0 0 0 0 0
6
+ 4.0840 12.7090 -0.8590 C 0 0 0 0 0
7
+ 3.1940 12.9160 0.1900 C 0 0 0 0 0
8
+ 1.8870 12.3680 0.1490 C 0 0 0 0 0
9
+ 1.4110 11.7910 -1.0620 C 0 0 0 0 0
10
+ 2.3160 11.6410 -2.1520 C 0 0 0 0 0
11
+ 3.6110 13.6760 1.2590 O 0 0 0 0 0
12
+ 2.8880 13.7170 2.4330 C 0 0 0 0 0
13
+ 1.6030 13.2910 2.5100 C 0 0 0 0 0
14
+ 1.0680 12.4600 1.3770 C 0 0 0 0 0
15
+ 3.6230 14.2910 3.6200 C 0 0 0 0 0
16
+ 2.6360 15.1120 4.4620 C 0 0 0 0 0
17
+ 1.4870 14.3110 4.7670 O 0 0 0 0 0
18
+ 0.7350 13.6760 3.7100 C 0 0 0 0 0
19
+ 1.9980 11.0210 -3.3550 O 0 0 0 0 0
20
+ 4.4170 12.0800 -3.1790 O 0 0 0 0 0
21
+ -0.0040 11.3640 -1.2350 C 0 0 0 0 0
22
+ -0.2030 10.0300 -1.3040 O 0 0 0 0 0
23
+ -0.4170 14.4440 3.3350 O 0 0 0 0 0
24
+ -1.5000 14.6200 4.2260 C 0 0 0 0 0
25
+ 3.2370 15.6230 5.7750 C 0 0 0 0 0
26
+ -0.9240 12.1510 -1.2970 O 0 0 0 0 0
27
+ -0.0030 11.9180 1.5190 O 0 0 0 0 0
28
+ 5.1338 12.9826 -0.7530 H 0 0 0 0 0
29
+ 4.4371 14.9297 3.2773 H 0 0 0 0 0
30
+ 4.0404 13.4839 4.2221 H 0 0 0 0 0
31
+ 2.3681 15.9832 3.8641 H 0 0 0 0 0
32
+ 0.3648 12.7355 4.1179 H 0 0 0 0 0
33
+ 1.0898 10.7114 -3.3239 H 0 0 0 0 0
34
+ 3.9268 11.6640 -3.8919 H 0 0 0 0 0
35
+ 0.6412 9.5778 -1.2371 H 0 0 0 0 0
36
+ -1.9181 13.6471 4.4843 H 0 0 0 0 0
37
+ -1.1481 15.1173 5.1299 H 0 0 0 0 0
38
+ -2.2661 15.2309 3.7485 H 0 0 0 0 0
39
+ 3.5589 14.7753 6.3799 H 0 0 0 0 0
40
+ 4.0931 16.2615 5.5570 H 0 0 0 0 0
41
+ 2.4851 16.1946 6.3191 H 0 0 0 0 0
42
+ 1 2 4 0 0 0
43
+ 1 6 4 0 0 0
44
+ 1 16 1 0 0 0
45
+ 2 3 4 0 0 0
46
+ 3 4 4 0 0 0
47
+ 3 7 1 0 0 0
48
+ 4 5 4 0 0 0
49
+ 4 10 1 0 0 0
50
+ 5 6 4 0 0 0
51
+ 5 17 1 0 0 0
52
+ 6 15 1 0 0 0
53
+ 7 8 1 0 0 0
54
+ 8 9 2 0 0 0
55
+ 8 11 1 0 0 0
56
+ 9 10 1 0 0 0
57
+ 9 14 1 0 0 0
58
+ 10 23 2 0 0 0
59
+ 11 12 1 0 0 0
60
+ 12 13 1 0 0 0
61
+ 12 21 1 0 0 0
62
+ 13 14 1 0 0 0
63
+ 14 19 1 0 0 0
64
+ 17 18 1 0 0 0
65
+ 17 22 2 0 0 0
66
+ 19 20 1 0 0 0
67
+ 2 24 1 0 0 0
68
+ 11 25 1 0 0 0
69
+ 11 26 1 0 0 0
70
+ 12 27 1 0 0 0
71
+ 14 28 1 0 0 0
72
+ 15 29 1 0 0 0
73
+ 16 30 1 0 0 0
74
+ 18 31 1 0 0 0
75
+ 20 32 1 0 0 0
76
+ 20 33 1 0 0 0
77
+ 20 34 1 0 0 0
78
+ 21 35 1 0 0 0
79
+ 21 36 1 0 0 0
80
+ 21 37 1 0 0 0
81
+ M END
82
+ $$$$
1kr3/1kr3_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1kr3/1kr3_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1lf3/1lf3_ligand.mol2 ADDED
@@ -0,0 +1,230 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:49 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1lf3_ligand
7
+ 104 110 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 CA 16.4630 3.5060 26.2240 C.3 1 EH5 0.0785
14
+ 2 CB 16.6440 2.1420 25.5490 C.3 1 EH5 0.0064
15
+ 3 CG 17.4620 1.1940 26.3370 C.ar 1 EH5 -0.0408
16
+ 4 CD1 18.7850 1.5160 26.7320 C.ar 1 EH5 -0.0603
17
+ 5 CD2 16.9270 -0.0350 26.7130 C.ar 1 EH5 -0.0603
18
+ 6 CE1 19.5410 0.6120 27.4770 C.ar 1 EH5 -0.0686
19
+ 7 CE2 17.7030 -0.9480 27.4690 C.ar 1 EH5 -0.0686
20
+ 8 CZ 19.0050 -0.6170 27.8480 C.ar 1 EH5 -0.0687
21
+ 9 N2 15.8470 3.2740 27.4810 N.am 1 EH5 -0.2804
22
+ 10 C1 15.5730 4.4430 25.3760 C.3 1 EH5 0.1000
23
+ 11 CB1 15.1520 5.6260 26.2430 C.3 1 EH5 0.0623
24
+ 12 N1 15.2530 6.7580 25.3480 N.am 1 EH5 -0.2689
25
+ 13 O1 14.3600 3.7610 24.9360 O.3 1 EH5 -0.3873
26
+ 14 C3 13.9810 7.1610 24.7140 C.3 1 EH5 0.0419
27
+ 15 C4 12.8890 7.8540 25.4830 C.3 1 EH5 -0.0062
28
+ 16 C2 16.5070 7.3490 25.2200 C.2 1 EH5 0.1809
29
+ 17 C6 16.6400 8.5230 24.2760 C.3 1 EH5 0.0617
30
+ 18 O2 17.5090 6.9460 25.8470 O.2 1 EH5 -0.3968
31
+ 19 C7 18.0540 8.8160 23.8970 C.3 1 EH5 0.0731
32
+ 20 C5 16.3630 3.5190 28.6840 C.2 1 EH5 0.1924
33
+ 21 O3 17.5010 4.0060 28.9210 O.2 1 EH5 -0.3898
34
+ 22 C10 18.0360 14.0790 20.7740 C.ar 1 EH5 -0.0523
35
+ 23 C22 18.1650 12.6610 20.6020 C.ar 1 EH5 -0.0372
36
+ 24 C14 18.0910 11.8500 21.7750 C.ar 1 EH5 0.0732
37
+ 25 C18 17.9010 12.4110 23.0450 C.ar 1 EH5 0.0732
38
+ 26 C32 17.7690 13.8100 23.2520 C.ar 1 EH5 -0.0372
39
+ 27 C26 17.8360 14.6480 22.1080 C.ar 1 EH5 -0.0523
40
+ 28 C30 18.1660 10.4640 21.9540 C.2 1 EH5 0.2402
41
+ 29 N3 18.0300 10.1560 23.2990 N.am 1 EH5 -0.1821
42
+ 30 C9 17.8710 11.3790 23.9420 C.2 1 EH5 0.2402
43
+ 31 O7 17.7190 11.5270 25.1660 O.2 1 EH5 -0.3670
44
+ 32 O4 18.3340 9.6180 21.0330 O.2 1 EH5 -0.3670
45
+ 33 C11 13.5390 8.4290 27.8240 C.ar 1 EH5 -0.0800
46
+ 34 C23 14.0010 9.3490 28.8450 C.ar 1 EH5 -0.0478
47
+ 35 C15 14.2970 10.6790 28.4880 C.ar 1 EH5 0.1160
48
+ 36 C19 14.1440 11.1080 27.1360 C.ar 1 EH5 0.1170
49
+ 37 C33 13.6790 10.1710 26.1190 C.ar 1 EH5 -0.0396
50
+ 38 C27 13.3760 8.8300 26.4710 C.ar 1 EH5 -0.0607
51
+ 39 O5 14.7260 11.6960 29.2300 O.3 1 EH5 -0.2956
52
+ 40 C8 14.8470 12.7640 28.3590 C.3 1 EH5 0.1854
53
+ 41 O8 14.4950 12.4250 27.0710 O.3 1 EH5 -0.2927
54
+ 42 C12 13.7290 2.3970 31.7360 C.ar 1 EH5 0.1557
55
+ 43 C24 14.5570 1.4270 31.0820 C.ar 1 EH5 0.1174
56
+ 44 C16 15.4230 1.8130 30.0800 C.ar 1 EH5 -0.0323
57
+ 45 C20 15.4930 3.1690 29.6790 C.ar 1 EH5 0.0216
58
+ 46 C34 14.6670 4.1540 30.2950 C.ar 1 EH5 -0.0323
59
+ 47 C28 13.7780 3.7790 31.3220 C.ar 1 EH5 0.1174
60
+ 48 O10 13.1010 1.9350 32.8860 O.3 1 EH5 -0.3100
61
+ 49 O9 14.5910 0.0730 31.3870 O.3 1 EH5 -0.3270
62
+ 50 O6 13.0330 4.8670 31.8280 O.3 1 EH5 -0.3270
63
+ 51 C31 13.6030 5.9800 32.4780 C.3 1 EH5 0.0565
64
+ 52 C37 14.2230 -0.9430 30.4990 C.3 1 EH5 0.0565
65
+ 53 C36 14.0770 2.1030 34.0090 C.3 1 EH5 0.1004
66
+ 54 C13 18.5030 2.5280 34.4360 C.ar 1 EH5 -0.0687
67
+ 55 C25 17.8860 1.2940 34.6080 C.ar 1 EH5 -0.0685
68
+ 56 C17 16.4830 1.1740 34.4730 C.ar 1 EH5 -0.0578
69
+ 57 C21 15.6580 2.2760 34.1650 C.ar 1 EH5 -0.0135
70
+ 58 C35 16.3070 3.5460 33.9900 C.ar 1 EH5 -0.0578
71
+ 59 C29 17.7210 3.6710 34.1240 C.ar 1 EH5 -0.0685
72
+ 60 H1 17.4458 3.9780 26.3695 H 1 EH5 0.0604
73
+ 61 H2 17.1332 2.2978 24.5762 H 1 EH5 0.0449
74
+ 62 H3 15.6503 1.6969 25.3927 H 1 EH5 0.0449
75
+ 63 H4 19.2120 2.4724 26.4526 H 1 EH5 0.0557
76
+ 64 H5 15.9141 -0.2941 26.4266 H 1 EH5 0.0557
77
+ 65 H6 20.5529 0.8684 27.7690 H 1 EH5 0.0599
78
+ 66 H7 17.2844 -1.9064 27.7539 H 1 EH5 0.0599
79
+ 67 H8 19.5964 -1.3151 28.4294 H 1 EH5 0.0559
80
+ 68 H9 14.9262 2.8846 27.4614 H 1 EH5 0.1847
81
+ 69 H10 16.1386 4.7951 24.5007 H 1 EH5 0.0638
82
+ 70 H11 15.8286 5.7434 27.1023 H 1 EH5 0.0549
83
+ 71 H12 14.1202 5.5012 26.6031 H 1 EH5 0.0549
84
+ 72 H13 14.5951 3.0180 24.3927 H 1 EH5 0.2100
85
+ 73 H14 13.5349 6.2412 24.3079 H 1 EH5 0.0543
86
+ 74 H15 14.2495 7.8345 23.8868 H 1 EH5 0.0543
87
+ 75 H16 12.3014 7.0900 26.0130 H 1 EH5 0.0423
88
+ 76 H17 12.2428 8.3815 24.7659 H 1 EH5 0.0423
89
+ 77 H18 16.2172 9.4136 24.7640 H 1 EH5 0.0526
90
+ 78 H19 16.0715 8.3017 23.3607 H 1 EH5 0.0526
91
+ 79 H20 18.4179 8.0765 23.1686 H 1 EH5 0.0596
92
+ 80 H21 18.7009 8.8036 24.7866 H 1 EH5 0.0596
93
+ 81 H22 18.0869 14.7333 19.9112 H 1 EH5 0.0662
94
+ 82 H23 18.3126 12.2228 19.6216 H 1 EH5 0.0682
95
+ 83 H24 17.6229 14.2215 24.2442 H 1 EH5 0.0682
96
+ 84 H25 17.7380 15.7214 22.2235 H 1 EH5 0.0662
97
+ 85 H26 13.3115 7.4060 28.1010 H 1 EH5 0.0436
98
+ 86 H27 14.1172 9.0173 29.8705 H 1 EH5 0.0493
99
+ 87 H28 13.5647 10.4998 25.0924 H 1 EH5 0.0450
100
+ 88 H29 15.8919 13.1077 28.3622 H 1 EH5 0.0970
101
+ 89 H30 14.1921 13.5781 28.7030 H 1 EH5 0.0970
102
+ 90 H31 16.0529 1.0746 29.5973 H 1 EH5 0.0474
103
+ 91 H32 14.7226 5.1880 29.9745 H 1 EH5 0.0474
104
+ 92 H33 12.8071 6.6801 32.7721 H 1 EH5 0.0572
105
+ 93 H34 14.3018 6.4853 31.7951 H 1 EH5 0.0572
106
+ 94 H35 14.1449 5.6435 33.3741 H 1 EH5 0.0572
107
+ 95 H36 14.3429 -1.9201 30.9898 H 1 EH5 0.0572
108
+ 96 H37 14.8643 -0.8999 29.6064 H 1 EH5 0.0572
109
+ 97 H38 13.1723 -0.8081 30.2025 H 1 EH5 0.0572
110
+ 98 H39 13.8776 1.2146 34.6262 H 1 EH5 0.0772
111
+ 99 H40 13.6929 2.9982 34.5199 H 1 EH5 0.0772
112
+ 100 H41 19.5783 2.6171 34.5399 H 1 EH5 0.0559
113
+ 101 H42 18.4822 0.4207 34.8464 H 1 EH5 0.0599
114
+ 102 H43 16.0257 0.2009 34.6111 H 1 EH5 0.0557
115
+ 103 H44 15.7132 4.4214 33.7528 H 1 EH5 0.0557
116
+ 104 H45 18.1972 4.6353 33.9881 H 1 EH5 0.0599
117
+ @<TRIPOS>BOND
118
+ 1 1 2 1
119
+ 2 9 1 1
120
+ 3 1 10 1
121
+ 4 2 3 1
122
+ 5 3 4 ar
123
+ 6 3 5 ar
124
+ 7 4 6 ar
125
+ 8 5 7 ar
126
+ 9 6 8 ar
127
+ 10 7 8 ar
128
+ 11 20 9 am
129
+ 12 10 11 1
130
+ 13 10 13 1
131
+ 14 11 12 1
132
+ 15 12 14 1
133
+ 16 12 16 am
134
+ 17 14 15 1
135
+ 18 15 38 1
136
+ 19 16 17 1
137
+ 20 16 18 2
138
+ 21 17 19 1
139
+ 22 19 29 1
140
+ 23 20 21 2
141
+ 24 45 20 1
142
+ 25 23 22 ar
143
+ 26 27 22 ar
144
+ 27 24 23 ar
145
+ 28 25 24 ar
146
+ 29 28 24 1
147
+ 30 25 26 ar
148
+ 31 30 25 1
149
+ 32 26 27 ar
150
+ 33 29 28 am
151
+ 34 28 32 2
152
+ 35 29 30 am
153
+ 36 30 31 2
154
+ 37 33 34 ar
155
+ 38 38 33 ar
156
+ 39 34 35 ar
157
+ 40 36 35 ar
158
+ 41 35 39 1
159
+ 42 37 36 ar
160
+ 43 36 41 1
161
+ 44 38 37 ar
162
+ 45 40 39 1
163
+ 46 41 40 1
164
+ 47 42 43 ar
165
+ 48 42 47 ar
166
+ 49 48 42 1
167
+ 50 43 44 ar
168
+ 51 43 49 1
169
+ 52 44 45 ar
170
+ 53 46 45 ar
171
+ 54 47 46 ar
172
+ 55 47 50 1
173
+ 56 53 48 1
174
+ 57 49 52 1
175
+ 58 50 51 1
176
+ 59 57 53 1
177
+ 60 55 54 ar
178
+ 61 54 59 ar
179
+ 62 56 55 ar
180
+ 63 56 57 ar
181
+ 64 57 58 ar
182
+ 65 58 59 ar
183
+ 66 1 60 1
184
+ 67 2 61 1
185
+ 68 2 62 1
186
+ 69 4 63 1
187
+ 70 5 64 1
188
+ 71 6 65 1
189
+ 72 7 66 1
190
+ 73 8 67 1
191
+ 74 9 68 1
192
+ 75 10 69 1
193
+ 76 11 70 1
194
+ 77 11 71 1
195
+ 78 13 72 1
196
+ 79 14 73 1
197
+ 80 14 74 1
198
+ 81 15 75 1
199
+ 82 15 76 1
200
+ 83 17 77 1
201
+ 84 17 78 1
202
+ 85 19 79 1
203
+ 86 19 80 1
204
+ 87 22 81 1
205
+ 88 23 82 1
206
+ 89 26 83 1
207
+ 90 27 84 1
208
+ 91 33 85 1
209
+ 92 34 86 1
210
+ 93 37 87 1
211
+ 94 40 88 1
212
+ 95 40 89 1
213
+ 96 44 90 1
214
+ 97 46 91 1
215
+ 98 51 92 1
216
+ 99 51 93 1
217
+ 100 51 94 1
218
+ 101 52 95 1
219
+ 102 52 96 1
220
+ 103 52 97 1
221
+ 104 53 98 1
222
+ 105 53 99 1
223
+ 106 54 100 1
224
+ 107 55 101 1
225
+ 108 56 102 1
226
+ 109 58 103 1
227
+ 110 59 104 1
228
+ @<TRIPOS>SUBSTRUCTURE
229
+ 1 EH5 1
230
+
1lf3/1lf3_ligand.sdf ADDED
@@ -0,0 +1,220 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1lf3_ligand
2
+ -I-interpret-
3
+
4
+ 104110 0 0 0 0 0 0 0 0999 V2000
5
+ 16.4630 3.5060 26.2240 C 0 0 0 0 0
6
+ 16.6440 2.1420 25.5490 C 0 0 0 0 0
7
+ 17.4620 1.1940 26.3370 C 0 0 0 0 0
8
+ 18.7850 1.5160 26.7320 C 0 0 0 0 0
9
+ 16.9270 -0.0350 26.7130 C 0 0 0 0 0
10
+ 19.5410 0.6120 27.4770 C 0 0 0 0 0
11
+ 17.7030 -0.9480 27.4690 C 0 0 0 0 0
12
+ 19.0050 -0.6170 27.8480 C 0 0 0 0 0
13
+ 15.8470 3.2740 27.4810 N 0 0 0 0 0
14
+ 15.5730 4.4430 25.3760 C 0 0 0 0 0
15
+ 15.1520 5.6260 26.2430 C 0 0 0 0 0
16
+ 15.2530 6.7580 25.3480 N 0 0 0 0 0
17
+ 14.3600 3.7610 24.9360 O 0 0 0 0 0
18
+ 13.9810 7.1610 24.7140 C 0 0 0 0 0
19
+ 12.8890 7.8540 25.4830 C 0 0 0 0 0
20
+ 16.5070 7.3490 25.2200 C 0 0 0 0 0
21
+ 16.6400 8.5230 24.2760 C 0 0 0 0 0
22
+ 17.5090 6.9460 25.8470 O 0 0 0 0 0
23
+ 18.0540 8.8160 23.8970 C 0 0 0 0 0
24
+ 16.3630 3.5190 28.6840 C 0 0 0 0 0
25
+ 17.5010 4.0060 28.9210 O 0 0 0 0 0
26
+ 18.0360 14.0790 20.7740 C 0 0 0 0 0
27
+ 18.1650 12.6610 20.6020 C 0 0 0 0 0
28
+ 18.0910 11.8500 21.7750 C 0 0 0 0 0
29
+ 17.9010 12.4110 23.0450 C 0 0 0 0 0
30
+ 17.7690 13.8100 23.2520 C 0 0 0 0 0
31
+ 17.8360 14.6480 22.1080 C 0 0 0 0 0
32
+ 18.1660 10.4640 21.9540 C 0 0 0 0 0
33
+ 18.0300 10.1560 23.2990 N 0 0 0 0 0
34
+ 17.8710 11.3790 23.9420 C 0 0 0 0 0
35
+ 17.7190 11.5270 25.1660 O 0 0 0 0 0
36
+ 18.3340 9.6180 21.0330 O 0 0 0 0 0
37
+ 13.5390 8.4290 27.8240 C 0 0 0 0 0
38
+ 14.0010 9.3490 28.8450 C 0 0 0 0 0
39
+ 14.2970 10.6790 28.4880 C 0 0 0 0 0
40
+ 14.1440 11.1080 27.1360 C 0 0 0 0 0
41
+ 13.6790 10.1710 26.1190 C 0 0 0 0 0
42
+ 13.3760 8.8300 26.4710 C 0 0 0 0 0
43
+ 14.7260 11.6960 29.2300 O 0 0 0 0 0
44
+ 14.8470 12.7640 28.3590 C 0 0 0 0 0
45
+ 14.4950 12.4250 27.0710 O 0 0 0 0 0
46
+ 13.7290 2.3970 31.7360 C 0 0 0 0 0
47
+ 14.5570 1.4270 31.0820 C 0 0 0 0 0
48
+ 15.4230 1.8130 30.0800 C 0 0 0 0 0
49
+ 15.4930 3.1690 29.6790 C 0 0 0 0 0
50
+ 14.6670 4.1540 30.2950 C 0 0 0 0 0
51
+ 13.7780 3.7790 31.3220 C 0 0 0 0 0
52
+ 13.1010 1.9350 32.8860 O 0 0 0 0 0
53
+ 14.5910 0.0730 31.3870 O 0 0 0 0 0
54
+ 13.0330 4.8670 31.8280 O 0 0 0 0 0
55
+ 13.6030 5.9800 32.4780 C 0 0 0 0 0
56
+ 14.2230 -0.9430 30.4990 C 0 0 0 0 0
57
+ 14.0770 2.1030 34.0090 C 0 0 0 0 0
58
+ 18.5030 2.5280 34.4360 C 0 0 0 0 0
59
+ 17.8860 1.2940 34.6080 C 0 0 0 0 0
60
+ 16.4830 1.1740 34.4730 C 0 0 0 0 0
61
+ 15.6580 2.2760 34.1650 C 0 0 0 0 0
62
+ 16.3070 3.5460 33.9900 C 0 0 0 0 0
63
+ 17.7210 3.6710 34.1240 C 0 0 0 0 0
64
+ 17.4322 3.9921 26.3361 H 0 0 0 0 0
65
+ 17.1601 2.3113 24.6040 H 0 0 0 0 0
66
+ 15.6539 1.7010 25.4334 H 0 0 0 0 0
67
+ 19.2144 2.4777 26.4511 H 0 0 0 0 0
68
+ 15.9085 -0.2955 26.4250 H 0 0 0 0 0
69
+ 20.5585 0.8698 27.7707 H 0 0 0 0 0
70
+ 17.2821 -1.9117 27.7555 H 0 0 0 0 0
71
+ 19.5996 -1.3190 28.4326 H 0 0 0 0 0
72
+ 14.9077 2.8768 27.4610 H 0 0 0 0 0
73
+ 16.1419 4.7624 24.5028 H 0 0 0 0 0
74
+ 15.7785 5.7376 27.1279 H 0 0 0 0 0
75
+ 14.1486 5.5065 26.6518 H 0 0 0 0 0
76
+ 14.5976 3.0102 24.3870 H 0 0 0 0 0
77
+ 13.5278 6.2127 24.4251 H 0 0 0 0 0
78
+ 14.2867 7.9046 23.9780 H 0 0 0 0 0
79
+ 12.3429 7.0859 26.0307 H 0 0 0 0 0
80
+ 12.2833 8.4012 24.7607 H 0 0 0 0 0
81
+ 16.2456 9.4024 24.7851 H 0 0 0 0 0
82
+ 16.0979 8.2758 23.3632 H 0 0 0 0 0
83
+ 18.4424 8.0741 23.1992 H 0 0 0 0 0
84
+ 18.7158 8.7765 24.7622 H 0 0 0 0 0
85
+ 18.0872 14.7369 19.9064 H 0 0 0 0 0
86
+ 18.3135 12.2204 19.6162 H 0 0 0 0 0
87
+ 17.6221 14.2238 24.2496 H 0 0 0 0 0
88
+ 17.7374 15.7273 22.2242 H 0 0 0 0 0
89
+ 13.3102 7.4003 28.1026 H 0 0 0 0 0
90
+ 14.1178 9.0155 29.8761 H 0 0 0 0 0
91
+ 13.5641 10.5016 25.0867 H 0 0 0 0 0
92
+ 15.8896 13.0820 28.3539 H 0 0 0 0 0
93
+ 14.1783 13.5557 28.6969 H 0 0 0 0 0
94
+ 16.0564 1.0705 29.5947 H 0 0 0 0 0
95
+ 14.7229 5.1938 29.9727 H 0 0 0 0 0
96
+ 14.1396 5.6452 33.3657 H 0 0 0 0 0
97
+ 14.2952 6.4797 31.8003 H 0 0 0 0 0
98
+ 12.8135 6.6729 32.7689 H 0 0 0 0 0
99
+ 13.1818 -0.8082 30.2060 H 0 0 0 0 0
100
+ 14.8592 -0.8992 29.6150 H 0 0 0 0 0
101
+ 14.3422 -1.9106 30.9864 H 0 0 0 0 0
102
+ 13.9973 1.0985 34.4246 H 0 0 0 0 0
103
+ 13.7888 3.1118 34.3045 H 0 0 0 0 0
104
+ 19.5843 2.6176 34.5404 H 0 0 0 0 0
105
+ 18.4855 0.4158 34.8477 H 0 0 0 0 0
106
+ 16.0232 0.1955 34.6119 H 0 0 0 0 0
107
+ 15.7100 4.4262 33.7515 H 0 0 0 0 0
108
+ 18.1998 4.6406 33.9874 H 0 0 0 0 0
109
+ 1 2 1 0 0 0
110
+ 9 1 1 0 0 0
111
+ 1 10 1 0 0 0
112
+ 2 3 1 0 0 0
113
+ 3 4 4 0 0 0
114
+ 3 5 4 0 0 0
115
+ 4 6 4 0 0 0
116
+ 5 7 4 0 0 0
117
+ 6 8 4 0 0 0
118
+ 7 8 4 0 0 0
119
+ 20 9 1 0 0 0
120
+ 10 11 1 0 0 0
121
+ 10 13 1 0 0 0
122
+ 11 12 1 0 0 0
123
+ 12 14 1 0 0 0
124
+ 12 16 1 0 0 0
125
+ 14 15 1 0 0 0
126
+ 15 38 1 0 0 0
127
+ 16 17 1 0 0 0
128
+ 16 18 2 0 0 0
129
+ 17 19 1 0 0 0
130
+ 19 29 1 0 0 0
131
+ 20 21 2 0 0 0
132
+ 45 20 1 0 0 0
133
+ 23 22 4 0 0 0
134
+ 27 22 4 0 0 0
135
+ 24 23 4 0 0 0
136
+ 25 24 4 0 0 0
137
+ 28 24 1 0 0 0
138
+ 25 26 4 0 0 0
139
+ 30 25 1 0 0 0
140
+ 26 27 4 0 0 0
141
+ 29 28 1 0 0 0
142
+ 28 32 2 0 0 0
143
+ 29 30 1 0 0 0
144
+ 30 31 2 0 0 0
145
+ 33 34 4 0 0 0
146
+ 38 33 4 0 0 0
147
+ 34 35 4 0 0 0
148
+ 36 35 4 0 0 0
149
+ 35 39 1 0 0 0
150
+ 37 36 4 0 0 0
151
+ 36 41 1 0 0 0
152
+ 38 37 4 0 0 0
153
+ 40 39 1 0 0 0
154
+ 41 40 1 0 0 0
155
+ 42 43 4 0 0 0
156
+ 42 47 4 0 0 0
157
+ 48 42 1 0 0 0
158
+ 43 44 4 0 0 0
159
+ 43 49 1 0 0 0
160
+ 44 45 4 0 0 0
161
+ 46 45 4 0 0 0
162
+ 47 46 4 0 0 0
163
+ 47 50 1 0 0 0
164
+ 53 48 1 0 0 0
165
+ 49 52 1 0 0 0
166
+ 50 51 1 0 0 0
167
+ 57 53 1 0 0 0
168
+ 55 54 4 0 0 0
169
+ 54 59 4 0 0 0
170
+ 56 55 4 0 0 0
171
+ 56 57 4 0 0 0
172
+ 57 58 4 0 0 0
173
+ 58 59 4 0 0 0
174
+ 1 60 1 0 0 0
175
+ 2 61 1 0 0 0
176
+ 2 62 1 0 0 0
177
+ 4 63 1 0 0 0
178
+ 5 64 1 0 0 0
179
+ 6 65 1 0 0 0
180
+ 7 66 1 0 0 0
181
+ 8 67 1 0 0 0
182
+ 9 68 1 0 0 0
183
+ 10 69 1 0 0 0
184
+ 11 70 1 0 0 0
185
+ 11 71 1 0 0 0
186
+ 13 72 1 0 0 0
187
+ 14 73 1 0 0 0
188
+ 14 74 1 0 0 0
189
+ 15 75 1 0 0 0
190
+ 15 76 1 0 0 0
191
+ 17 77 1 0 0 0
192
+ 17 78 1 0 0 0
193
+ 19 79 1 0 0 0
194
+ 19 80 1 0 0 0
195
+ 22 81 1 0 0 0
196
+ 23 82 1 0 0 0
197
+ 26 83 1 0 0 0
198
+ 27 84 1 0 0 0
199
+ 33 85 1 0 0 0
200
+ 34 86 1 0 0 0
201
+ 37 87 1 0 0 0
202
+ 40 88 1 0 0 0
203
+ 40 89 1 0 0 0
204
+ 44 90 1 0 0 0
205
+ 46 91 1 0 0 0
206
+ 51 92 1 0 0 0
207
+ 51 93 1 0 0 0
208
+ 51 94 1 0 0 0
209
+ 52 95 1 0 0 0
210
+ 52 96 1 0 0 0
211
+ 52 97 1 0 0 0
212
+ 53 98 1 0 0 0
213
+ 53 99 1 0 0 0
214
+ 54100 1 0 0 0
215
+ 55101 1 0 0 0
216
+ 56102 1 0 0 0
217
+ 58103 1 0 0 0
218
+ 59104 1 0 0 0
219
+ M END
220
+ $$$$
1lf3/1lf3_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1lf3/1lf3_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1m2r/1m2r_ligand.mol2 ADDED
@@ -0,0 +1,78 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:50 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1m2r_ligand
7
+ 30 32 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 21.5130 7.6720 21.5810 C.ar 1 MNY 0.1017
14
+ 2 C2 22.0260 7.7570 20.2360 C.ar 1 MNY 0.0684
15
+ 3 C3 23.0010 6.7960 19.7840 C.ar 1 MNY 0.0684
16
+ 4 C4 23.4540 5.7800 20.6920 C.ar 1 MNY 0.1017
17
+ 5 C5 22.9340 5.7210 22.0060 C.ar 1 MNY -0.0297
18
+ 6 C6 21.9770 6.6620 22.4480 C.ar 1 MNY -0.0297
19
+ 7 C13 23.5400 6.8830 18.3890 C.2 1 MNY 0.1476
20
+ 8 C14 23.0600 7.9470 17.4510 C.ar 1 MNY 0.0549
21
+ 9 C15 22.0770 8.9050 17.9020 C.ar 1 MNY 0.0549
22
+ 10 C16 21.5390 8.8170 19.2950 C.2 1 MNY 0.1476
23
+ 11 C22 21.6190 9.9200 16.9970 C.ar 1 MNY 0.0482
24
+ 12 C23 22.1450 9.9810 15.6890 C.ar 1 MNY -0.0431
25
+ 13 C24 23.1090 9.0530 15.2480 C.ar 1 MNY -0.0431
26
+ 14 C25 23.5750 8.0420 16.1080 C.ar 1 MNY 0.0482
27
+ 15 O16 20.6980 9.6380 19.6810 O.2 1 MNY -0.3783
28
+ 16 O13 24.3850 6.0580 17.9990 O.2 1 MNY -0.3783
29
+ 17 O1 20.5630 8.5850 22.0650 O.3 1 MNY -0.3332
30
+ 18 N22 20.6610 10.8750 17.3780 N.pl3 1 MNY -0.3379
31
+ 19 N25 24.5640 7.1190 15.6050 N.pl3 1 MNY -0.3379
32
+ 20 O4 24.4300 4.7990 20.2930 O.3 1 MNY -0.3332
33
+ 21 H1 23.2737 4.9447 22.6820 H 1 MNY 0.0571
34
+ 22 H2 21.5967 6.6068 23.4616 H 1 MNY 0.0571
35
+ 23 H3 21.8016 10.7549 15.0121 H 1 MNY 0.0543
36
+ 24 H4 23.4950 9.1186 14.2372 H 1 MNY 0.0543
37
+ 25 H5 20.3428 9.2045 21.3793 H 1 MNY 0.2477
38
+ 26 H6 20.2610 10.8530 18.3269 H 1 MNY 0.1712
39
+ 27 H7 20.3589 11.5969 16.7083 H 1 MNY 0.1712
40
+ 28 H8 24.9238 6.3685 16.2118 H 1 MNY 0.1712
41
+ 29 H9 24.9100 7.2108 14.6392 H 1 MNY 0.1712
42
+ 30 H10 24.6884 4.9589 19.3929 H 1 MNY 0.2477
43
+ @<TRIPOS>BOND
44
+ 1 1 2 ar
45
+ 2 1 6 ar
46
+ 3 1 17 1
47
+ 4 2 3 ar
48
+ 5 2 10 1
49
+ 6 3 4 ar
50
+ 7 3 7 1
51
+ 8 4 5 ar
52
+ 9 4 20 1
53
+ 10 5 6 ar
54
+ 11 7 8 1
55
+ 12 7 16 2
56
+ 13 8 9 ar
57
+ 14 8 14 ar
58
+ 15 9 10 1
59
+ 16 9 11 ar
60
+ 17 10 15 2
61
+ 18 11 12 ar
62
+ 19 11 18 1
63
+ 20 12 13 ar
64
+ 21 13 14 ar
65
+ 22 14 19 1
66
+ 23 5 21 1
67
+ 24 6 22 1
68
+ 25 12 23 1
69
+ 26 13 24 1
70
+ 27 17 25 1
71
+ 28 18 26 1
72
+ 29 18 27 1
73
+ 30 19 28 1
74
+ 31 19 29 1
75
+ 32 20 30 1
76
+ @<TRIPOS>SUBSTRUCTURE
77
+ 1 MNY 1
78
+
1m2r/1m2r_ligand.sdf ADDED
@@ -0,0 +1,68 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1m2r_ligand
2
+ -I-interpret-
3
+
4
+ 30 32 0 0 0 0 0 0 0 0999 V2000
5
+ 21.5130 7.6720 21.5810 C 0 0 0 0 0
6
+ 22.0260 7.7570 20.2360 C 0 0 0 0 0
7
+ 23.0010 6.7960 19.7840 C 0 0 0 0 0
8
+ 23.4540 5.7800 20.6920 C 0 0 0 0 0
9
+ 22.9340 5.7210 22.0060 C 0 0 0 0 0
10
+ 21.9770 6.6620 22.4480 C 0 0 0 0 0
11
+ 23.5400 6.8830 18.3890 C 0 0 0 0 0
12
+ 23.0600 7.9470 17.4510 C 0 0 0 0 0
13
+ 22.0770 8.9050 17.9020 C 0 0 0 0 0
14
+ 21.5390 8.8170 19.2950 C 0 0 0 0 0
15
+ 21.6190 9.9200 16.9970 C 0 0 0 0 0
16
+ 22.1450 9.9810 15.6890 C 0 0 0 0 0
17
+ 23.1090 9.0530 15.2480 C 0 0 0 0 0
18
+ 23.5750 8.0420 16.1080 C 0 0 0 0 0
19
+ 20.6980 9.6380 19.6810 O 0 0 0 0 0
20
+ 24.3850 6.0580 17.9990 O 0 0 0 0 0
21
+ 20.5630 8.5850 22.0650 O 0 0 0 0 0
22
+ 20.6610 10.8750 17.3780 N 0 0 0 0 0
23
+ 24.5640 7.1190 15.6050 N 0 0 0 0 0
24
+ 24.4300 4.7990 20.2930 O 0 0 0 0 0
25
+ 23.2755 4.9404 22.6858 H 0 0 0 0 0
26
+ 21.5946 6.6065 23.4672 H 0 0 0 0 0
27
+ 21.7997 10.7592 15.0084 H 0 0 0 0 0
28
+ 23.4971 9.1190 14.2316 H 0 0 0 0 0
29
+ 20.3460 8.3674 22.9745 H 0 0 0 0 0
30
+ 20.2715 10.8587 18.3206 H 0 0 0 0 0
31
+ 20.3552 11.5844 16.7120 H 0 0 0 0 0
32
+ 24.9177 6.3737 16.2048 H 0 0 0 0 0
33
+ 24.9092 7.2120 14.6497 H 0 0 0 0 0
34
+ 24.6065 4.2075 21.0282 H 0 0 0 0 0
35
+ 1 2 4 0 0 0
36
+ 1 6 4 0 0 0
37
+ 1 17 1 0 0 0
38
+ 2 3 4 0 0 0
39
+ 2 10 1 0 0 0
40
+ 3 4 4 0 0 0
41
+ 3 7 1 0 0 0
42
+ 4 5 4 0 0 0
43
+ 4 20 1 0 0 0
44
+ 5 6 4 0 0 0
45
+ 7 8 1 0 0 0
46
+ 7 16 2 0 0 0
47
+ 8 9 4 0 0 0
48
+ 8 14 4 0 0 0
49
+ 9 10 1 0 0 0
50
+ 9 11 4 0 0 0
51
+ 10 15 2 0 0 0
52
+ 11 12 4 0 0 0
53
+ 11 18 1 0 0 0
54
+ 12 13 4 0 0 0
55
+ 13 14 4 0 0 0
56
+ 14 19 1 0 0 0
57
+ 5 21 1 0 0 0
58
+ 6 22 1 0 0 0
59
+ 12 23 1 0 0 0
60
+ 13 24 1 0 0 0
61
+ 17 25 1 0 0 0
62
+ 18 26 1 0 0 0
63
+ 18 27 1 0 0 0
64
+ 19 28 1 0 0 0
65
+ 19 29 1 0 0 0
66
+ 20 30 1 0 0 0
67
+ M END
68
+ $$$$
1m2r/1m2r_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1m2r/1m2r_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1mui/1mui_ligand.mol2 ADDED
@@ -0,0 +1,207 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:49 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1mui_ligand
7
+ 94 97 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 -12.8260 12.8350 34.8630 C.3 1 AB1 0.0330
14
+ 2 C2 -10.6950 13.4560 33.6930 C.3 1 AB1 0.0388
15
+ 3 N1 -11.3120 14.7950 33.3690 N.am 1 AB1 -0.2377
16
+ 4 C3 -12.6020 15.1110 33.7730 C.2 1 AB1 0.2622
17
+ 5 N2 -13.3030 14.1780 34.4780 N.am 1 AB1 -0.2728
18
+ 6 C4 -6.2280 18.1490 27.5220 C.ar 1 AB1 -0.0408
19
+ 7 C5 -5.5330 18.8920 26.5370 C.ar 1 AB1 -0.0603
20
+ 8 C6 -4.2180 18.5350 26.1490 C.ar 1 AB1 -0.0686
21
+ 9 C7 -3.5830 17.4290 26.7450 C.ar 1 AB1 -0.0687
22
+ 10 C8 -4.2660 16.6810 27.7290 C.ar 1 AB1 -0.0686
23
+ 11 C9 -5.5790 17.0370 28.1160 C.ar 1 AB1 -0.0603
24
+ 12 O1 -13.1160 16.1860 33.5160 O.2 1 AB1 -0.4005
25
+ 13 C10 -10.5260 15.8120 32.5870 C.3 1 AB1 0.1362
26
+ 14 C11 -10.3560 15.3130 31.1260 C.2 1 AB1 0.2023
27
+ 15 N3 -11.2180 15.9240 30.2550 N.am 1 AB1 -0.2800
28
+ 16 C12 -11.2830 15.6520 28.8020 C.3 1 AB1 0.0540
29
+ 17 C13 -9.1410 16.1410 33.2720 C.3 1 AB1 -0.0063
30
+ 18 C14 -8.3090 17.1860 32.5040 C.3 1 AB1 -0.0584
31
+ 19 C15 -9.3490 16.6480 34.7180 C.3 1 AB1 -0.0584
32
+ 20 O2 -9.5230 14.4560 30.8260 O.2 1 AB1 -0.3945
33
+ 21 C16 -12.7040 11.1390 29.1350 C.ar 1 AB1 -0.0686
34
+ 22 C17 -13.3650 11.1000 30.3860 C.ar 1 AB1 -0.0687
35
+ 23 C18 -13.7730 12.3060 31.0020 C.ar 1 AB1 -0.0686
36
+ 24 C19 -13.5190 13.5420 30.3650 C.ar 1 AB1 -0.0603
37
+ 25 C20 -12.8550 13.5900 29.1090 C.ar 1 AB1 -0.0408
38
+ 26 C21 -12.4510 12.3790 28.5010 C.ar 1 AB1 -0.0603
39
+ 27 C22 -12.5910 14.9100 28.4420 C.3 1 AB1 0.0040
40
+ 28 C23 -11.2870 16.9600 27.9810 C.3 1 AB1 0.0004
41
+ 29 C24 -10.1160 17.9510 28.1120 C.3 1 AB1 0.0821
42
+ 30 C25 -8.7120 17.4430 27.6950 C.3 1 AB1 0.0774
43
+ 31 N4 -8.7530 17.0970 26.2550 N.am 1 AB1 -0.2772
44
+ 32 C26 -8.2660 15.9270 25.7320 C.2 1 AB1 0.2068
45
+ 33 C27 -8.3990 15.8070 24.2010 C.3 1 AB1 0.1556
46
+ 34 O3 -8.7210 17.0700 23.5900 O.3 1 AB1 -0.3054
47
+ 35 C28 -8.2970 17.1830 22.2520 C.ar 1 AB1 0.0966
48
+ 36 O4 -10.4330 19.0340 27.2710 O.3 1 AB1 -0.3893
49
+ 37 C29 -7.6370 18.5480 27.9160 C.3 1 AB1 0.0064
50
+ 38 O5 -7.7420 15.0210 26.3890 O.2 1 AB1 -0.3941
51
+ 39 C30 -9.0670 16.6400 21.1650 C.ar 1 AB1 -0.0230
52
+ 40 C31 -8.5870 16.7880 19.8360 C.ar 1 AB1 -0.0759
53
+ 41 C32 -7.3740 17.4590 19.5740 C.ar 1 AB1 -0.0862
54
+ 42 C33 -6.6140 17.9970 20.6320 C.ar 1 AB1 -0.0759
55
+ 43 C34 -7.0610 17.8680 21.9690 C.ar 1 AB1 -0.0230
56
+ 44 C35 -6.2340 18.4510 23.0640 C.3 1 AB1 -0.0348
57
+ 45 C36 -10.3740 15.9150 21.3830 C.3 1 AB1 -0.0348
58
+ 46 C37 -11.2960 12.7740 34.9400 C.3 1 AB1 -0.0125
59
+ 47 H1 -13.1741 12.1060 34.1164 H 1 AB1 0.0517
60
+ 48 H2 -13.2424 12.5782 35.8482 H 1 AB1 0.0517
61
+ 49 H3 -9.6185 13.6034 33.8643 H 1 AB1 0.0522
62
+ 50 H4 -10.8411 12.7897 32.8300 H 1 AB1 0.0522
63
+ 51 H5 -14.2290 14.4273 34.7615 H 1 AB1 0.1845
64
+ 52 H6 -6.0138 19.7458 26.0734 H 1 AB1 0.0557
65
+ 53 H7 -3.7005 19.1139 25.3926 H 1 AB1 0.0599
66
+ 54 H8 -2.5768 17.1534 26.4507 H 1 AB1 0.0559
67
+ 55 H9 -3.7809 15.8286 28.1907 H 1 AB1 0.0599
68
+ 56 H10 -6.0931 16.4553 28.8725 H 1 AB1 0.0557
69
+ 57 H11 -11.1090 16.7444 32.5604 H 1 AB1 0.0802
70
+ 58 H12 -11.8496 16.6036 30.6281 H 1 AB1 0.1856
71
+ 59 H13 -10.4155 15.0386 28.5170 H 1 AB1 0.0579
72
+ 60 H14 -8.5609 15.2072 33.3100 H 1 AB1 0.0342
73
+ 61 H15 -7.3630 17.3645 33.0362 H 1 AB1 0.0234
74
+ 62 H16 -8.8746 18.1270 32.4360 H 1 AB1 0.0234
75
+ 63 H17 -8.0953 16.8126 31.4916 H 1 AB1 0.0234
76
+ 64 H18 -9.9421 15.9133 35.2823 H 1 AB1 0.0234
77
+ 65 H19 -9.8816 17.6102 34.6962 H 1 AB1 0.0234
78
+ 66 H20 -8.3713 16.7810 35.2041 H 1 AB1 0.0234
79
+ 67 H21 -12.3904 10.2160 28.6608 H 1 AB1 0.0599
80
+ 68 H22 -13.5578 10.1494 30.8701 H 1 AB1 0.0559
81
+ 69 H23 -14.2792 12.2825 31.9602 H 1 AB1 0.0599
82
+ 70 H24 -13.8342 14.4641 30.8398 H 1 AB1 0.0557
83
+ 71 H25 -11.9442 12.4004 27.5430 H 1 AB1 0.0557
84
+ 72 H26 -12.5791 14.7322 27.3565 H 1 AB1 0.0448
85
+ 73 H27 -13.4273 15.5782 28.6950 H 1 AB1 0.0448
86
+ 74 H28 -12.1997 17.5074 28.2590 H 1 AB1 0.0315
87
+ 75 H29 -11.3416 16.6704 26.9212 H 1 AB1 0.0315
88
+ 76 H30 -10.0608 18.2838 29.1590 H 1 AB1 0.0619
89
+ 77 H31 -8.4507 16.5539 28.2876 H 1 AB1 0.0604
90
+ 78 H32 -9.1613 17.7580 25.6254 H 1 AB1 0.1857
91
+ 79 H33 -9.1965 15.0859 23.9686 H 1 AB1 0.0853
92
+ 80 H34 -7.4457 15.4451 23.7884 H 1 AB1 0.0853
93
+ 81 H35 -11.2911 19.3709 27.5003 H 1 AB1 0.2099
94
+ 82 H36 -7.9229 19.4280 27.3212 H 1 AB1 0.0449
95
+ 83 H37 -7.6323 18.8128 28.9836 H 1 AB1 0.0449
96
+ 84 H38 -9.1608 16.3797 19.0119 H 1 AB1 0.0471
97
+ 85 H39 -7.0245 17.5614 18.5530 H 1 AB1 0.0489
98
+ 86 H40 -5.6835 18.5116 20.4211 H 1 AB1 0.0471
99
+ 87 H41 -6.7218 18.2628 24.0318 H 1 AB1 0.0366
100
+ 88 H42 -6.1325 19.5353 22.9093 H 1 AB1 0.0366
101
+ 89 H43 -5.2376 17.9850 23.0589 H 1 AB1 0.0366
102
+ 90 H44 -10.6025 15.8865 22.4586 H 1 AB1 0.0366
103
+ 91 H45 -10.2921 14.8878 20.9982 H 1 AB1 0.0366
104
+ 92 H46 -11.1793 16.4428 20.8510 H 1 AB1 0.0366
105
+ 93 H47 -10.9715 11.7236 34.9766 H 1 AB1 0.0304
106
+ 94 H48 -10.9525 13.2957 35.8455 H 1 AB1 0.0304
107
+ @<TRIPOS>BOND
108
+ 1 5 1 1
109
+ 2 46 1 1
110
+ 3 3 2 1
111
+ 4 2 46 1
112
+ 5 3 4 am
113
+ 6 13 3 1
114
+ 7 4 5 am
115
+ 8 4 12 2
116
+ 9 6 7 ar
117
+ 10 6 11 ar
118
+ 11 37 6 1
119
+ 12 7 8 ar
120
+ 13 8 9 ar
121
+ 14 10 9 ar
122
+ 15 11 10 ar
123
+ 16 14 13 1
124
+ 17 13 17 1
125
+ 18 15 14 am
126
+ 19 14 20 2
127
+ 20 16 15 1
128
+ 21 16 27 1
129
+ 22 28 16 1
130
+ 23 17 18 1
131
+ 24 17 19 1
132
+ 25 21 22 ar
133
+ 26 26 21 ar
134
+ 27 23 22 ar
135
+ 28 24 23 ar
136
+ 29 25 24 ar
137
+ 30 25 26 ar
138
+ 31 27 25 1
139
+ 32 29 28 1
140
+ 33 30 29 1
141
+ 34 29 36 1
142
+ 35 30 31 1
143
+ 36 30 37 1
144
+ 37 31 32 am
145
+ 38 32 33 1
146
+ 39 32 38 2
147
+ 40 33 34 1
148
+ 41 34 35 1
149
+ 42 35 39 ar
150
+ 43 35 43 ar
151
+ 44 39 40 ar
152
+ 45 39 45 1
153
+ 46 40 41 ar
154
+ 47 41 42 ar
155
+ 48 42 43 ar
156
+ 49 43 44 1
157
+ 50 1 47 1
158
+ 51 1 48 1
159
+ 52 2 49 1
160
+ 53 2 50 1
161
+ 54 5 51 1
162
+ 55 7 52 1
163
+ 56 8 53 1
164
+ 57 9 54 1
165
+ 58 10 55 1
166
+ 59 11 56 1
167
+ 60 13 57 1
168
+ 61 15 58 1
169
+ 62 16 59 1
170
+ 63 17 60 1
171
+ 64 18 61 1
172
+ 65 18 62 1
173
+ 66 18 63 1
174
+ 67 19 64 1
175
+ 68 19 65 1
176
+ 69 19 66 1
177
+ 70 21 67 1
178
+ 71 22 68 1
179
+ 72 23 69 1
180
+ 73 24 70 1
181
+ 74 26 71 1
182
+ 75 27 72 1
183
+ 76 27 73 1
184
+ 77 28 74 1
185
+ 78 28 75 1
186
+ 79 29 76 1
187
+ 80 30 77 1
188
+ 81 31 78 1
189
+ 82 33 79 1
190
+ 83 33 80 1
191
+ 84 36 81 1
192
+ 85 37 82 1
193
+ 86 37 83 1
194
+ 87 40 84 1
195
+ 88 41 85 1
196
+ 89 42 86 1
197
+ 90 44 87 1
198
+ 91 44 88 1
199
+ 92 44 89 1
200
+ 93 45 90 1
201
+ 94 45 91 1
202
+ 95 45 92 1
203
+ 96 46 93 1
204
+ 97 46 94 1
205
+ @<TRIPOS>SUBSTRUCTURE
206
+ 1 AB1 1
207
+
1mui/1mui_ligand.sdf ADDED
@@ -0,0 +1,197 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1mui_ligand
2
+ -I-interpret-
3
+
4
+ 94 97 0 0 0 0 0 0 0 0999 V2000
5
+ -12.8260 12.8350 34.8630 C 0 0 0 0 0
6
+ -10.6950 13.4560 33.6930 C 0 0 0 0 0
7
+ -11.3120 14.7950 33.3690 N 0 0 0 0 0
8
+ -12.6020 15.1110 33.7730 C 0 0 0 0 0
9
+ -13.3030 14.1780 34.4780 N 0 0 0 0 0
10
+ -6.2280 18.1490 27.5220 C 0 0 0 0 0
11
+ -5.5330 18.8920 26.5370 C 0 0 0 0 0
12
+ -4.2180 18.5350 26.1490 C 0 0 0 0 0
13
+ -3.5830 17.4290 26.7450 C 0 0 0 0 0
14
+ -4.2660 16.6810 27.7290 C 0 0 0 0 0
15
+ -5.5790 17.0370 28.1160 C 0 0 0 0 0
16
+ -13.1160 16.1860 33.5160 O 0 0 0 0 0
17
+ -10.5260 15.8120 32.5870 C 0 0 0 0 0
18
+ -10.3560 15.3130 31.1260 C 0 0 0 0 0
19
+ -11.2180 15.9240 30.2550 N 0 0 0 0 0
20
+ -11.2830 15.6520 28.8020 C 0 0 0 0 0
21
+ -9.1410 16.1410 33.2720 C 0 0 0 0 0
22
+ -8.3090 17.1860 32.5040 C 0 0 0 0 0
23
+ -9.3490 16.6480 34.7180 C 0 0 0 0 0
24
+ -9.5230 14.4560 30.8260 O 0 0 0 0 0
25
+ -12.7040 11.1390 29.1350 C 0 0 0 0 0
26
+ -13.3650 11.1000 30.3860 C 0 0 0 0 0
27
+ -13.7730 12.3060 31.0020 C 0 0 0 0 0
28
+ -13.5190 13.5420 30.3650 C 0 0 0 0 0
29
+ -12.8550 13.5900 29.1090 C 0 0 0 0 0
30
+ -12.4510 12.3790 28.5010 C 0 0 0 0 0
31
+ -12.5910 14.9100 28.4420 C 0 0 0 0 0
32
+ -11.2870 16.9600 27.9810 C 0 0 0 0 0
33
+ -10.1160 17.9510 28.1120 C 0 0 0 0 0
34
+ -8.7120 17.4430 27.6950 C 0 0 0 0 0
35
+ -8.7530 17.0970 26.2550 N 0 0 0 0 0
36
+ -8.2660 15.9270 25.7320 C 0 0 0 0 0
37
+ -8.3990 15.8070 24.2010 C 0 0 0 0 0
38
+ -8.7210 17.0700 23.5900 O 0 0 0 0 0
39
+ -8.2970 17.1830 22.2520 C 0 0 0 0 0
40
+ -10.4330 19.0340 27.2710 O 0 0 0 0 0
41
+ -7.6370 18.5480 27.9160 C 0 0 0 0 0
42
+ -7.7420 15.0210 26.3890 O 0 0 0 0 0
43
+ -9.0670 16.6400 21.1650 C 0 0 0 0 0
44
+ -8.5870 16.7880 19.8360 C 0 0 0 0 0
45
+ -7.3740 17.4590 19.5740 C 0 0 0 0 0
46
+ -6.6140 17.9970 20.6320 C 0 0 0 0 0
47
+ -7.0610 17.8680 21.9690 C 0 0 0 0 0
48
+ -6.2340 18.4510 23.0640 C 0 0 0 0 0
49
+ -10.3740 15.9150 21.3830 C 0 0 0 0 0
50
+ -11.2960 12.7740 34.9400 C 0 0 0 0 0
51
+ -13.1594 12.1236 34.1075 H 0 0 0 0 0
52
+ -13.2281 12.5982 35.8480 H 0 0 0 0 0
53
+ -9.6379 13.6274 33.8958 H 0 0 0 0 0
54
+ -10.8821 12.7994 32.8433 H 0 0 0 0 0
55
+ -14.2475 14.4323 34.7671 H 0 0 0 0 0
56
+ -6.0165 19.7505 26.0708 H 0 0 0 0 0
57
+ -3.6976 19.1171 25.3885 H 0 0 0 0 0
58
+ -2.5712 17.1519 26.4490 H 0 0 0 0 0
59
+ -3.7782 15.8239 28.1932 H 0 0 0 0 0
60
+ -6.0960 16.4520 28.8767 H 0 0 0 0 0
61
+ -11.0783 16.7516 32.5718 H 0 0 0 0 0
62
+ -11.8623 16.6172 30.6356 H 0 0 0 0 0
63
+ -10.4052 15.0509 28.5647 H 0 0 0 0 0
64
+ -8.5867 15.2025 33.2684 H 0 0 0 0 0
65
+ -8.0980 16.8148 31.5011 H 0 0 0 0 0
66
+ -8.8705 18.1178 32.4372 H 0 0 0 0 0
67
+ -7.3720 17.3620 33.0323 H 0 0 0 0 0
68
+ -9.9564 17.5529 34.7005 H 0 0 0 0 0
69
+ -9.8562 15.8797 35.3016 H 0 0 0 0 0
70
+ -8.3806 16.8675 35.1675 H 0 0 0 0 0
71
+ -12.3887 10.2109 28.6582 H 0 0 0 0 0
72
+ -13.5588 10.1442 30.8728 H 0 0 0 0 0
73
+ -14.2820 12.2824 31.9655 H 0 0 0 0 0
74
+ -13.8360 14.4692 30.8425 H 0 0 0 0 0
75
+ -11.9414 12.4005 27.5377 H 0 0 0 0 0
76
+ -12.5154 14.6877 27.3776 H 0 0 0 0 0
77
+ -13.3971 15.5670 28.7687 H 0 0 0 0 0
78
+ -12.1535 17.5104 28.3474 H 0 0 0 0 0
79
+ -11.2523 16.6312 26.9423 H 0 0 0 0 0
80
+ -10.0265 18.1764 29.1747 H 0 0 0 0 0
81
+ -8.4496 16.5755 28.3006 H 0 0 0 0 0
82
+ -9.1694 17.7712 25.6128 H 0 0 0 0 0
83
+ -9.2042 15.1059 23.9816 H 0 0 0 0 0
84
+ -7.4440 15.4669 23.8004 H 0 0 0 0 0
85
+ -9.7310 19.6874 27.3142 H 0 0 0 0 0
86
+ -7.9157 19.3924 27.2856 H 0 0 0 0 0
87
+ -7.6187 18.7638 28.9843 H 0 0 0 0 0
88
+ -9.1639 16.3774 19.0073 H 0 0 0 0 0
89
+ -7.0225 17.5620 18.5474 H 0 0 0 0 0
90
+ -5.6784 18.5144 20.4199 H 0 0 0 0 0
91
+ -6.8191 19.1973 23.6015 H 0 0 0 0 0
92
+ -5.9329 17.6599 23.7507 H 0 0 0 0 0
93
+ -5.3476 18.9206 22.6375 H 0 0 0 0 0
94
+ -10.2037 15.0439 22.0156 H 0 0 0 0 0
95
+ -11.0832 16.5853 21.8687 H 0 0 0 0 0
96
+ -10.7750 15.5945 20.4215 H 0 0 0 0 0
97
+ -10.9738 11.7334 34.9777 H 0 0 0 0 0
98
+ -10.9550 13.2895 35.8378 H 0 0 0 0 0
99
+ 5 1 1 0 0 0
100
+ 46 1 1 0 0 0
101
+ 3 2 1 0 0 0
102
+ 2 46 1 0 0 0
103
+ 3 4 1 0 0 0
104
+ 13 3 1 0 0 0
105
+ 4 5 1 0 0 0
106
+ 4 12 2 0 0 0
107
+ 6 7 4 0 0 0
108
+ 6 11 4 0 0 0
109
+ 37 6 1 0 0 0
110
+ 7 8 4 0 0 0
111
+ 8 9 4 0 0 0
112
+ 10 9 4 0 0 0
113
+ 11 10 4 0 0 0
114
+ 14 13 1 0 0 0
115
+ 13 17 1 0 0 0
116
+ 15 14 1 0 0 0
117
+ 14 20 2 0 0 0
118
+ 16 15 1 0 0 0
119
+ 16 27 1 0 0 0
120
+ 28 16 1 0 0 0
121
+ 17 18 1 0 0 0
122
+ 17 19 1 0 0 0
123
+ 21 22 4 0 0 0
124
+ 26 21 4 0 0 0
125
+ 23 22 4 0 0 0
126
+ 24 23 4 0 0 0
127
+ 25 24 4 0 0 0
128
+ 25 26 4 0 0 0
129
+ 27 25 1 0 0 0
130
+ 29 28 1 0 0 0
131
+ 30 29 1 0 0 0
132
+ 29 36 1 0 0 0
133
+ 30 31 1 0 0 0
134
+ 30 37 1 0 0 0
135
+ 31 32 1 0 0 0
136
+ 32 33 1 0 0 0
137
+ 32 38 2 0 0 0
138
+ 33 34 1 0 0 0
139
+ 34 35 1 0 0 0
140
+ 35 39 4 0 0 0
141
+ 35 43 4 0 0 0
142
+ 39 40 4 0 0 0
143
+ 39 45 1 0 0 0
144
+ 40 41 4 0 0 0
145
+ 41 42 4 0 0 0
146
+ 42 43 4 0 0 0
147
+ 43 44 1 0 0 0
148
+ 1 47 1 0 0 0
149
+ 1 48 1 0 0 0
150
+ 2 49 1 0 0 0
151
+ 2 50 1 0 0 0
152
+ 5 51 1 0 0 0
153
+ 7 52 1 0 0 0
154
+ 8 53 1 0 0 0
155
+ 9 54 1 0 0 0
156
+ 10 55 1 0 0 0
157
+ 11 56 1 0 0 0
158
+ 13 57 1 0 0 0
159
+ 15 58 1 0 0 0
160
+ 16 59 1 0 0 0
161
+ 17 60 1 0 0 0
162
+ 18 61 1 0 0 0
163
+ 18 62 1 0 0 0
164
+ 18 63 1 0 0 0
165
+ 19 64 1 0 0 0
166
+ 19 65 1 0 0 0
167
+ 19 66 1 0 0 0
168
+ 21 67 1 0 0 0
169
+ 22 68 1 0 0 0
170
+ 23 69 1 0 0 0
171
+ 24 70 1 0 0 0
172
+ 26 71 1 0 0 0
173
+ 27 72 1 0 0 0
174
+ 27 73 1 0 0 0
175
+ 28 74 1 0 0 0
176
+ 28 75 1 0 0 0
177
+ 29 76 1 0 0 0
178
+ 30 77 1 0 0 0
179
+ 31 78 1 0 0 0
180
+ 33 79 1 0 0 0
181
+ 33 80 1 0 0 0
182
+ 36 81 1 0 0 0
183
+ 37 82 1 0 0 0
184
+ 37 83 1 0 0 0
185
+ 40 84 1 0 0 0
186
+ 41 85 1 0 0 0
187
+ 42 86 1 0 0 0
188
+ 44 87 1 0 0 0
189
+ 44 88 1 0 0 0
190
+ 44 89 1 0 0 0
191
+ 45 90 1 0 0 0
192
+ 45 91 1 0 0 0
193
+ 45 92 1 0 0 0
194
+ 46 93 1 0 0 0
195
+ 46 94 1 0 0 0
196
+ M END
197
+ $$$$
1mui/1mui_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1mui/1mui_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1o2g/1o2g_ligand.mol2 ADDED
@@ -0,0 +1,105 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:50 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1o2g_ligand
7
+ 43 46 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 11.5100 -11.6470 22.5770 C.ar 1 696 0.0081
14
+ 2 C2 11.9960 -10.3580 22.1890 C.ar 1 696 -0.0716
15
+ 3 C3 12.8590 -10.2060 21.1080 C.ar 1 696 -0.0437
16
+ 4 C4 13.2380 -11.3410 20.4050 C.ar 1 696 0.0625
17
+ 5 C5 12.7680 -12.5750 20.7860 C.ar 1 696 -0.0269
18
+ 6 C6 11.9060 -12.7540 21.8260 C.ar 1 696 -0.0699
19
+ 7 C7 10.6970 -11.7620 23.7050 C.cat 1 696 0.2284
20
+ 8 N1 9.9910 -12.8580 23.9020 N.pl3 1 696 -0.2733
21
+ 9 N2 10.5960 -10.7460 24.5320 N.pl3 1 696 -0.2733
22
+ 10 N3 13.9860 -11.4730 19.3660 N.pl3 1 696 -0.2762
23
+ 11 CN4 13.1510 -13.6000 19.8200 C.2 1 696 -0.0577
24
+ 12 C8 13.9760 -12.7630 19.0070 C.2 1 696 0.0606
25
+ 13 C1' 14.8490 -13.3090 18.0820 C.ar 1 696 0.0381
26
+ 14 C2' 14.8170 -14.7040 17.8360 C.ar 1 696 -0.0591
27
+ 15 C3' 15.6500 -15.2640 16.8830 C.ar 1 696 -0.0712
28
+ 16 C4' 16.5440 -14.4630 16.1910 C.ar 1 696 -0.0615
29
+ 17 C5' 16.6460 -13.0830 16.4510 C.ar 1 696 0.0146
30
+ 18 C6' 15.7820 -12.5170 17.4160 C.ar 1 696 0.1121
31
+ 19 O6' 15.7850 -11.1630 17.6660 O.3 1 696 -0.3267
32
+ 20 C1'' 17.6360 -12.3600 15.7350 C.ar 1 696 -0.0215
33
+ 21 C2'' 17.3410 -11.2050 15.0030 C.ar 1 696 -0.0570
34
+ 22 C3'' 18.3400 -10.5460 14.2720 C.ar 1 696 -0.0632
35
+ 23 C4'' 19.6550 -11.0370 14.2590 C.ar 1 696 -0.0635
36
+ 24 C5'' 19.9650 -12.1780 14.9970 C.ar 1 696 -0.0632
37
+ 25 C6'' 18.9680 -12.8340 15.7260 C.ar 1 696 -0.0570
38
+ 26 H1 11.6857 -9.4828 22.7483 H 1 696 0.0528
39
+ 27 H2 13.2257 -9.2267 20.8225 H 1 696 0.0539
40
+ 28 H3 11.5331 -13.7430 22.0665 H 1 696 0.0531
41
+ 29 H4 9.3913 -12.9415 24.7352 H 1 696 0.3180
42
+ 30 H5 10.0392 -13.6307 23.2227 H 1 696 0.3180
43
+ 31 H6 11.1511 -9.8935 24.3707 H 1 696 0.3180
44
+ 32 H7 9.9617 -10.8020 25.3416 H 1 696 0.3180
45
+ 33 H8 14.5025 -10.7178 18.8929 H 1 696 0.2230
46
+ 34 H9 12.8930 -14.6553 19.7439 H 1 696 0.0294
47
+ 35 H10 14.1372 -15.3354 18.3966 H 1 696 0.0593
48
+ 36 H11 15.6030 -16.3275 16.6784 H 1 696 0.0530
49
+ 37 H12 17.1785 -14.9083 15.4332 H 1 696 0.0593
50
+ 38 H13 15.1449 -10.9650 18.3396 H 1 696 0.2521
51
+ 39 H14 16.3295 -10.8153 15.0008 H 1 696 0.0606
52
+ 40 H15 18.0948 -9.6504 13.7126 H 1 696 0.0613
53
+ 41 H16 20.4216 -10.5339 13.6809 H 1 696 0.0603
54
+ 42 H17 20.9804 -12.5575 15.0059 H 1 696 0.0613
55
+ 43 H18 19.2210 -13.7217 16.2943 H 1 696 0.0606
56
+ @<TRIPOS>BOND
57
+ 1 1 2 ar
58
+ 2 1 6 ar
59
+ 3 1 7 1
60
+ 4 2 3 ar
61
+ 5 2 26 1
62
+ 6 3 4 ar
63
+ 7 3 27 1
64
+ 8 4 5 ar
65
+ 9 4 10 1
66
+ 10 5 6 ar
67
+ 11 5 11 1
68
+ 12 6 28 1
69
+ 13 7 8 ar
70
+ 14 7 9 ar
71
+ 15 8 29 1
72
+ 16 8 30 1
73
+ 17 9 31 1
74
+ 18 9 32 1
75
+ 19 10 12 1
76
+ 20 10 33 1
77
+ 21 11 12 2
78
+ 22 11 34 1
79
+ 23 12 13 1
80
+ 24 13 14 ar
81
+ 25 13 18 ar
82
+ 26 14 15 ar
83
+ 27 14 35 1
84
+ 28 15 16 ar
85
+ 29 15 36 1
86
+ 30 16 17 ar
87
+ 31 16 37 1
88
+ 32 17 18 ar
89
+ 33 17 20 1
90
+ 34 18 19 1
91
+ 35 20 21 ar
92
+ 36 20 25 ar
93
+ 37 21 22 ar
94
+ 38 19 38 1
95
+ 39 22 23 ar
96
+ 40 21 39 1
97
+ 41 23 24 ar
98
+ 42 22 40 1
99
+ 43 24 25 ar
100
+ 44 23 41 1
101
+ 45 24 42 1
102
+ 46 25 43 1
103
+ @<TRIPOS>SUBSTRUCTURE
104
+ 1 696 1
105
+
1o2g/1o2g_ligand.sdf ADDED
@@ -0,0 +1,91 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1o2g_ligand
2
+ -I-interpret-
3
+
4
+ 41 44 0 0 0 0 0 0 0 0999 V2000
5
+ 11.5100 -11.6470 22.5770 C 0 0 0 0 0
6
+ 11.9960 -10.3580 22.1890 C 0 0 0 0 0
7
+ 12.8590 -10.2060 21.1080 C 0 0 0 0 0
8
+ 13.2380 -11.3410 20.4050 C 0 0 0 0 0
9
+ 12.7680 -12.5750 20.7860 C 0 0 0 0 0
10
+ 11.9060 -12.7540 21.8260 C 0 0 0 0 0
11
+ 10.6970 -11.7620 23.7050 C 0 0 0 0 0
12
+ 9.9910 -12.8580 23.9020 N 0 0 0 0 0
13
+ 10.5960 -10.7460 24.5320 N 0 0 0 0 0
14
+ 13.9860 -11.4730 19.3660 N 0 0 0 0 0
15
+ 13.1510 -13.6000 19.8200 C 0 0 0 0 0
16
+ 13.9760 -12.7630 19.0070 C 0 0 0 0 0
17
+ 14.8490 -13.3090 18.0820 C 0 0 0 0 0
18
+ 14.8170 -14.7040 17.8360 C 0 0 0 0 0
19
+ 15.6500 -15.2640 16.8830 C 0 0 0 0 0
20
+ 16.5440 -14.4630 16.1910 C 0 0 0 0 0
21
+ 16.6460 -13.0830 16.4510 C 0 0 0 0 0
22
+ 15.7820 -12.5170 17.4160 C 0 0 0 0 0
23
+ 15.7850 -11.1630 17.6660 O 0 0 0 0 0
24
+ 17.6360 -12.3600 15.7350 C 0 0 0 0 0
25
+ 17.3410 -11.2050 15.0030 C 0 0 0 0 0
26
+ 18.3400 -10.5460 14.2720 C 0 0 0 0 0
27
+ 19.6550 -11.0370 14.2590 C 0 0 0 0 0
28
+ 19.9650 -12.1780 14.9970 C 0 0 0 0 0
29
+ 18.9680 -12.8340 15.7260 C 0 0 0 0 0
30
+ 11.6840 -9.4779 22.7514 H 0 0 0 0 0
31
+ 13.2277 -9.2212 20.8209 H 0 0 0 0 0
32
+ 11.5310 -13.7485 22.0679 H 0 0 0 0 0
33
+ 9.3605 -12.9217 24.7012 H 0 0 0 0 0
34
+ 10.0754 -13.6421 23.2552 H 0 0 0 0 0
35
+ 9.9678 -10.8015 25.3337 H 0 0 0 0 0
36
+ 12.8927 -14.6562 19.7438 H 0 0 0 0 0
37
+ 14.1334 -15.3389 18.3997 H 0 0 0 0 0
38
+ 15.6028 -16.3334 16.6772 H 0 0 0 0 0
39
+ 17.1820 -14.9108 15.4290 H 0 0 0 0 0
40
+ 16.4731 -10.7439 17.1440 H 0 0 0 0 0
41
+ 16.3239 -10.8131 15.0008 H 0 0 0 0 0
42
+ 18.0935 -9.6455 13.7095 H 0 0 0 0 0
43
+ 20.4258 -10.5311 13.6777 H 0 0 0 0 0
44
+ 20.9860 -12.5596 15.0060 H 0 0 0 0 0
45
+ 19.2224 -13.7267 16.2975 H 0 0 0 0 0
46
+ 1 2 4 0 0 0
47
+ 1 6 4 0 0 0
48
+ 1 7 1 0 0 0
49
+ 2 3 4 0 0 0
50
+ 3 4 4 0 0 0
51
+ 4 5 4 0 0 0
52
+ 4 10 4 0 0 0
53
+ 5 6 4 0 0 0
54
+ 5 11 4 0 0 0
55
+ 7 8 1 0 0 0
56
+ 7 9 2 0 0 0
57
+ 10 12 4 0 0 0
58
+ 11 12 4 0 0 0
59
+ 12 13 1 0 0 0
60
+ 13 14 4 0 0 0
61
+ 13 18 4 0 0 0
62
+ 14 15 4 0 0 0
63
+ 15 16 4 0 0 0
64
+ 16 17 4 0 0 0
65
+ 17 18 4 0 0 0
66
+ 17 20 1 0 0 0
67
+ 18 19 1 0 0 0
68
+ 20 21 4 0 0 0
69
+ 20 25 4 0 0 0
70
+ 21 22 4 0 0 0
71
+ 22 23 4 0 0 0
72
+ 23 24 4 0 0 0
73
+ 24 25 4 0 0 0
74
+ 2 26 1 0 0 0
75
+ 3 27 1 0 0 0
76
+ 6 28 1 0 0 0
77
+ 8 29 1 0 0 0
78
+ 8 30 1 0 0 0
79
+ 9 31 1 0 0 0
80
+ 11 32 1 0 0 0
81
+ 14 33 1 0 0 0
82
+ 15 34 1 0 0 0
83
+ 16 35 1 0 0 0
84
+ 19 36 1 0 0 0
85
+ 21 37 1 0 0 0
86
+ 22 38 1 0 0 0
87
+ 23 39 1 0 0 0
88
+ 24 40 1 0 0 0
89
+ 25 41 1 0 0 0
90
+ M END
91
+ $$$$
1o2g/1o2g_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1o2g/1o2g_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1qsc/1qsc_ligand.mol2 ADDED
@@ -0,0 +1,231 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:47 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1qsc_ligand
7
+ 107 108 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C 35.6410 57.2280 -1.8670 C.2 1 ACE 0.1752
14
+ 2 O 35.0650 57.5470 -0.8230 O.2 1 ACE -0.3972
15
+ 3 CH3 35.8100 58.2390 -2.9970 C.3 1 ACE 0.0258
16
+ 4 N 36.1350 56.0100 -2.0760 N.am 1 TYR -0.2642
17
+ 5 CA 36.0320 54.9670 -1.0660 C.3 1 TYR 0.1391
18
+ 6 C 37.1920 55.0250 -0.0810 C.2 1 TYR 0.2082
19
+ 7 O 38.3020 55.4260 -0.4300 O.2 1 TYR -0.3940
20
+ 8 CB 35.9990 53.5740 -1.7180 C.3 1 TYR 0.0164
21
+ 9 CG 34.7340 53.2760 -2.4950 C.ar 1 TYR -0.0493
22
+ 10 CD1 34.7630 52.4840 -3.6450 C.ar 1 TYR -0.0685
23
+ 11 CD2 33.5060 53.8010 -2.0890 C.ar 1 TYR -0.0685
24
+ 12 CE1 33.6010 52.2320 -4.3700 C.ar 1 TYR -0.0398
25
+ 13 CE2 32.3420 53.5540 -2.8030 C.ar 1 TYR -0.0398
26
+ 14 CZ 32.3930 52.7740 -3.9410 C.ar 1 TYR 0.0805
27
+ 15 OH 31.2330 52.5510 -4.6480 O.3 1 TYR -0.3376
28
+ 16 N 36.9340 54.6320 1.1730 N.am 1 PRO -0.2497
29
+ 17 CA 37.8700 54.5810 2.2990 C.3 1 PRO 0.1338
30
+ 18 C 38.8980 53.5020 1.9740 C.2 1 PRO 0.2041
31
+ 19 O 38.5880 52.5580 1.2480 O.2 1 PRO -0.3944
32
+ 20 CB 36.9890 54.1380 3.4710 C.3 1 PRO -0.0104
33
+ 21 CG 35.6060 54.4110 3.0240 C.3 1 PRO -0.0281
34
+ 22 CD 35.6130 54.1300 1.5750 C.3 1 PRO 0.0369
35
+ 23 N 40.1060 53.6320 2.5100 N.am 1 ILE -0.2635
36
+ 24 CA 41.1470 52.6290 2.2940 C.3 1 ILE 0.1335
37
+ 25 C 41.4090 51.9130 3.6170 C.2 1 ILE 0.2042
38
+ 26 O 41.6150 52.5560 4.6380 O.2 1 ILE -0.3944
39
+ 27 CB 42.4480 53.2820 1.7920 C.3 1 ILE -0.0037
40
+ 28 CG1 42.2030 53.8820 0.4100 C.3 1 ILE -0.0491
41
+ 29 CG2 43.5870 52.2590 1.7650 C.3 1 ILE -0.0582
42
+ 30 CD1 43.3650 54.6660 -0.1230 C.3 1 ILE -0.0648
43
+ 31 N 41.3950 50.5840 3.6060 N.am 1 GLN -0.2636
44
+ 32 CA 41.6150 49.8240 4.8360 C.3 1 GLN 0.1330
45
+ 33 C 43.0280 49.9270 5.3840 C.2 1 GLN 0.2040
46
+ 34 O 43.9860 50.1430 4.6430 O.2 1 GLN -0.3944
47
+ 35 CB 41.2870 48.3400 4.6210 C.3 1 GLN 0.0045
48
+ 36 CG 39.8630 48.0740 4.1750 C.3 1 GLN 0.0412
49
+ 37 CD 39.5170 46.6030 4.1680 C.2 1 GLN 0.1737
50
+ 38 OE1 40.2430 45.7850 3.6100 O.2 1 GLN -0.3973
51
+ 39 NE2 38.3930 46.2590 4.7780 N.am 1 GLN -0.3009
52
+ 40 N 43.1430 49.7770 6.6950 N.am 1 GLU -0.2636
53
+ 41 CA 44.4390 49.7990 7.3580 C.3 1 GLU 0.1324
54
+ 42 C 45.1400 48.5100 6.9310 C.2 1 GLU 0.2035
55
+ 43 O 44.4920 47.5730 6.4610 O.2 1 GLU -0.3944
56
+ 44 CB 44.2520 49.8010 8.8770 C.3 1 GLU -0.0008
57
+ 45 CG 43.4130 48.6300 9.3950 C.3 1 GLU 0.0044
58
+ 46 CD 43.2000 48.6670 10.9090 C.2 1 GLU 0.0350
59
+ 47 OE1 42.3050 47.9480 11.4030 O.co2 1 GLU -0.5690
60
+ 48 OE2 43.9260 49.4010 11.6100 O.co2 1 GLU -0.5690
61
+ 49 N 46.4550 48.4560 7.0870 N.am 1 THR -0.2670
62
+ 50 CA 47.1990 47.2610 6.7030 C.3 1 THR 0.1198
63
+ 51 C 47.5240 46.4330 7.9430 C.2 1 THR 0.0626
64
+ 52 O 47.4380 45.1860 7.8660 O.co2 1 THR -0.5665
65
+ 53 CB 48.5080 47.6200 5.9710 C.3 1 THR 0.0869
66
+ 54 OG1 49.3570 48.3750 6.8440 O.3 1 THR -0.3880
67
+ 55 CG2 48.2120 48.4410 4.7260 C.3 1 THR -0.0352
68
+ 56 O1 47.8705 46.9906 9.0185 O.co2 1 THR -0.5665
69
+ 57 H1 36.3445 57.7669 -3.8345 H 1 ACE 0.0467
70
+ 58 H2 36.3872 59.1020 -2.6336 H 1 ACE 0.0467
71
+ 59 H3 34.8202 58.5770 -3.3377 H 1 ACE 0.0467
72
+ 60 H4 36.5863 55.8072 -2.9450 H 1 TYR 0.1884
73
+ 61 H5 35.0943 55.1185 -0.5112 H 1 TYR 0.0821
74
+ 62 H6 36.1002 52.8200 -0.9236 H 1 TYR 0.0453
75
+ 63 H7 36.8524 53.4968 -2.4077 H 1 TYR 0.0453
76
+ 64 H8 35.7032 52.0595 -3.9779 H 1 TYR 0.0530
77
+ 65 H9 33.4606 54.4149 -1.1967 H 1 TYR 0.0530
78
+ 66 H10 33.6371 51.6178 -5.2625 H 1 TYR 0.0525
79
+ 67 H11 31.3986 53.9709 -2.4693 H 1 TYR 0.0525
80
+ 68 H12 31.0600 51.6176 -4.6842 H 1 TYR 0.2458
81
+ 69 H13 38.3552 55.5493 2.4915 H 1 PRO 0.0802
82
+ 70 H14 37.2260 54.7175 4.3754 H 1 PRO 0.0313
83
+ 71 H15 37.1260 53.0660 3.6760 H 1 PRO 0.0313
84
+ 72 H16 35.3382 55.4610 3.2133 H 1 PRO 0.0287
85
+ 73 H17 34.8944 53.7518 3.5426 H 1 PRO 0.0287
86
+ 74 H18 34.8060 54.6708 1.0591 H 1 PRO 0.0524
87
+ 75 H19 35.5176 53.0523 1.3764 H 1 PRO 0.0524
88
+ 76 H20 40.3077 54.4332 3.0734 H 1 ILE 0.1883
89
+ 77 H21 40.7996 51.9018 1.5453 H 1 ILE 0.0803
90
+ 78 H22 42.7272 54.0920 2.4819 H 1 ILE 0.0345
91
+ 79 H23 41.3321 54.5511 0.4716 H 1 ILE 0.0267
92
+ 80 H24 41.9868 53.0622 -0.2909 H 1 ILE 0.0267
93
+ 81 H25 43.7351 51.8485 2.7747 H 1 ILE 0.0235
94
+ 82 H26 44.5125 52.7495 1.4292 H 1 ILE 0.0235
95
+ 83 H27 43.3316 51.4440 1.0718 H 1 ILE 0.0235
96
+ 84 H28 43.1134 55.0644 -1.1170 H 1 ILE 0.0230
97
+ 85 H29 44.2443 54.0099 -0.2028 H 1 ILE 0.0230
98
+ 86 H30 43.5895 55.4988 0.5597 H 1 ILE 0.0230
99
+ 87 H31 41.2322 50.0983 2.7471 H 1 GLN 0.1883
100
+ 88 H32 40.9295 50.2259 5.5967 H 1 GLN 0.0801
101
+ 89 H33 41.4557 47.8090 5.5694 H 1 GLN 0.0337
102
+ 90 H34 41.9680 47.9444 3.8531 H 1 GLN 0.0337
103
+ 91 H35 39.7336 48.4703 3.1571 H 1 GLN 0.0504
104
+ 92 H36 39.1771 48.5931 4.8606 H 1 GLN 0.0504
105
+ 93 H37 38.1125 45.2995 4.8056 H 1 GLN 0.1814
106
+ 94 H38 37.8248 46.9587 5.2110 H 1 GLN 0.1814
107
+ 95 H39 42.3177 49.6451 7.2440 H 1 GLU 0.1883
108
+ 96 H40 45.0194 50.6811 7.0499 H 1 GLU 0.0801
109
+ 97 H41 43.7542 50.7388 9.1645 H 1 GLU 0.0330
110
+ 98 H42 45.2443 49.7529 9.3492 H 1 GLU 0.0330
111
+ 99 H43 43.9250 47.6914 9.1365 H 1 GLU 0.0433
112
+ 100 H44 42.4298 48.6591 8.9025 H 1 GLU 0.0433
113
+ 101 H45 46.9414 49.2408 7.4711 H 1 THR 0.1876
114
+ 102 H46 46.5718 46.6612 6.0271 H 1 THR 0.0752
115
+ 103 H47 49.0214 46.6925 5.6775 H 1 THR 0.0632
116
+ 104 H48 48.9120 49.1729 7.1047 H 1 THR 0.2100
117
+ 105 H49 49.1553 48.6880 4.2169 H 1 THR 0.0256
118
+ 106 H50 47.6963 49.3693 5.0129 H 1 THR 0.0256
119
+ 107 H51 47.5704 47.8598 4.0474 H 1 THR 0.0256
120
+ @<TRIPOS>BOND
121
+ 1 1 2 2
122
+ 2 1 3 1
123
+ 3 6 5 1
124
+ 4 5 8 1
125
+ 5 5 4 1
126
+ 6 8 9 1
127
+ 7 9 11 ar
128
+ 8 9 10 ar
129
+ 9 10 12 ar
130
+ 10 12 14 ar
131
+ 11 14 15 1
132
+ 12 13 14 ar
133
+ 13 11 13 ar
134
+ 14 6 7 2
135
+ 15 17 16 1
136
+ 16 17 20 1
137
+ 17 18 17 1
138
+ 18 18 19 2
139
+ 19 20 21 1
140
+ 20 21 22 1
141
+ 21 16 22 1
142
+ 22 25 24 1
143
+ 23 24 27 1
144
+ 24 24 23 1
145
+ 25 27 28 1
146
+ 26 27 29 1
147
+ 27 28 30 1
148
+ 28 25 26 2
149
+ 29 33 32 1
150
+ 30 32 35 1
151
+ 31 32 31 1
152
+ 32 35 36 1
153
+ 33 36 37 1
154
+ 34 37 38 2
155
+ 35 37 39 am
156
+ 36 33 34 2
157
+ 37 42 41 1
158
+ 38 41 44 1
159
+ 39 41 40 1
160
+ 40 44 45 1
161
+ 41 45 46 1
162
+ 42 46 47 ar
163
+ 43 46 48 ar
164
+ 44 42 43 2
165
+ 45 50 51 1
166
+ 46 50 53 1
167
+ 47 49 50 1
168
+ 48 53 54 1
169
+ 49 53 55 1
170
+ 50 51 52 ar
171
+ 51 51 56 ar
172
+ 52 3 57 1
173
+ 53 3 58 1
174
+ 54 3 59 1
175
+ 55 4 60 1
176
+ 56 5 61 1
177
+ 57 8 62 1
178
+ 58 8 63 1
179
+ 59 10 64 1
180
+ 60 11 65 1
181
+ 61 12 66 1
182
+ 62 13 67 1
183
+ 63 15 68 1
184
+ 64 17 69 1
185
+ 65 20 70 1
186
+ 66 20 71 1
187
+ 67 21 72 1
188
+ 68 21 73 1
189
+ 69 22 74 1
190
+ 70 22 75 1
191
+ 71 23 76 1
192
+ 72 24 77 1
193
+ 73 27 78 1
194
+ 74 28 79 1
195
+ 75 28 80 1
196
+ 76 29 81 1
197
+ 77 29 82 1
198
+ 78 29 83 1
199
+ 79 30 84 1
200
+ 80 30 85 1
201
+ 81 30 86 1
202
+ 82 31 87 1
203
+ 83 32 88 1
204
+ 84 35 89 1
205
+ 85 35 90 1
206
+ 86 36 91 1
207
+ 87 36 92 1
208
+ 88 39 93 1
209
+ 89 39 94 1
210
+ 90 40 95 1
211
+ 91 41 96 1
212
+ 92 44 97 1
213
+ 93 44 98 1
214
+ 94 45 99 1
215
+ 95 45 100 1
216
+ 96 49 101 1
217
+ 97 50 102 1
218
+ 98 53 103 1
219
+ 99 54 104 1
220
+ 100 55 105 1
221
+ 101 55 106 1
222
+ 102 55 107 1
223
+ 103 4 1 am
224
+ 104 16 6 am
225
+ 105 23 18 am
226
+ 106 31 25 am
227
+ 107 40 33 am
228
+ 108 42 49 am
229
+ @<TRIPOS>SUBSTRUCTURE
230
+ 1 ACE 1
231
+
1qsc/1qsc_ligand.sdf ADDED
@@ -0,0 +1,225 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1qsc_ligand
2
+ -I-interpret-
3
+
4
+ 109110 0 0 0 0 0 0 0 0999 V2000
5
+ 35.6410 57.2280 -1.8670 C 0 0 0 0 0
6
+ 35.0650 57.5470 -0.8230 O 0 0 0 0 0
7
+ 35.8100 58.2390 -2.9970 C 0 0 0 0 0
8
+ 36.1350 56.0100 -2.0760 N 0 0 0 0 0
9
+ 36.0320 54.9670 -1.0660 C 0 0 0 0 0
10
+ 37.1920 55.0250 -0.0810 C 0 0 0 0 0
11
+ 38.3020 55.4260 -0.4300 O 0 0 0 0 0
12
+ 35.9990 53.5740 -1.7180 C 0 0 0 0 0
13
+ 34.7340 53.2760 -2.4950 C 0 0 0 0 0
14
+ 34.7630 52.4840 -3.6450 C 0 0 0 0 0
15
+ 33.5060 53.8010 -2.0890 C 0 0 0 0 0
16
+ 33.6010 52.2320 -4.3700 C 0 0 0 0 0
17
+ 32.3420 53.5540 -2.8030 C 0 0 0 0 0
18
+ 32.3930 52.7740 -3.9410 C 0 0 0 0 0
19
+ 31.2330 52.5510 -4.6480 O 0 0 0 0 0
20
+ 36.9340 54.6320 1.1730 N 0 0 0 0 0
21
+ 37.8700 54.5810 2.2990 C 0 0 0 0 0
22
+ 38.8980 53.5020 1.9740 C 0 0 0 0 0
23
+ 38.5880 52.5580 1.2480 O 0 0 0 0 0
24
+ 36.9890 54.1380 3.4710 C 0 0 0 0 0
25
+ 35.6060 54.4110 3.0240 C 0 0 0 0 0
26
+ 35.6130 54.1300 1.5750 C 0 0 0 0 0
27
+ 40.1060 53.6320 2.5100 N 0 0 0 0 0
28
+ 41.1470 52.6290 2.2940 C 0 0 0 0 0
29
+ 41.4090 51.9130 3.6170 C 0 0 0 0 0
30
+ 41.6150 52.5560 4.6380 O 0 0 0 0 0
31
+ 42.4480 53.2820 1.7920 C 0 0 0 0 0
32
+ 42.2030 53.8820 0.4100 C 0 0 0 0 0
33
+ 43.5870 52.2590 1.7650 C 0 0 0 0 0
34
+ 43.3650 54.6660 -0.1230 C 0 0 0 0 0
35
+ 41.3950 50.5840 3.6060 N 0 0 0 0 0
36
+ 41.6150 49.8240 4.8360 C 0 0 0 0 0
37
+ 43.0280 49.9270 5.3840 C 0 0 0 0 0
38
+ 43.9860 50.1430 4.6430 O 0 0 0 0 0
39
+ 41.2870 48.3400 4.6210 C 0 0 0 0 0
40
+ 39.8630 48.0740 4.1750 C 0 0 0 0 0
41
+ 39.5170 46.6030 4.1680 C 0 0 0 0 0
42
+ 40.2430 45.7850 3.6100 O 0 0 0 0 0
43
+ 38.3930 46.2590 4.7780 N 0 0 0 0 0
44
+ 43.1430 49.7770 6.6950 N 0 0 0 0 0
45
+ 44.4390 49.7990 7.3580 C 0 0 0 0 0
46
+ 45.1400 48.5100 6.9310 C 0 0 0 0 0
47
+ 44.4920 47.5730 6.4610 O 0 0 0 0 0
48
+ 44.2520 49.8010 8.8770 C 0 0 0 0 0
49
+ 43.4130 48.6300 9.3950 C 0 0 0 0 0
50
+ 43.2000 48.6670 10.9090 C 0 0 0 0 0
51
+ 42.3050 47.9480 11.4030 O 0 0 0 0 0
52
+ 43.9260 49.4010 11.6100 O 0 0 0 0 0
53
+ 46.4550 48.4560 7.0870 N 0 0 0 0 0
54
+ 47.1990 47.2610 6.7030 C 0 0 0 0 0
55
+ 47.5240 46.4330 7.9430 C 0 0 0 0 0
56
+ 47.4380 45.1860 7.8660 O 0 0 0 0 0
57
+ 48.5080 47.6200 5.9710 C 0 0 0 0 0
58
+ 49.3570 48.3750 6.8440 O 0 0 0 0 0
59
+ 48.2120 48.4410 4.7260 C 0 0 0 0 0
60
+ 47.8705 46.9906 9.0185 O 0 0 0 0 0
61
+ 34.8286 58.5731 -3.3337 H 0 0 0 0 0
62
+ 36.3820 59.0936 -2.6357 H 0 0 0 0 0
63
+ 36.3397 57.7700 -3.8262 H 0 0 0 0 0
64
+ 36.5954 55.8031 -2.9624 H 0 0 0 0 0
65
+ 35.1013 55.1401 -0.5256 H 0 0 0 0 0
66
+ 36.0589 52.8425 -0.9122 H 0 0 0 0 0
67
+ 36.8263 53.5331 -2.4265 H 0 0 0 0 0
68
+ 35.7084 52.0571 -3.9798 H 0 0 0 0 0
69
+ 33.4604 54.4183 -1.1918 H 0 0 0 0 0
70
+ 33.6373 51.6144 -5.2674 H 0 0 0 0 0
71
+ 31.3934 53.9732 -2.4675 H 0 0 0 0 0
72
+ 30.5030 52.9962 -4.2116 H 0 0 0 0 0
73
+ 38.3937 55.5136 2.5089 H 0 0 0 0 0
74
+ 37.2332 54.6731 4.3887 H 0 0 0 0 0
75
+ 37.1372 53.0865 3.7168 H 0 0 0 0 0
76
+ 35.3073 55.4376 3.2359 H 0 0 0 0 0
77
+ 34.8802 53.7931 3.5527 H 0 0 0 0 0
78
+ 34.7900 54.6033 1.0395 H 0 0 0 0 0
79
+ 35.4611 53.0768 1.3387 H 0 0 0 0 0
80
+ 40.3118 54.4492 3.0847 H 0 0 0 0 0
81
+ 40.8116 51.9219 1.5353 H 0 0 0 0 0
82
+ 42.7463 54.0793 2.4728 H 0 0 0 0 0
83
+ 41.3605 54.5680 0.4978 H 0 0 0 0 0
84
+ 42.0260 53.0547 -0.2772 H 0 0 0 0 0
85
+ 43.7500 51.8720 2.7709 H 0 0 0 0 0
86
+ 43.3216 51.4392 1.0975 H 0 0 0 0 0
87
+ 44.4974 52.7401 1.4075 H 0 0 0 0 0
88
+ 43.5865 55.4908 0.5543 H 0 0 0 0 0
89
+ 44.2356 54.0148 -0.2015 H 0 0 0 0 0
90
+ 43.1145 55.0602 -1.1079 H 0 0 0 0 0
91
+ 41.2290 50.0886 2.7300 H 0 0 0 0 0
92
+ 40.9454 50.2727 5.5698 H 0 0 0 0 0
93
+ 41.4214 47.8397 5.5800 H 0 0 0 0 0
94
+ 41.9437 47.9778 3.8300 H 0 0 0 0 0
95
+ 39.7570 48.4468 3.1562 H 0 0 0 0 0
96
+ 39.1945 48.5709 4.8781 H 0 0 0 0 0
97
+ 38.1012 45.2818 4.7964 H 0 0 0 0 0
98
+ 37.8191 46.9712 5.2294 H 0 0 0 0 0
99
+ 42.3011 49.6425 7.2550 H 0 0 0 0 0
100
+ 45.0123 50.6868 7.0911 H 0 0 0 0 0
101
+ 43.7271 50.7195 9.1396 H 0 0 0 0 0
102
+ 45.2411 49.7177 9.3274 H 0 0 0 0 0
103
+ 43.9473 47.7099 9.1584 H 0 0 0 0 0
104
+ 42.4331 48.6900 8.9214 H 0 0 0 0 0
105
+ 41.8625 47.4632 10.7024 H 0 0 0 0 0
106
+ 46.9511 49.2565 7.4788 H 0 0 0 0 0
107
+ 46.5736 46.6840 6.0219 H 0 0 0 0 0
108
+ 49.0072 46.6966 5.6775 H 0 0 0 0 0
109
+ 50.1704 48.5964 6.3848 H 0 0 0 0 0
110
+ 47.5762 47.8640 4.0545 H 0 0 0 0 0
111
+ 47.7010 49.3604 5.0117 H 0 0 0 0 0
112
+ 49.1474 48.6851 4.2224 H 0 0 0 0 0
113
+ 47.8822 47.9425 8.8948 H 0 0 0 0 0
114
+ 1 2 2 0 0 0
115
+ 1 3 1 0 0 0
116
+ 6 5 1 0 0 0
117
+ 5 8 1 0 0 0
118
+ 5 4 1 0 0 0
119
+ 8 9 1 0 0 0
120
+ 9 11 4 0 0 0
121
+ 9 10 4 0 0 0
122
+ 10 12 4 0 0 0
123
+ 12 14 4 0 0 0
124
+ 14 15 1 0 0 0
125
+ 13 14 4 0 0 0
126
+ 11 13 4 0 0 0
127
+ 6 7 2 0 0 0
128
+ 17 16 1 0 0 0
129
+ 17 20 1 0 0 0
130
+ 18 17 1 0 0 0
131
+ 18 19 2 0 0 0
132
+ 20 21 1 0 0 0
133
+ 21 22 1 0 0 0
134
+ 16 22 1 0 0 0
135
+ 25 24 1 0 0 0
136
+ 24 27 1 0 0 0
137
+ 24 23 1 0 0 0
138
+ 27 28 1 0 0 0
139
+ 27 29 1 0 0 0
140
+ 28 30 1 0 0 0
141
+ 25 26 2 0 0 0
142
+ 33 32 1 0 0 0
143
+ 32 35 1 0 0 0
144
+ 32 31 1 0 0 0
145
+ 35 36 1 0 0 0
146
+ 36 37 1 0 0 0
147
+ 37 38 2 0 0 0
148
+ 37 39 1 0 0 0
149
+ 33 34 2 0 0 0
150
+ 42 41 1 0 0 0
151
+ 41 44 1 0 0 0
152
+ 41 40 1 0 0 0
153
+ 44 45 1 0 0 0
154
+ 45 46 1 0 0 0
155
+ 46 47 1 0 0 0
156
+ 46 48 2 0 0 0
157
+ 42 43 2 0 0 0
158
+ 50 51 1 0 0 0
159
+ 50 53 1 0 0 0
160
+ 49 50 1 0 0 0
161
+ 53 54 1 0 0 0
162
+ 53 55 1 0 0 0
163
+ 51 52 2 0 0 0
164
+ 51 56 1 0 0 0
165
+ 4 1 1 0 0 0
166
+ 16 6 1 0 0 0
167
+ 23 18 1 0 0 0
168
+ 31 25 1 0 0 0
169
+ 40 33 1 0 0 0
170
+ 42 49 1 0 0 0
171
+ 3 57 1 0 0 0
172
+ 3 58 1 0 0 0
173
+ 3 59 1 0 0 0
174
+ 4 60 1 0 0 0
175
+ 5 61 1 0 0 0
176
+ 8 62 1 0 0 0
177
+ 8 63 1 0 0 0
178
+ 10 64 1 0 0 0
179
+ 11 65 1 0 0 0
180
+ 12 66 1 0 0 0
181
+ 13 67 1 0 0 0
182
+ 15 68 1 0 0 0
183
+ 17 69 1 0 0 0
184
+ 20 70 1 0 0 0
185
+ 20 71 1 0 0 0
186
+ 21 72 1 0 0 0
187
+ 21 73 1 0 0 0
188
+ 22 74 1 0 0 0
189
+ 22 75 1 0 0 0
190
+ 23 76 1 0 0 0
191
+ 24 77 1 0 0 0
192
+ 27 78 1 0 0 0
193
+ 28 79 1 0 0 0
194
+ 28 80 1 0 0 0
195
+ 29 81 1 0 0 0
196
+ 29 82 1 0 0 0
197
+ 29 83 1 0 0 0
198
+ 30 84 1 0 0 0
199
+ 30 85 1 0 0 0
200
+ 30 86 1 0 0 0
201
+ 31 87 1 0 0 0
202
+ 32 88 1 0 0 0
203
+ 35 89 1 0 0 0
204
+ 35 90 1 0 0 0
205
+ 36 91 1 0 0 0
206
+ 36 92 1 0 0 0
207
+ 39 93 1 0 0 0
208
+ 39 94 1 0 0 0
209
+ 40 95 1 0 0 0
210
+ 41 96 1 0 0 0
211
+ 44 97 1 0 0 0
212
+ 44 98 1 0 0 0
213
+ 45 99 1 0 0 0
214
+ 45100 1 0 0 0
215
+ 47101 1 0 0 0
216
+ 49102 1 0 0 0
217
+ 50103 1 0 0 0
218
+ 53104 1 0 0 0
219
+ 54105 1 0 0 0
220
+ 55106 1 0 0 0
221
+ 55107 1 0 0 0
222
+ 55108 1 0 0 0
223
+ 56109 1 0 0 0
224
+ M END
225
+ $$$$
1qsc/1qsc_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1qsc/1qsc_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1uw6/1uw6_ligand.mol2 ADDED
@@ -0,0 +1,71 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:52 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1uw6_ligand
7
+ 27 28 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N1 81.7260 69.9810 -7.9430 N.ar 1 NCT -0.3042
14
+ 2 C1 82.9260 69.9090 -8.6150 C.ar 1 NCT 0.0179
15
+ 3 C2 83.0690 69.2560 -9.8570 C.ar 1 NCT 0.0324
16
+ 4 C3 81.9220 68.6110 -10.3710 C.ar 1 NCT -0.0351
17
+ 5 C4 80.7050 68.6170 -9.6410 C.ar 1 NCT -0.0403
18
+ 6 C5 80.6360 69.3450 -8.4410 C.ar 1 NCT 0.0042
19
+ 7 N2 84.7730 70.4880 -11.3170 N.4 1 NCT 0.2482
20
+ 8 C6 84.3480 69.2120 -10.6390 C.3 1 NCT 0.0189
21
+ 9 C7 85.5370 68.7450 -9.8010 C.3 1 NCT 0.0064
22
+ 10 C8 86.7370 69.4340 -10.4240 C.3 1 NCT -0.0054
23
+ 11 C9 86.2330 70.6250 -11.2350 C.3 1 NCT -0.0300
24
+ 12 C10 84.5020 70.4860 -12.7560 C.3 1 NCT -0.0413
25
+ 13 H1 83.7982 70.3743 -8.1702 H 1 NCT 0.0767
26
+ 14 H2 81.9718 68.1079 -11.3299 H 1 NCT 0.0680
27
+ 15 H3 79.8427 68.0690 -10.0032 H 1 NCT 0.0693
28
+ 16 H4 79.6959 69.3993 -7.9041 H 1 NCT 0.0767
29
+ 17 H5 84.3115 71.2677 -10.8752 H 1 NCT 0.2049
30
+ 18 H6 84.1860 68.4678 -11.4327 H 1 NCT 0.1033
31
+ 19 H7 85.6452 67.6517 -9.8554 H 1 NCT 0.0346
32
+ 20 H8 85.4159 69.0497 -8.7510 H 1 NCT 0.0346
33
+ 21 H9 87.2688 68.7324 -11.0835 H 1 NCT 0.0320
34
+ 22 H10 87.4183 69.7827 -9.6339 H 1 NCT 0.0320
35
+ 23 H11 86.4984 71.5665 -10.7319 H 1 NCT 0.0815
36
+ 24 H12 86.6729 70.6113 -12.2431 H 1 NCT 0.0815
37
+ 25 H13 83.4197 70.3862 -12.9251 H 1 NCT 0.0778
38
+ 26 H14 85.0260 69.6411 -13.2267 H 1 NCT 0.0778
39
+ 27 H15 84.8566 71.4292 -13.1972 H 1 NCT 0.0778
40
+ @<TRIPOS>BOND
41
+ 1 1 2 ar
42
+ 2 1 6 ar
43
+ 3 2 3 ar
44
+ 4 3 4 ar
45
+ 5 3 8 1
46
+ 6 4 5 ar
47
+ 7 5 6 ar
48
+ 8 8 7 1
49
+ 9 7 11 1
50
+ 10 7 12 1
51
+ 11 8 9 1
52
+ 12 9 10 1
53
+ 13 10 11 1
54
+ 14 2 13 1
55
+ 15 4 14 1
56
+ 16 5 15 1
57
+ 17 6 16 1
58
+ 18 7 17 1
59
+ 19 8 18 1
60
+ 20 9 19 1
61
+ 21 9 20 1
62
+ 22 10 21 1
63
+ 23 10 22 1
64
+ 24 11 23 1
65
+ 25 11 24 1
66
+ 26 12 25 1
67
+ 27 12 26 1
68
+ 28 12 27 1
69
+ @<TRIPOS>SUBSTRUCTURE
70
+ 1 NCT 1
71
+
1uw6/1uw6_ligand.sdf ADDED
@@ -0,0 +1,61 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1uw6_ligand
2
+ -I-interpret-
3
+
4
+ 27 28 0 0 0 0 0 0 0 0999 V2000
5
+ 81.7260 69.9810 -7.9430 N 0 0 0 0 0
6
+ 82.9260 69.9090 -8.6150 C 0 0 0 0 0
7
+ 83.0690 69.2560 -9.8570 C 0 0 0 0 0
8
+ 81.9220 68.6110 -10.3710 C 0 0 0 0 0
9
+ 80.7050 68.6170 -9.6410 C 0 0 0 0 0
10
+ 80.6360 69.3450 -8.4410 C 0 0 0 0 0
11
+ 84.7730 70.4880 -11.3170 N 0 3 0 0 0
12
+ 84.3480 69.2120 -10.6390 C 0 0 0 0 0
13
+ 85.5370 68.7450 -9.8010 C 0 0 0 0 0
14
+ 86.7370 69.4340 -10.4240 C 0 0 0 0 0
15
+ 86.2330 70.6250 -11.2350 C 0 0 0 0 0
16
+ 84.5020 70.4860 -12.7560 C 0 0 0 0 0
17
+ 83.8030 70.3768 -8.1678 H 0 0 0 0 0
18
+ 81.9721 68.1051 -11.3352 H 0 0 0 0 0
19
+ 79.8379 68.0659 -10.0052 H 0 0 0 0 0
20
+ 79.6907 69.3996 -7.9011 H 0 0 0 0 0
21
+ 84.2548 71.2309 -10.8481 H 0 0 0 0 0
22
+ 84.0872 68.4950 -11.4175 H 0 0 0 0 0
23
+ 85.6403 67.6599 -9.8084 H 0 0 0 0 0
24
+ 85.4201 69.0020 -8.7482 H 0 0 0 0 0
25
+ 87.2745 68.7402 -11.0704 H 0 0 0 0 0
26
+ 87.4214 69.7723 -9.6460 H 0 0 0 0 0
27
+ 86.5099 71.5657 -10.7590 H 0 0 0 0 0
28
+ 86.6797 70.6364 -12.2292 H 0 0 0 0 0
29
+ 85.0426 69.6639 -13.2251 H 0 0 0 0 0
30
+ 83.4321 70.3610 -12.9228 H 0 0 0 0 0
31
+ 84.8303 71.4316 -13.1876 H 0 0 0 0 0
32
+ 1 2 4 0 0 0
33
+ 1 6 4 0 0 0
34
+ 2 3 4 0 0 0
35
+ 3 4 4 0 0 0
36
+ 3 8 1 0 0 0
37
+ 4 5 4 0 0 0
38
+ 5 6 4 0 0 0
39
+ 8 7 1 0 0 0
40
+ 7 11 1 0 0 0
41
+ 7 12 1 0 0 0
42
+ 8 9 1 0 0 0
43
+ 9 10 1 0 0 0
44
+ 10 11 1 0 0 0
45
+ 2 13 1 0 0 0
46
+ 4 14 1 0 0 0
47
+ 5 15 1 0 0 0
48
+ 6 16 1 0 0 0
49
+ 7 17 1 0 0 0
50
+ 8 18 1 0 0 0
51
+ 9 19 1 0 0 0
52
+ 9 20 1 0 0 0
53
+ 10 21 1 0 0 0
54
+ 10 22 1 0 0 0
55
+ 11 23 1 0 0 0
56
+ 11 24 1 0 0 0
57
+ 12 25 1 0 0 0
58
+ 12 26 1 0 0 0
59
+ 12 27 1 0 0 0
60
+ M END
61
+ $$$$
1uw6/1uw6_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1uw6/1uw6_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1wvj/1wvj_ligand.mol2 ADDED
@@ -0,0 +1,79 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:52 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1wvj_ligand
7
+ 31 32 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 O4 14.5280 6.1050 25.6950 O.co2 1 IBC -0.5641
14
+ 2 C11 13.3860 6.5150 25.3340 C.2 1 IBC 0.0862
15
+ 3 O3 12.3640 6.6420 26.1070 O.co2 1 IBC -0.5641
16
+ 4 C10 13.1520 6.8720 23.8240 C.3 1 IBC 0.0348
17
+ 5 N2 11.6850 7.1740 23.5420 N.4 1 IBC 0.2339
18
+ 6 C9 14.0900 8.0690 23.4630 C.3 1 IBC 0.0203
19
+ 7 C4 13.8860 8.6340 22.0520 C.2 1 IBC -0.0716
20
+ 8 C1 14.1520 7.7710 20.8880 C.2 1 IBC 0.0570
21
+ 9 C5 13.3980 9.9060 21.9650 C.2 1 IBC -0.1156
22
+ 10 C6 13.0580 10.7310 20.7270 C.3 1 IBC -0.0455
23
+ 11 C7 12.1430 10.0280 19.7130 C.3 1 IBC -0.0316
24
+ 12 C8 12.7920 8.8900 18.8830 C.3 1 IBC 0.0290
25
+ 13 C3 13.6830 7.9160 19.5900 C.2 1 IBC 0.1489
26
+ 14 O1 14.1260 6.9320 18.7880 O.3 1 IBC -0.1575
27
+ 15 N1 14.9690 6.0530 19.5750 N.am 1 IBC -0.1323
28
+ 16 C2 14.9910 6.5390 20.8350 C.2 1 IBC 0.1962
29
+ 17 O2 15.6350 6.0080 21.7880 O.2 1 IBC -0.4199
30
+ 18 H1 13.4401 6.0065 23.2092 H 1 IBC 0.1045
31
+ 19 H2 11.5698 7.3988 22.5662 H 1 IBC 0.2011
32
+ 20 H3 11.3889 7.9565 24.1042 H 1 IBC 0.2011
33
+ 21 H4 11.1260 6.3665 23.7690 H 1 IBC 0.2011
34
+ 22 H5 15.1319 7.7270 23.5487 H 1 IBC 0.0460
35
+ 23 H6 13.9089 8.8777 24.1863 H 1 IBC 0.0460
36
+ 24 H7 13.2263 10.4046 22.9178 H 1 IBC 0.0223
37
+ 25 H8 13.9989 10.9872 20.2180 H 1 IBC 0.0347
38
+ 26 H9 12.5571 11.6528 21.0576 H 1 IBC 0.0347
39
+ 27 H10 11.7740 10.7887 19.0094 H 1 IBC 0.0314
40
+ 28 H11 11.2951 9.5986 20.2667 H 1 IBC 0.0314
41
+ 29 H12 13.3910 9.3646 18.0919 H 1 IBC 0.0542
42
+ 30 H13 11.9745 8.3122 18.4272 H 1 IBC 0.0542
43
+ 31 H14 15.4458 5.2379 19.2458 H 1 IBC 0.2330
44
+ @<TRIPOS>BOND
45
+ 1 1 2 ar
46
+ 2 2 3 ar
47
+ 3 2 4 1
48
+ 4 4 5 1
49
+ 5 4 6 1
50
+ 6 6 7 1
51
+ 7 7 8 1
52
+ 8 7 9 2
53
+ 9 8 13 2
54
+ 10 8 16 1
55
+ 11 9 10 1
56
+ 12 10 11 1
57
+ 13 11 12 1
58
+ 14 12 13 1
59
+ 15 13 14 1
60
+ 16 14 15 1
61
+ 17 15 16 am
62
+ 18 16 17 2
63
+ 19 4 18 1
64
+ 20 5 19 1
65
+ 21 5 20 1
66
+ 22 5 21 1
67
+ 23 6 22 1
68
+ 24 6 23 1
69
+ 25 9 24 1
70
+ 26 10 25 1
71
+ 27 10 26 1
72
+ 28 11 27 1
73
+ 29 11 28 1
74
+ 30 12 29 1
75
+ 31 12 30 1
76
+ 32 15 31 1
77
+ @<TRIPOS>SUBSTRUCTURE
78
+ 1 IBC 1
79
+
1wvj/1wvj_ligand.sdf ADDED
@@ -0,0 +1,71 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1wvj_ligand
2
+ -I-interpret-
3
+
4
+ 32 33 0 0 0 0 0 0 0 0999 V2000
5
+ 14.5280 6.1050 25.6950 O 0 0 0 0 0
6
+ 13.3860 6.5150 25.3340 C 0 0 0 0 0
7
+ 12.3640 6.6420 26.1070 O 0 0 0 0 0
8
+ 13.1520 6.8720 23.8240 C 0 0 0 0 0
9
+ 11.6850 7.1740 23.5420 N 0 3 0 0 0
10
+ 14.0900 8.0690 23.4630 C 0 0 0 0 0
11
+ 13.8860 8.6340 22.0520 C 0 0 0 0 0
12
+ 14.1520 7.7710 20.8880 C 0 0 0 0 0
13
+ 13.3980 9.9060 21.9650 C 0 0 0 0 0
14
+ 13.0580 10.7310 20.7270 C 0 0 0 0 0
15
+ 12.1430 10.0280 19.7130 C 0 0 0 0 0
16
+ 12.7920 8.8900 18.8830 C 0 0 0 0 0
17
+ 13.6830 7.9160 19.5900 C 0 0 0 0 0
18
+ 14.1260 6.9320 18.7880 O 0 0 0 0 0
19
+ 14.9690 6.0530 19.5750 N 0 0 0 0 0
20
+ 14.9910 6.5390 20.8350 C 0 0 0 0 0
21
+ 15.6350 6.0080 21.7880 O 0 0 0 0 0
22
+ 11.6184 6.9694 25.5986 H 0 0 0 0 0
23
+ 13.3990 6.0193 23.1915 H 0 0 0 0 0
24
+ 11.1180 6.3644 23.7937 H 0 0 0 0 0
25
+ 11.3928 7.9802 24.0943 H 0 0 0 0 0
26
+ 11.5659 7.3788 22.5499 H 0 0 0 0 0
27
+ 15.1138 7.6983 23.5132 H 0 0 0 0 0
28
+ 13.8653 8.8729 24.1640 H 0 0 0 0 0
29
+ 13.2262 10.4050 22.9187 H 0 0 0 0 0
30
+ 13.9986 10.9346 20.2153 H 0 0 0 0 0
31
+ 12.5238 11.6155 21.0740 H 0 0 0 0 0
32
+ 11.8369 10.7913 18.9976 H 0 0 0 0 0
33
+ 11.3437 9.5657 20.2923 H 0 0 0 0 0
34
+ 13.4336 9.3927 18.1593 H 0 0 0 0 0
35
+ 11.9580 8.2964 18.5087 H 0 0 0 0 0
36
+ 15.4553 5.2216 19.2392 H 0 0 0 0 0
37
+ 1 2 2 0 0 0
38
+ 2 3 1 0 0 0
39
+ 2 4 1 0 0 0
40
+ 4 5 1 0 0 0
41
+ 4 6 1 0 0 0
42
+ 6 7 1 0 0 0
43
+ 7 8 1 0 0 0
44
+ 7 9 2 0 0 0
45
+ 8 13 2 0 0 0
46
+ 8 16 1 0 0 0
47
+ 9 10 1 0 0 0
48
+ 10 11 1 0 0 0
49
+ 11 12 1 0 0 0
50
+ 12 13 1 0 0 0
51
+ 13 14 1 0 0 0
52
+ 14 15 1 0 0 0
53
+ 15 16 1 0 0 0
54
+ 16 17 2 0 0 0
55
+ 3 18 1 0 0 0
56
+ 4 19 1 0 0 0
57
+ 5 20 1 0 0 0
58
+ 5 21 1 0 0 0
59
+ 5 22 1 0 0 0
60
+ 6 23 1 0 0 0
61
+ 6 24 1 0 0 0
62
+ 9 25 1 0 0 0
63
+ 10 26 1 0 0 0
64
+ 10 27 1 0 0 0
65
+ 11 28 1 0 0 0
66
+ 11 29 1 0 0 0
67
+ 12 30 1 0 0 0
68
+ 12 31 1 0 0 0
69
+ 15 32 1 0 0 0
70
+ M END
71
+ $$$$
1wvj/1wvj_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1wvj/1wvj_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1zd2/1zd2_ligand.mol2 ADDED
@@ -0,0 +1,74 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:55 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1zd2_ligand
7
+ 29 29 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 -18.0030 -9.6450 67.3740 C.3 1 NC3 0.0424
14
+ 2 N2 -18.1280 -9.0860 65.9770 N.am 1 NC3 -0.2701
15
+ 3 C3 -17.3100 -8.1030 65.3770 C.2 1 NC3 0.2591
16
+ 4 N4 -17.6550 -7.7520 64.0600 N.am 1 NC3 -0.2603
17
+ 5 C5 -16.9280 -6.7180 63.2580 C.3 1 NC3 0.0836
18
+ 6 C6 -17.5550 -6.6490 61.8440 C.2 1 NC3 0.0568
19
+ 7 O7 -17.1850 -5.5580 61.1550 O.co2 1 NC3 -0.5669
20
+ 8 O8 -16.3860 -7.5550 65.9610 O.2 1 NC3 -0.4007
21
+ 9 O9 -18.2950 -7.4810 61.3710 O.co2 1 NC3 -0.5669
22
+ 10 C10 -18.5360 -11.1100 67.4220 C.3 1 NC3 -0.0301
23
+ 11 C11 -18.4280 -11.7340 68.8430 C.3 1 NC3 -0.0510
24
+ 12 C12 -16.9710 -11.6530 69.3890 C.3 1 NC3 -0.0529
25
+ 13 C13 -16.4270 -10.1930 69.3300 C.3 1 NC3 -0.0510
26
+ 14 C14 -16.5360 -9.6100 67.8950 C.3 1 NC3 -0.0301
27
+ 15 H1 -18.6191 -9.0266 68.0433 H 1 NC3 0.0553
28
+ 16 H2 -18.8705 -9.4513 65.4155 H 1 NC3 0.1848
29
+ 17 H3 -18.4300 -8.2196 63.6349 H 1 NC3 0.1866
30
+ 18 H4 -15.8657 -6.9921 63.1780 H 1 NC3 0.0686
31
+ 19 H5 -17.0179 -5.7383 63.7501 H 1 NC3 0.0686
32
+ 20 H6 -17.9492 -11.7226 66.7217 H 1 NC3 0.0287
33
+ 21 H7 -19.5922 -11.1119 67.1147 H 1 NC3 0.0287
34
+ 22 H8 -18.7342 -12.7894 68.7949 H 1 NC3 0.0266
35
+ 23 H9 -19.0968 -11.1889 69.5253 H 1 NC3 0.0266
36
+ 24 H10 -16.3234 -12.3019 68.7811 H 1 NC3 0.0265
37
+ 25 H11 -16.9595 -11.9982 70.4334 H 1 NC3 0.0265
38
+ 26 H12 -15.3712 -10.1908 69.6387 H 1 NC3 0.0266
39
+ 27 H13 -17.0115 -9.5644 70.0179 H 1 NC3 0.0266
40
+ 28 H14 -16.1852 -8.5675 67.9053 H 1 NC3 0.0287
41
+ 29 H15 -15.9026 -10.2034 67.2192 H 1 NC3 0.0287
42
+ @<TRIPOS>BOND
43
+ 1 1 2 1
44
+ 2 1 10 1
45
+ 3 1 14 1
46
+ 4 2 3 am
47
+ 5 3 4 am
48
+ 6 3 8 2
49
+ 7 4 5 1
50
+ 8 5 6 1
51
+ 9 6 7 ar
52
+ 10 6 9 ar
53
+ 11 10 11 1
54
+ 12 11 12 1
55
+ 13 12 13 1
56
+ 14 13 14 1
57
+ 15 1 15 1
58
+ 16 2 16 1
59
+ 17 4 17 1
60
+ 18 5 18 1
61
+ 19 5 19 1
62
+ 20 10 20 1
63
+ 21 10 21 1
64
+ 22 11 22 1
65
+ 23 11 23 1
66
+ 24 12 24 1
67
+ 25 12 25 1
68
+ 26 13 26 1
69
+ 27 13 27 1
70
+ 28 14 28 1
71
+ 29 14 29 1
72
+ @<TRIPOS>SUBSTRUCTURE
73
+ 1 NC3 1
74
+
1zd2/1zd2_ligand.sdf ADDED
@@ -0,0 +1,66 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1zd2_ligand
2
+ -I-interpret-
3
+
4
+ 30 30 0 0 0 0 0 0 0 0999 V2000
5
+ -18.0030 -9.6450 67.3740 C 0 0 0 0 0
6
+ -18.1280 -9.0860 65.9770 N 0 0 0 0 0
7
+ -17.3100 -8.1030 65.3770 C 0 0 0 0 0
8
+ -17.6550 -7.7520 64.0600 N 0 0 0 0 0
9
+ -16.9280 -6.7180 63.2580 C 0 0 0 0 0
10
+ -17.5550 -6.6490 61.8440 C 0 0 0 0 0
11
+ -17.1850 -5.5580 61.1550 O 0 0 0 0 0
12
+ -16.3860 -7.5550 65.9610 O 0 0 0 0 0
13
+ -18.2950 -7.4810 61.3710 O 0 0 0 0 0
14
+ -18.5360 -11.1100 67.4220 C 0 0 0 0 0
15
+ -18.4280 -11.7340 68.8430 C 0 0 0 0 0
16
+ -16.9710 -11.6530 69.3890 C 0 0 0 0 0
17
+ -16.4270 -10.1930 69.3300 C 0 0 0 0 0
18
+ -16.5360 -9.6100 67.8950 C 0 0 0 0 0
19
+ -18.6044 -9.0099 68.0245 H 0 0 0 0 0
20
+ -18.8853 -9.4586 65.4043 H 0 0 0 0 0
21
+ -18.4455 -8.2290 63.6264 H 0 0 0 0 0
22
+ -15.8739 -6.9847 63.1814 H 0 0 0 0 0
23
+ -17.0113 -5.7470 63.7461 H 0 0 0 0 0
24
+ -16.6002 -5.0224 61.6960 H 0 0 0 0 0
25
+ -17.9316 -11.7112 66.7428 H 0 0 0 0 0
26
+ -19.5886 -11.0954 67.1391 H 0 0 0 0 0
27
+ -18.7181 -12.7830 68.7838 H 0 0 0 0 0
28
+ -19.0816 -11.1788 69.5159 H 0 0 0 0 0
29
+ -16.3330 -12.2871 68.7733 H 0 0 0 0 0
30
+ -16.9700 -11.9829 70.4279 H 0 0 0 0 0
31
+ -15.3772 -10.2010 69.6232 H 0 0 0 0 0
32
+ -17.0200 -9.5736 70.0029 H 0 0 0 0 0
33
+ -16.2026 -8.5725 67.9178 H 0 0 0 0 0
34
+ -15.9190 -10.2138 67.2295 H 0 0 0 0 0
35
+ 1 2 1 0 0 0
36
+ 1 10 1 0 0 0
37
+ 1 14 1 0 0 0
38
+ 2 3 1 0 0 0
39
+ 3 4 1 0 0 0
40
+ 3 8 2 0 0 0
41
+ 4 5 1 0 0 0
42
+ 5 6 1 0 0 0
43
+ 6 7 1 0 0 0
44
+ 6 9 2 0 0 0
45
+ 10 11 1 0 0 0
46
+ 11 12 1 0 0 0
47
+ 12 13 1 0 0 0
48
+ 13 14 1 0 0 0
49
+ 1 15 1 0 0 0
50
+ 2 16 1 0 0 0
51
+ 4 17 1 0 0 0
52
+ 5 18 1 0 0 0
53
+ 5 19 1 0 0 0
54
+ 7 20 1 0 0 0
55
+ 10 21 1 0 0 0
56
+ 10 22 1 0 0 0
57
+ 11 23 1 0 0 0
58
+ 11 24 1 0 0 0
59
+ 12 25 1 0 0 0
60
+ 12 26 1 0 0 0
61
+ 13 27 1 0 0 0
62
+ 13 28 1 0 0 0
63
+ 14 29 1 0 0 0
64
+ 14 30 1 0 0 0
65
+ M END
66
+ $$$$
1zd2/1zd2_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1zd2/1zd2_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1zm7/1zm7_ligand.mol2 ADDED
@@ -0,0 +1,101 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:53 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1zm7_ligand
7
+ 42 43 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 PA 36.0040 18.4750 11.8320 P.3 1 TTP 0.3266
14
+ 2 O1A 35.7320 17.3920 12.7860 O.co2 1 TTP -0.5692
15
+ 3 O2A 34.9970 19.5550 11.7800 O.co2 1 TTP -0.5692
16
+ 4 O3A 37.4240 19.0920 12.2170 O.3 1 TTP -0.1171
17
+ 5 PB 38.1170 20.3990 11.5540 P.3 1 TTP 0.3553
18
+ 6 O1B 39.4720 20.3220 12.1240 O.co2 1 TTP -0.5652
19
+ 7 O2B 37.9480 20.3850 10.0860 O.co2 1 TTP -0.5652
20
+ 8 O3B 37.2980 21.6030 12.2380 O.3 1 TTP -0.1546
21
+ 9 PG 37.8480 23.1320 12.5070 P.3 1 TTP 0.1879
22
+ 10 O1G 38.3450 23.6980 11.2530 O.co2 1 TTP -0.6091
23
+ 11 O2G 36.6190 23.8010 13.0190 O.co2 1 TTP -0.6091
24
+ 12 O3G 38.8970 23.0560 13.5290 O.co2 1 TTP -0.6091
25
+ 13 O5 36.1560 17.9420 10.3280 O.3 1 TTP -0.2441
26
+ 14 C5 37.1600 16.9600 10.0970 C.3 1 TTP 0.1130
27
+ 15 C4 36.9950 16.1600 8.9440 C.3 1 TTP 0.1163
28
+ 16 O4 36.4270 14.8860 9.2770 O.3 1 TTP -0.3395
29
+ 17 C3 36.1040 16.7280 8.0180 C.3 1 TTP 0.0889
30
+ 18 O3 36.6070 16.4130 6.7100 O.3 1 TTP -0.3890
31
+ 19 C2 34.8360 16.1180 8.2820 C.3 1 TTP 0.0308
32
+ 20 C1 35.1310 14.7920 8.6860 C.3 1 TTP 0.1757
33
+ 21 N1 34.2670 14.1780 9.5780 N.am 1 TTP -0.1736
34
+ 22 C2 33.4350 13.1550 9.1810 C.2 1 TTP 0.3265
35
+ 23 O2 33.4210 12.7730 8.0130 O.2 1 TTP -0.3843
36
+ 24 N3 32.6120 12.5110 10.1100 N.am 1 TTP -0.1859
37
+ 25 C4 32.5840 12.9090 11.4420 C.2 1 TTP 0.1930
38
+ 26 O4 31.9980 12.1910 12.2790 O.2 1 TTP -0.4079
39
+ 27 C5 33.4090 13.9710 11.8560 C.2 1 TTP 0.0225
40
+ 28 C5M 33.4120 14.4550 13.3190 C.3 1 TTP -0.0437
41
+ 29 C6 34.2430 14.5690 10.9090 C.2 1 TTP 0.0524
42
+ 30 H1 37.1823 16.2907 10.9697 H 1 TTP 0.0648
43
+ 31 H2 38.1251 17.4805 10.0093 H 1 TTP 0.0648
44
+ 32 H3 37.9790 16.0204 8.4726 H 1 TTP 0.0650
45
+ 33 H4 36.0353 17.8188 8.1424 H 1 TTP 0.0622
46
+ 34 H5 37.4775 16.7802 6.6098 H 1 TTP 0.2099
47
+ 35 H6 34.2147 16.1141 7.3743 H 1 TTP 0.0344
48
+ 36 H7 34.3099 16.6563 9.0842 H 1 TTP 0.0344
49
+ 37 H8 35.1731 14.1606 7.7862 H 1 TTP 0.0959
50
+ 38 H9 32.0339 11.7516 9.8115 H 1 TTP 0.2259
51
+ 39 H10 34.1221 15.2879 13.4282 H 1 TTP 0.0296
52
+ 40 H11 33.7132 13.6276 13.9783 H 1 TTP 0.0296
53
+ 41 H12 32.4029 14.7950 13.5948 H 1 TTP 0.0296
54
+ 42 H13 34.9016 15.3754 11.2283 H 1 TTP 0.1011
55
+ @<TRIPOS>BOND
56
+ 1 1 2 ar
57
+ 2 1 3 ar
58
+ 3 1 4 1
59
+ 4 1 13 1
60
+ 5 4 5 1
61
+ 6 5 6 ar
62
+ 7 5 7 ar
63
+ 8 5 8 1
64
+ 9 8 9 1
65
+ 10 9 10 ar
66
+ 11 9 11 ar
67
+ 12 9 12 ar
68
+ 13 13 14 1
69
+ 14 14 15 1
70
+ 15 15 16 1
71
+ 16 15 17 1
72
+ 17 16 20 1
73
+ 18 17 18 1
74
+ 19 17 19 1
75
+ 20 19 20 1
76
+ 21 20 21 1
77
+ 22 21 22 am
78
+ 23 21 29 1
79
+ 24 22 23 2
80
+ 25 22 24 am
81
+ 26 24 25 am
82
+ 27 25 26 2
83
+ 28 25 27 1
84
+ 29 27 28 1
85
+ 30 27 29 2
86
+ 31 14 30 1
87
+ 32 14 31 1
88
+ 33 15 32 1
89
+ 34 17 33 1
90
+ 35 18 34 1
91
+ 36 19 35 1
92
+ 37 19 36 1
93
+ 38 20 37 1
94
+ 39 24 38 1
95
+ 40 28 39 1
96
+ 41 28 40 1
97
+ 42 28 41 1
98
+ 43 29 42 1
99
+ @<TRIPOS>SUBSTRUCTURE
100
+ 1 TTP 1
101
+
1zm7/1zm7_ligand.sdf ADDED
@@ -0,0 +1,99 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1zm7_ligand
2
+ -I-interpret-
3
+
4
+ 46 47 0 0 0 0 0 0 0 0999 V2000
5
+ 36.0040 18.4750 11.8320 P 0 0 0 0 0
6
+ 35.7320 17.3920 12.7860 O 0 0 0 0 0
7
+ 34.9970 19.5550 11.7800 O 0 0 0 0 0
8
+ 37.4240 19.0920 12.2170 O 0 0 0 0 0
9
+ 38.1170 20.3990 11.5540 P 0 0 0 0 0
10
+ 39.4720 20.3220 12.1240 O 0 0 0 0 0
11
+ 37.9480 20.3850 10.0860 O 0 0 0 0 0
12
+ 37.2980 21.6030 12.2380 O 0 0 0 0 0
13
+ 37.8480 23.1320 12.5070 P 0 0 0 0 0
14
+ 38.3450 23.6980 11.2530 O 0 0 0 0 0
15
+ 36.6190 23.8010 13.0190 O 0 0 0 0 0
16
+ 38.8970 23.0560 13.5290 O 0 0 0 0 0
17
+ 36.1560 17.9420 10.3280 O 0 0 0 0 0
18
+ 37.1600 16.9600 10.0970 C 0 0 0 0 0
19
+ 36.9950 16.1600 8.9440 C 0 0 0 0 0
20
+ 36.4270 14.8860 9.2770 O 0 0 0 0 0
21
+ 36.1040 16.7280 8.0180 C 0 0 0 0 0
22
+ 36.6070 16.4130 6.7100 O 0 0 0 0 0
23
+ 34.8360 16.1180 8.2820 C 0 0 0 0 0
24
+ 35.1310 14.7920 8.6860 C 0 0 0 0 0
25
+ 34.2670 14.1780 9.5780 N 0 0 0 0 0
26
+ 33.4350 13.1550 9.1810 C 0 0 0 0 0
27
+ 33.4210 12.7730 8.0130 O 0 0 0 0 0
28
+ 32.6120 12.5110 10.1100 N 0 0 0 0 0
29
+ 32.5840 12.9090 11.4420 C 0 0 0 0 0
30
+ 31.9980 12.1910 12.2790 O 0 0 0 0 0
31
+ 33.4090 13.9710 11.8560 C 0 0 0 0 0
32
+ 33.4120 14.4550 13.3190 C 0 0 0 0 0
33
+ 34.2430 14.5690 10.9090 C 0 0 0 0 0
34
+ 35.2647 20.2096 11.1308 H 0 0 0 0 0
35
+ 37.0138 20.4411 9.8720 H 0 0 0 0 0
36
+ 36.3472 23.3837 13.8397 H 0 0 0 0 0
37
+ 38.5318 22.6806 14.3335 H 0 0 0 0 0
38
+ 37.1226 16.2798 10.9479 H 0 0 0 0 0
39
+ 38.0936 17.5053 9.9586 H 0 0 0 0 0
40
+ 37.9944 16.0702 8.5183 H 0 0 0 0 0
41
+ 36.0022 17.8110 8.0873 H 0 0 0 0 0
42
+ 36.0229 16.7856 6.0455 H 0 0 0 0 0
43
+ 34.1939 16.1339 7.4014 H 0 0 0 0 0
44
+ 34.2858 16.6575 9.0529 H 0 0 0 0 0
45
+ 35.0443 14.1558 7.8052 H 0 0 0 0 0
46
+ 32.0224 11.7364 9.8055 H 0 0 0 0 0
47
+ 34.4103 14.3320 13.7390 H 0 0 0 0 0
48
+ 33.1293 15.5071 13.3529 H 0 0 0 0 0
49
+ 32.6986 13.8670 13.8964 H 0 0 0 0 0
50
+ 34.9022 15.3761 11.2286 H 0 0 0 0 0
51
+ 1 2 2 0 0 0
52
+ 1 3 1 0 0 0
53
+ 1 4 1 0 0 0
54
+ 1 13 1 0 0 0
55
+ 4 5 1 0 0 0
56
+ 5 6 2 0 0 0
57
+ 5 7 1 0 0 0
58
+ 5 8 1 0 0 0
59
+ 8 9 1 0 0 0
60
+ 9 10 2 0 0 0
61
+ 9 11 1 0 0 0
62
+ 9 12 1 0 0 0
63
+ 13 14 1 0 0 0
64
+ 14 15 1 0 0 0
65
+ 15 16 1 0 0 0
66
+ 15 17 1 0 0 0
67
+ 16 20 1 0 0 0
68
+ 17 18 1 0 0 0
69
+ 17 19 1 0 0 0
70
+ 19 20 1 0 0 0
71
+ 20 21 1 0 0 0
72
+ 21 22 1 0 0 0
73
+ 21 29 1 0 0 0
74
+ 22 23 2 0 0 0
75
+ 22 24 1 0 0 0
76
+ 24 25 1 0 0 0
77
+ 25 26 2 0 0 0
78
+ 25 27 1 0 0 0
79
+ 27 28 1 0 0 0
80
+ 27 29 2 0 0 0
81
+ 3 30 1 0 0 0
82
+ 7 31 1 0 0 0
83
+ 11 32 1 0 0 0
84
+ 12 33 1 0 0 0
85
+ 14 34 1 0 0 0
86
+ 14 35 1 0 0 0
87
+ 15 36 1 0 0 0
88
+ 17 37 1 0 0 0
89
+ 18 38 1 0 0 0
90
+ 19 39 1 0 0 0
91
+ 19 40 1 0 0 0
92
+ 20 41 1 0 0 0
93
+ 24 42 1 0 0 0
94
+ 28 43 1 0 0 0
95
+ 28 44 1 0 0 0
96
+ 28 45 1 0 0 0
97
+ 29 46 1 0 0 0
98
+ M END
99
+ $$$$