Add batch 80
Browse filesThis view is limited to 50 files because it contains too many changes. See raw diff
- 1dwc/1dwc_ligand.mol2 +160 -0
- 1dwc/1dwc_ligand.sdf +150 -0
- 1dwc/1dwc_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1dwc/1dwc_protein_processed_fix.pdb +0 -0
- 1e9h/1e9h_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1e9h/1e9h_protein_processed_fix.pdb +0 -0
- 1g53/1g53_ligand.mol2 +85 -0
- 1g53/1g53_ligand.sdf +75 -0
- 1g53/1g53_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1g53/1g53_protein_processed_fix.pdb +0 -0
- 1i9m/1i9m_ligand.mol2 +85 -0
- 1i9m/1i9m_ligand.sdf +75 -0
- 1i9m/1i9m_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1i9m/1i9m_protein_processed_fix.pdb +0 -0
- 1jjk/1jjk_ligand.mol2 +83 -0
- 1jjk/1jjk_ligand.sdf +77 -0
- 1jjk/1jjk_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1jjk/1jjk_protein_processed_fix.pdb +0 -0
- 1jqy/1jqy_ligand.mol2 +144 -0
- 1jqy/1jqy_ligand.sdf +134 -0
- 1jqy/1jqy_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1jqy/1jqy_protein_processed_fix.pdb +0 -0
- 1m7q/1m7q_ligand.mol2 +124 -0
- 1m7q/1m7q_ligand.sdf +114 -0
- 1m7q/1m7q_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1m7q/1m7q_protein_processed_fix.pdb +0 -0
- 1ndw/1ndw_ligand.mol2 +89 -0
- 1ndw/1ndw_ligand.sdf +79 -0
- 1ndw/1ndw_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1ndw/1ndw_protein_processed_fix.pdb +0 -0
- 1o2z/1o2z_ligand.mol2 +131 -0
- 1o2z/1o2z_ligand.sdf +121 -0
- 1o2z/1o2z_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1o2z/1o2z_protein_processed_fix.pdb +0 -0
- 1q3d/1q3d_ligand.mol2 +147 -0
- 1q3d/1q3d_ligand.sdf +137 -0
- 1q3d/1q3d_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1q3d/1q3d_protein_processed_fix.pdb +0 -0
- 1qja/1qja_ligand.mol2 +304 -0
- 1qja/1qja_ligand.sdf +294 -0
- 1qja/1qja_protein_fix.pdb +0 -0
- 1ros/1ros_ligand.mol2 +137 -0
- 1ros/1ros_ligand.sdf +129 -0
- 1ros/1ros_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1ros/1ros_protein_processed_fix.pdb +0 -0
- 1rwx/1rwx_ligand.mol2 +153 -0
- 1rwx/1rwx_ligand.sdf +145 -0
- 1rwx/1rwx_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1rwx/1rwx_protein_processed_fix.pdb +0 -0
- 1s9v/1s9v_ligand.mol2 +322 -0
1dwc/1dwc_ligand.mol2
ADDED
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@@ -0,0 +1,160 @@
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| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:45 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1dwc_ligand
|
| 7 |
+
71 73 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 29.5620 11.9600 25.3330 C.ar 1 MIT 0.1188
|
| 14 |
+
2 C2 29.3790 11.3580 24.1210 C.ar 1 MIT -0.0540
|
| 15 |
+
3 C3 30.1090 10.2040 23.8000 C.ar 1 MIT -0.0801
|
| 16 |
+
4 C4 31.0580 9.6760 24.6800 C.ar 1 MIT -0.0717
|
| 17 |
+
5 C5 31.3110 10.3570 25.8650 C.ar 1 MIT -0.0225
|
| 18 |
+
6 C6 32.2630 9.8270 26.8440 C.3 1 MIT -0.0183
|
| 19 |
+
7 C7 32.8640 10.9560 27.6000 C.3 1 MIT -0.0168
|
| 20 |
+
8 C8 31.7960 11.7570 28.2400 C.3 1 MIT 0.0265
|
| 21 |
+
9 N9 30.8260 12.2470 27.3000 N.pl3 1 MIT -0.3240
|
| 22 |
+
10 C10 30.5960 11.5460 26.2180 C.ar 1 MIT 0.0670
|
| 23 |
+
11 S11 28.7520 13.5130 25.6380 S.o2 1 MIT 0.0651
|
| 24 |
+
12 N12 29.7320 14.8200 25.1830 N.am 1 MIT -0.2273
|
| 25 |
+
13 C13 30.4930 14.8340 23.9360 C.3 1 MIT 0.1265
|
| 26 |
+
14 C14 31.8340 14.1520 24.1210 C.2 1 MIT 0.2020
|
| 27 |
+
15 O15 32.5200 14.2960 25.1110 O.2 1 MIT -0.3947
|
| 28 |
+
16 C16 30.7090 16.2410 23.4460 C.3 1 MIT -0.0128
|
| 29 |
+
17 C17 30.9130 17.1700 24.5960 C.3 1 MIT -0.0160
|
| 30 |
+
18 C18 31.3610 18.5140 24.0090 C.3 1 MIT 0.0627
|
| 31 |
+
19 N19 31.5800 19.5010 25.0670 N.pl3 1 MIT -0.2723
|
| 32 |
+
20 C20 32.8380 19.8780 25.3590 C.cat 1 MIT 0.2882
|
| 33 |
+
21 N21 33.8690 19.3020 24.6870 N.pl3 1 MIT -0.2849
|
| 34 |
+
22 N22 33.0480 20.7010 26.4060 N.pl3 1 MIT -0.2849
|
| 35 |
+
23 C23 33.7940 10.4240 28.6730 C.3 1 MIT -0.0591
|
| 36 |
+
24 O24 28.5540 13.6490 27.0570 O.2 1 MIT -0.1523
|
| 37 |
+
25 O25 27.6690 13.3990 24.6800 O.2 1 MIT -0.1523
|
| 38 |
+
26 N26 32.3370 13.5310 23.0090 N.am 1 MIT -0.2559
|
| 39 |
+
27 C27 31.6320 13.5940 21.7350 C.3 1 MIT 0.0973
|
| 40 |
+
28 C28 31.5630 12.2080 21.0910 C.3 1 MIT -0.0151
|
| 41 |
+
29 C29 32.9310 11.6240 21.0310 C.3 1 MIT -0.0384
|
| 42 |
+
30 C30 33.5710 11.5970 22.4090 C.3 1 MIT -0.0296
|
| 43 |
+
31 C31 33.6280 12.9300 23.0790 C.3 1 MIT 0.0363
|
| 44 |
+
32 C32 32.2420 14.6520 20.8170 C.2 1 MIT 0.0603
|
| 45 |
+
33 O33 31.8780 14.5770 19.6490 O.co2 1 MIT -0.5666
|
| 46 |
+
34 O34 32.5180 15.7230 21.3050 O.co2 1 MIT -0.5666
|
| 47 |
+
35 C35 32.8000 10.2190 20.4830 C.3 1 MIT -0.0622
|
| 48 |
+
36 H1 28.6724 11.7703 23.4098 H 1 MIT 0.0545
|
| 49 |
+
37 H2 29.9336 9.7117 22.8503 H 1 MIT 0.0488
|
| 50 |
+
38 H3 31.5838 8.7579 24.4441 H 1 MIT 0.0519
|
| 51 |
+
39 H4 33.0554 9.2699 26.3227 H 1 MIT 0.0402
|
| 52 |
+
40 H5 31.7395 9.1551 27.5401 H 1 MIT 0.0402
|
| 53 |
+
41 H6 33.4332 11.5933 26.9072 H 1 MIT 0.0336
|
| 54 |
+
42 H7 32.2581 12.6164 28.7478 H 1 MIT 0.0512
|
| 55 |
+
43 H8 31.2806 11.1274 28.9802 H 1 MIT 0.0512
|
| 56 |
+
44 H9 30.3232 13.1291 27.4732 H 1 MIT 0.1734
|
| 57 |
+
45 H10 29.7913 15.6114 25.7915 H 1 MIT 0.1704
|
| 58 |
+
46 H11 29.9202 14.2831 23.1755 H 1 MIT 0.0753
|
| 59 |
+
47 H12 29.8278 16.5637 22.8721 H 1 MIT 0.0309
|
| 60 |
+
48 H13 31.5978 16.2663 22.7984 H 1 MIT 0.0309
|
| 61 |
+
49 H14 31.6877 16.7742 25.2692 H 1 MIT 0.0301
|
| 62 |
+
50 H15 29.9725 17.2951 25.1527 H 1 MIT 0.0301
|
| 63 |
+
51 H16 30.5830 18.8855 23.3259 H 1 MIT 0.0689
|
| 64 |
+
52 H17 32.2988 18.3690 23.4526 H 1 MIT 0.0689
|
| 65 |
+
53 H18 30.7822 19.9014 25.5809 H 1 MIT 0.2642
|
| 66 |
+
54 H19 34.8388 19.5780 24.8970 H 1 MIT 0.2615
|
| 67 |
+
55 H20 33.6807 18.5894 23.9676 H 1 MIT 0.2615
|
| 68 |
+
56 H21 32.2476 21.1240 26.8972 H 1 MIT 0.2615
|
| 69 |
+
57 H22 34.0089 20.9068 26.7147 H 1 MIT 0.2615
|
| 70 |
+
58 H23 34.5907 9.8274 28.2048 H 1 MIT 0.0234
|
| 71 |
+
59 H24 33.2251 9.7923 29.3711 H 1 MIT 0.0234
|
| 72 |
+
60 H25 34.2409 11.2663 29.2215 H 1 MIT 0.0234
|
| 73 |
+
61 H26 30.5982 13.9065 21.9437 H 1 MIT 0.0728
|
| 74 |
+
62 H27 31.1562 12.2959 20.0728 H 1 MIT 0.0308
|
| 75 |
+
63 H28 30.9113 11.5561 21.6912 H 1 MIT 0.0308
|
| 76 |
+
64 H29 33.5586 12.2263 20.3577 H 1 MIT 0.0301
|
| 77 |
+
65 H30 34.5984 11.2178 22.3057 H 1 MIT 0.0287
|
| 78 |
+
66 H31 32.9904 10.9141 23.0466 H 1 MIT 0.0287
|
| 79 |
+
67 H32 33.9209 12.8032 24.1316 H 1 MIT 0.0524
|
| 80 |
+
68 H33 34.3627 13.5700 22.5685 H 1 MIT 0.0524
|
| 81 |
+
69 H34 32.3357 10.2560 19.4865 H 1 MIT 0.0232
|
| 82 |
+
70 H35 32.1720 9.6192 21.1581 H 1 MIT 0.0232
|
| 83 |
+
71 H36 33.7971 9.7609 20.4061 H 1 MIT 0.0232
|
| 84 |
+
@<TRIPOS>BOND
|
| 85 |
+
1 1 2 ar
|
| 86 |
+
2 1 10 ar
|
| 87 |
+
3 1 11 1
|
| 88 |
+
4 2 3 ar
|
| 89 |
+
5 3 4 ar
|
| 90 |
+
6 4 5 ar
|
| 91 |
+
7 5 6 1
|
| 92 |
+
8 5 10 ar
|
| 93 |
+
9 6 7 1
|
| 94 |
+
10 7 8 1
|
| 95 |
+
11 7 23 1
|
| 96 |
+
12 8 9 1
|
| 97 |
+
13 9 10 1
|
| 98 |
+
14 11 12 am
|
| 99 |
+
15 11 24 2
|
| 100 |
+
16 11 25 2
|
| 101 |
+
17 12 13 1
|
| 102 |
+
18 13 14 1
|
| 103 |
+
19 13 16 1
|
| 104 |
+
20 14 15 2
|
| 105 |
+
21 14 26 am
|
| 106 |
+
22 16 17 1
|
| 107 |
+
23 17 18 1
|
| 108 |
+
24 18 19 1
|
| 109 |
+
25 19 20 ar
|
| 110 |
+
26 20 21 ar
|
| 111 |
+
27 20 22 ar
|
| 112 |
+
28 26 27 1
|
| 113 |
+
29 26 31 1
|
| 114 |
+
30 27 28 1
|
| 115 |
+
31 27 32 1
|
| 116 |
+
32 28 29 1
|
| 117 |
+
33 29 30 1
|
| 118 |
+
34 29 35 1
|
| 119 |
+
35 30 31 1
|
| 120 |
+
36 32 33 ar
|
| 121 |
+
37 32 34 ar
|
| 122 |
+
38 2 36 1
|
| 123 |
+
39 3 37 1
|
| 124 |
+
40 4 38 1
|
| 125 |
+
41 6 39 1
|
| 126 |
+
42 6 40 1
|
| 127 |
+
43 7 41 1
|
| 128 |
+
44 8 42 1
|
| 129 |
+
45 8 43 1
|
| 130 |
+
46 9 44 1
|
| 131 |
+
47 12 45 1
|
| 132 |
+
48 13 46 1
|
| 133 |
+
49 16 47 1
|
| 134 |
+
50 16 48 1
|
| 135 |
+
51 17 49 1
|
| 136 |
+
52 17 50 1
|
| 137 |
+
53 18 51 1
|
| 138 |
+
54 18 52 1
|
| 139 |
+
55 19 53 1
|
| 140 |
+
56 21 54 1
|
| 141 |
+
57 21 55 1
|
| 142 |
+
58 22 56 1
|
| 143 |
+
59 22 57 1
|
| 144 |
+
60 23 58 1
|
| 145 |
+
61 23 59 1
|
| 146 |
+
62 23 60 1
|
| 147 |
+
63 27 61 1
|
| 148 |
+
64 28 62 1
|
| 149 |
+
65 28 63 1
|
| 150 |
+
66 29 64 1
|
| 151 |
+
67 30 65 1
|
| 152 |
+
68 30 66 1
|
| 153 |
+
69 31 67 1
|
| 154 |
+
70 31 68 1
|
| 155 |
+
71 35 69 1
|
| 156 |
+
72 35 70 1
|
| 157 |
+
73 35 71 1
|
| 158 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 159 |
+
1 MIT 1
|
| 160 |
+
|
1dwc/1dwc_ligand.sdf
ADDED
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@@ -0,0 +1,150 @@
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| 1 |
+
1dwc_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
71 73 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
29.5620 11.9600 25.3330 C 0 0 0 0 0
|
| 6 |
+
29.3790 11.3580 24.1210 C 0 0 0 0 0
|
| 7 |
+
30.1090 10.2040 23.8000 C 0 0 0 0 0
|
| 8 |
+
31.0580 9.6760 24.6800 C 0 0 0 0 0
|
| 9 |
+
31.3110 10.3570 25.8650 C 0 0 0 0 0
|
| 10 |
+
32.2630 9.8270 26.8440 C 0 0 0 0 0
|
| 11 |
+
32.8640 10.9560 27.6000 C 0 0 0 0 0
|
| 12 |
+
31.7960 11.7570 28.2400 C 0 0 0 0 0
|
| 13 |
+
30.8260 12.2470 27.3000 N 0 0 0 0 0
|
| 14 |
+
30.5960 11.5460 26.2180 C 0 0 0 0 0
|
| 15 |
+
28.7520 13.5130 25.6380 S 0 0 0 0 0
|
| 16 |
+
29.7320 14.8200 25.1830 N 0 0 0 0 0
|
| 17 |
+
30.4930 14.8340 23.9360 C 0 0 0 0 0
|
| 18 |
+
31.8340 14.1520 24.1210 C 0 0 0 0 0
|
| 19 |
+
32.5200 14.2960 25.1110 O 0 0 0 0 0
|
| 20 |
+
30.7090 16.2410 23.4460 C 0 0 0 0 0
|
| 21 |
+
30.9130 17.1700 24.5960 C 0 0 0 0 0
|
| 22 |
+
31.3610 18.5140 24.0090 C 0 0 0 0 0
|
| 23 |
+
31.5800 19.5010 25.0670 N 0 0 0 0 0
|
| 24 |
+
32.8380 19.8780 25.3590 C 0 0 0 0 0
|
| 25 |
+
33.8690 19.3020 24.6870 N 0 0 0 0 0
|
| 26 |
+
33.0480 20.7010 26.4060 N 0 0 0 0 0
|
| 27 |
+
33.7940 10.4240 28.6730 C 0 0 0 0 0
|
| 28 |
+
28.5540 13.6490 27.0570 O 0 0 0 0 0
|
| 29 |
+
27.6690 13.3990 24.6800 O 0 0 0 0 0
|
| 30 |
+
32.3370 13.5310 23.0090 N 0 0 0 0 0
|
| 31 |
+
31.6320 13.5940 21.7350 C 0 0 0 0 0
|
| 32 |
+
31.5630 12.2080 21.0910 C 0 0 0 0 0
|
| 33 |
+
32.9310 11.6240 21.0310 C 0 0 0 0 0
|
| 34 |
+
33.5710 11.5970 22.4090 C 0 0 0 0 0
|
| 35 |
+
33.6280 12.9300 23.0790 C 0 0 0 0 0
|
| 36 |
+
32.2420 14.6520 20.8170 C 0 0 0 0 0
|
| 37 |
+
31.8780 14.5770 19.6490 O 0 0 0 0 0
|
| 38 |
+
32.5180 15.7230 21.3050 O 0 0 0 0 0
|
| 39 |
+
32.8000 10.2190 20.4830 C 0 0 0 0 0
|
| 40 |
+
28.6685 11.7726 23.4059 H 0 0 0 0 0
|
| 41 |
+
29.9326 9.7090 22.8450 H 0 0 0 0 0
|
| 42 |
+
31.5867 8.7528 24.4428 H 0 0 0 0 0
|
| 43 |
+
33.0474 9.2724 26.3290 H 0 0 0 0 0
|
| 44 |
+
31.7461 9.1589 27.5329 H 0 0 0 0 0
|
| 45 |
+
33.4268 11.5815 26.9071 H 0 0 0 0 0
|
| 46 |
+
32.2650 12.6189 28.7146 H 0 0 0 0 0
|
| 47 |
+
31.2765 11.1131 28.9497 H 0 0 0 0 0
|
| 48 |
+
30.3281 13.1206 27.4715 H 0 0 0 0 0
|
| 49 |
+
29.7925 15.6272 25.8036 H 0 0 0 0 0
|
| 50 |
+
29.9120 14.2899 23.1914 H 0 0 0 0 0
|
| 51 |
+
29.8301 16.5594 22.8854 H 0 0 0 0 0
|
| 52 |
+
31.5953 16.2628 22.8119 H 0 0 0 0 0
|
| 53 |
+
31.6643 16.7777 25.2814 H 0 0 0 0 0
|
| 54 |
+
29.9922 17.2855 25.1678 H 0 0 0 0 0
|
| 55 |
+
30.5807 18.8824 23.3430 H 0 0 0 0 0
|
| 56 |
+
32.2966 18.3658 23.4697 H 0 0 0 0 0
|
| 57 |
+
30.7900 19.8976 25.5759 H 0 0 0 0 0
|
| 58 |
+
34.8307 19.4884 24.9714 H 0 0 0 0 0
|
| 59 |
+
33.6813 18.6832 23.8982 H 0 0 0 0 0
|
| 60 |
+
32.2591 21.0285 26.9635 H 0 0 0 0 0
|
| 61 |
+
34.2361 11.2595 29.2157 H 0 0 0 0 0
|
| 62 |
+
33.2291 9.7984 29.3641 H 0 0 0 0 0
|
| 63 |
+
34.5830 9.8330 28.2078 H 0 0 0 0 0
|
| 64 |
+
30.6043 13.9088 21.9161 H 0 0 0 0 0
|
| 65 |
+
31.1588 12.2943 20.0824 H 0 0 0 0 0
|
| 66 |
+
30.9164 11.5618 21.6847 H 0 0 0 0 0
|
| 67 |
+
33.5710 12.2304 20.3901 H 0 0 0 0 0
|
| 68 |
+
34.5982 11.2553 22.2815 H 0 0 0 0 0
|
| 69 |
+
32.9613 10.9462 23.0357 H 0 0 0 0 0
|
| 70 |
+
33.9246 12.8089 24.1209 H 0 0 0 0 0
|
| 71 |
+
34.3600 13.5648 22.5798 H 0 0 0 0 0
|
| 72 |
+
31.7015 13.6595 19.4283 H 0 0 0 0 0
|
| 73 |
+
32.1620 9.6310 21.1428 H 0 0 0 0 0
|
| 74 |
+
32.3573 10.2584 19.4877 H 0 0 0 0 0
|
| 75 |
+
33.7867 9.7595 20.4252 H 0 0 0 0 0
|
| 76 |
+
1 2 4 0 0 0
|
| 77 |
+
1 10 4 0 0 0
|
| 78 |
+
1 11 1 0 0 0
|
| 79 |
+
2 3 4 0 0 0
|
| 80 |
+
3 4 4 0 0 0
|
| 81 |
+
4 5 4 0 0 0
|
| 82 |
+
5 6 1 0 0 0
|
| 83 |
+
5 10 4 0 0 0
|
| 84 |
+
6 7 1 0 0 0
|
| 85 |
+
7 8 1 0 0 0
|
| 86 |
+
7 23 1 0 0 0
|
| 87 |
+
8 9 1 0 0 0
|
| 88 |
+
9 10 1 0 0 0
|
| 89 |
+
11 12 1 0 0 0
|
| 90 |
+
11 24 2 0 0 0
|
| 91 |
+
11 25 2 0 0 0
|
| 92 |
+
12 13 1 0 0 0
|
| 93 |
+
13 14 1 0 0 0
|
| 94 |
+
13 16 1 0 0 0
|
| 95 |
+
14 15 2 0 0 0
|
| 96 |
+
14 26 1 0 0 0
|
| 97 |
+
16 17 1 0 0 0
|
| 98 |
+
17 18 1 0 0 0
|
| 99 |
+
18 19 1 0 0 0
|
| 100 |
+
19 20 1 0 0 0
|
| 101 |
+
20 21 1 0 0 0
|
| 102 |
+
20 22 2 0 0 0
|
| 103 |
+
26 27 1 0 0 0
|
| 104 |
+
26 31 1 0 0 0
|
| 105 |
+
27 28 1 0 0 0
|
| 106 |
+
27 32 1 0 0 0
|
| 107 |
+
28 29 1 0 0 0
|
| 108 |
+
29 30 1 0 0 0
|
| 109 |
+
29 35 1 0 0 0
|
| 110 |
+
30 31 1 0 0 0
|
| 111 |
+
32 33 1 0 0 0
|
| 112 |
+
32 34 2 0 0 0
|
| 113 |
+
2 36 1 0 0 0
|
| 114 |
+
3 37 1 0 0 0
|
| 115 |
+
4 38 1 0 0 0
|
| 116 |
+
6 39 1 0 0 0
|
| 117 |
+
6 40 1 0 0 0
|
| 118 |
+
7 41 1 0 0 0
|
| 119 |
+
8 42 1 0 0 0
|
| 120 |
+
8 43 1 0 0 0
|
| 121 |
+
9 44 1 0 0 0
|
| 122 |
+
12 45 1 0 0 0
|
| 123 |
+
13 46 1 0 0 0
|
| 124 |
+
16 47 1 0 0 0
|
| 125 |
+
16 48 1 0 0 0
|
| 126 |
+
17 49 1 0 0 0
|
| 127 |
+
17 50 1 0 0 0
|
| 128 |
+
18 51 1 0 0 0
|
| 129 |
+
18 52 1 0 0 0
|
| 130 |
+
19 53 1 0 0 0
|
| 131 |
+
21 54 1 0 0 0
|
| 132 |
+
21 55 1 0 0 0
|
| 133 |
+
22 56 1 0 0 0
|
| 134 |
+
23 57 1 0 0 0
|
| 135 |
+
23 58 1 0 0 0
|
| 136 |
+
23 59 1 0 0 0
|
| 137 |
+
27 60 1 0 0 0
|
| 138 |
+
28 61 1 0 0 0
|
| 139 |
+
28 62 1 0 0 0
|
| 140 |
+
29 63 1 0 0 0
|
| 141 |
+
30 64 1 0 0 0
|
| 142 |
+
30 65 1 0 0 0
|
| 143 |
+
31 66 1 0 0 0
|
| 144 |
+
31 67 1 0 0 0
|
| 145 |
+
33 68 1 0 0 0
|
| 146 |
+
35 69 1 0 0 0
|
| 147 |
+
35 70 1 0 0 0
|
| 148 |
+
35 71 1 0 0 0
|
| 149 |
+
M END
|
| 150 |
+
$$$$
|
1dwc/1dwc_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1dwc/1dwc_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1e9h/1e9h_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1e9h/1e9h_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1g53/1g53_ligand.mol2
ADDED
|
@@ -0,0 +1,85 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:47 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1g53_ligand
|
| 7 |
+
34 35 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C01 -3.7680 3.4250 14.6740 C.ar 1 F6B -0.0401
|
| 14 |
+
2 C02 -4.1570 2.3160 15.4320 C.ar 1 F6B -0.0295
|
| 15 |
+
3 C03 -5.5080 2.2120 15.8600 C.ar 1 F6B 0.1122
|
| 16 |
+
4 C04 -6.3880 3.2440 15.5080 C.ar 1 F6B -0.0295
|
| 17 |
+
5 C05 -5.9630 4.3370 14.7630 C.ar 1 F6B -0.0401
|
| 18 |
+
6 C06 -4.6610 4.4450 14.3310 C.ar 1 F6B 0.0501
|
| 19 |
+
7 C07 -4.2310 5.6510 13.4910 C.2 1 F6B 0.2066
|
| 20 |
+
8 O08 -5.1200 6.4610 13.2620 O.2 1 F6B -0.3845
|
| 21 |
+
9 N09 -2.9350 5.9180 12.9430 N.am 1 F6B -0.2760
|
| 22 |
+
10 C10 -2.6530 7.3290 12.7280 C.3 1 F6B 0.0656
|
| 23 |
+
11 S11 -6.0100 0.7770 16.8160 S.o2 1 F6B 0.0677
|
| 24 |
+
12 NP2 -5.5210 -0.6150 16.0610 N.am 1 F6B -0.2605
|
| 25 |
+
13 O13 -7.4390 1.0090 16.9510 O.2 1 F6B -0.1499
|
| 26 |
+
14 O14 -5.3740 0.9890 18.1060 O.2 1 F6B -0.1499
|
| 27 |
+
15 C15 -1.5610 7.9550 13.3490 C.ar 1 F6B 0.0461
|
| 28 |
+
16 C16 -0.2950 7.9540 12.6830 C.ar 1 F6B 0.1334
|
| 29 |
+
17 C17 0.8120 8.6020 13.3330 C.ar 1 F6B -0.0388
|
| 30 |
+
18 C18 0.6240 9.2310 14.6240 C.ar 1 F6B -0.0723
|
| 31 |
+
19 C19 -0.6590 9.2190 15.2750 C.ar 1 F6B -0.0388
|
| 32 |
+
20 C20 -1.7460 8.5840 14.6450 C.ar 1 F6B 0.1334
|
| 33 |
+
21 F21 -0.1380 7.3680 11.4880 F 1 F6B -0.1902
|
| 34 |
+
22 F22 -2.9340 8.5820 15.2660 F 1 F6B -0.1902
|
| 35 |
+
23 H1 -2.7389 3.4964 14.3409 H 1 F6B 0.0670
|
| 36 |
+
24 H2 -3.4381 1.5466 15.6894 H 1 F6B 0.0649
|
| 37 |
+
25 H3 -7.4234 3.1884 15.8240 H 1 F6B 0.0649
|
| 38 |
+
26 H4 -6.6710 5.1201 14.5172 H 1 F6B 0.0670
|
| 39 |
+
27 H5 -2.2789 5.1951 12.7263 H 1 F6B 0.1869
|
| 40 |
+
28 H6 -3.5506 7.8786 13.0478 H 1 F6B 0.0667
|
| 41 |
+
29 H7 -2.5111 7.4571 11.6448 H 1 F6B 0.0667
|
| 42 |
+
30 H8 -5.7258 -1.5042 16.4702 H 1 F6B 0.1635
|
| 43 |
+
31 H9 -5.0212 -0.5657 15.1963 H 1 F6B 0.1635
|
| 44 |
+
32 H10 1.7859 8.6197 12.8574 H 1 F6B 0.0551
|
| 45 |
+
33 H11 1.4630 9.7184 15.1073 H 1 F6B 0.0539
|
| 46 |
+
34 H12 -0.7873 9.6941 16.2408 H 1 F6B 0.0551
|
| 47 |
+
@<TRIPOS>BOND
|
| 48 |
+
1 1 6 ar
|
| 49 |
+
2 1 2 ar
|
| 50 |
+
3 2 3 ar
|
| 51 |
+
4 3 11 1
|
| 52 |
+
5 3 4 ar
|
| 53 |
+
6 4 5 ar
|
| 54 |
+
7 5 6 ar
|
| 55 |
+
8 6 7 1
|
| 56 |
+
9 7 9 am
|
| 57 |
+
10 7 8 2
|
| 58 |
+
11 9 10 1
|
| 59 |
+
12 10 15 1
|
| 60 |
+
13 15 20 ar
|
| 61 |
+
14 15 16 ar
|
| 62 |
+
15 16 17 ar
|
| 63 |
+
16 17 18 ar
|
| 64 |
+
17 18 19 ar
|
| 65 |
+
18 19 20 ar
|
| 66 |
+
19 11 14 2
|
| 67 |
+
20 11 13 2
|
| 68 |
+
21 11 12 am
|
| 69 |
+
22 20 22 1
|
| 70 |
+
23 16 21 1
|
| 71 |
+
24 1 23 1
|
| 72 |
+
25 2 24 1
|
| 73 |
+
26 4 25 1
|
| 74 |
+
27 5 26 1
|
| 75 |
+
28 9 27 1
|
| 76 |
+
29 10 28 1
|
| 77 |
+
30 10 29 1
|
| 78 |
+
31 12 30 1
|
| 79 |
+
32 12 31 1
|
| 80 |
+
33 17 32 1
|
| 81 |
+
34 18 33 1
|
| 82 |
+
35 19 34 1
|
| 83 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 84 |
+
1 F6B 1
|
| 85 |
+
|
1g53/1g53_ligand.sdf
ADDED
|
@@ -0,0 +1,75 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1g53_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
34 35 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-3.7680 3.4250 14.6740 C 0 0 0 0 0
|
| 6 |
+
-4.1570 2.3160 15.4320 C 0 0 0 0 0
|
| 7 |
+
-5.5080 2.2120 15.8600 C 0 0 0 0 0
|
| 8 |
+
-6.3880 3.2440 15.5080 C 0 0 0 0 0
|
| 9 |
+
-5.9630 4.3370 14.7630 C 0 0 0 0 0
|
| 10 |
+
-4.6610 4.4450 14.3310 C 0 0 0 0 0
|
| 11 |
+
-4.2310 5.6510 13.4910 C 0 0 0 0 0
|
| 12 |
+
-5.1200 6.4610 13.2620 O 0 0 0 0 0
|
| 13 |
+
-2.9350 5.9180 12.9430 N 0 0 0 0 0
|
| 14 |
+
-2.6530 7.3290 12.7280 C 0 0 0 0 0
|
| 15 |
+
-6.0100 0.7770 16.8160 S 0 0 0 0 0
|
| 16 |
+
-5.5210 -0.6150 16.0610 N 0 0 0 0 0
|
| 17 |
+
-7.4390 1.0090 16.9510 O 0 0 0 0 0
|
| 18 |
+
-5.3740 0.9890 18.1060 O 0 0 0 0 0
|
| 19 |
+
-1.5610 7.9550 13.3490 C 0 0 0 0 0
|
| 20 |
+
-0.2950 7.9540 12.6830 C 0 0 0 0 0
|
| 21 |
+
0.8120 8.6020 13.3330 C 0 0 0 0 0
|
| 22 |
+
0.6240 9.2310 14.6240 C 0 0 0 0 0
|
| 23 |
+
-0.6590 9.2190 15.2750 C 0 0 0 0 0
|
| 24 |
+
-1.7460 8.5840 14.6450 C 0 0 0 0 0
|
| 25 |
+
-0.1380 7.3680 11.4880 F 0 0 0 0 0
|
| 26 |
+
-2.9340 8.5820 15.2660 F 0 0 0 0 0
|
| 27 |
+
-2.7332 3.4968 14.3391 H 0 0 0 0 0
|
| 28 |
+
-3.4341 1.5424 15.6908 H 0 0 0 0 0
|
| 29 |
+
-7.4292 3.1881 15.8257 H 0 0 0 0 0
|
| 30 |
+
-6.6750 5.1245 14.5158 H 0 0 0 0 0
|
| 31 |
+
-2.2658 5.1807 12.7220 H 0 0 0 0 0
|
| 32 |
+
-3.5209 7.8373 13.1480 H 0 0 0 0 0
|
| 33 |
+
-2.4218 7.3916 11.6646 H 0 0 0 0 0
|
| 34 |
+
-4.8364 -1.2245 16.5085 H 0 0 0 0 0
|
| 35 |
+
-5.9046 -0.8622 15.1488 H 0 0 0 0 0
|
| 36 |
+
1.7913 8.6198 12.8547 H 0 0 0 0 0
|
| 37 |
+
1.4676 9.7211 15.1100 H 0 0 0 0 0
|
| 38 |
+
-0.7880 9.6968 16.2462 H 0 0 0 0 0
|
| 39 |
+
1 6 4 0 0 0
|
| 40 |
+
1 2 4 0 0 0
|
| 41 |
+
2 3 4 0 0 0
|
| 42 |
+
3 11 1 0 0 0
|
| 43 |
+
3 4 4 0 0 0
|
| 44 |
+
4 5 4 0 0 0
|
| 45 |
+
5 6 4 0 0 0
|
| 46 |
+
6 7 1 0 0 0
|
| 47 |
+
7 9 1 0 0 0
|
| 48 |
+
7 8 2 0 0 0
|
| 49 |
+
9 10 1 0 0 0
|
| 50 |
+
10 15 1 0 0 0
|
| 51 |
+
15 20 4 0 0 0
|
| 52 |
+
15 16 4 0 0 0
|
| 53 |
+
16 17 4 0 0 0
|
| 54 |
+
17 18 4 0 0 0
|
| 55 |
+
18 19 4 0 0 0
|
| 56 |
+
19 20 4 0 0 0
|
| 57 |
+
11 14 2 0 0 0
|
| 58 |
+
11 13 2 0 0 0
|
| 59 |
+
11 12 1 0 0 0
|
| 60 |
+
20 22 1 0 0 0
|
| 61 |
+
16 21 1 0 0 0
|
| 62 |
+
1 23 1 0 0 0
|
| 63 |
+
2 24 1 0 0 0
|
| 64 |
+
4 25 1 0 0 0
|
| 65 |
+
5 26 1 0 0 0
|
| 66 |
+
9 27 1 0 0 0
|
| 67 |
+
10 28 1 0 0 0
|
| 68 |
+
10 29 1 0 0 0
|
| 69 |
+
12 30 1 0 0 0
|
| 70 |
+
12 31 1 0 0 0
|
| 71 |
+
17 32 1 0 0 0
|
| 72 |
+
18 33 1 0 0 0
|
| 73 |
+
19 34 1 0 0 0
|
| 74 |
+
M END
|
| 75 |
+
$$$$
|
1g53/1g53_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1g53/1g53_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1i9m/1i9m_ligand.mol2
ADDED
|
@@ -0,0 +1,85 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:48 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1i9m_ligand
|
| 7 |
+
34 35 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C01 -3.9680 2.8040 14.6740 C.ar 1 INW -0.0401
|
| 14 |
+
2 C02 -4.3270 1.6720 15.4360 C.ar 1 INW -0.0295
|
| 15 |
+
3 C03 -5.7060 1.5440 15.8940 C.ar 1 INW 0.1122
|
| 16 |
+
4 C04 -6.6270 2.5370 15.5880 C.ar 1 INW -0.0295
|
| 17 |
+
5 C05 -6.2270 3.6780 14.8150 C.ar 1 INW -0.0401
|
| 18 |
+
6 C06 -4.9050 3.8160 14.3500 C.ar 1 INW 0.0501
|
| 19 |
+
7 C07 -4.4080 5.0030 13.4890 C.2 1 INW 0.2066
|
| 20 |
+
8 O08 -5.2540 5.9000 13.1880 O.2 1 INW -0.3845
|
| 21 |
+
9 N09 -3.0020 5.0920 13.0130 N.am 1 INW -0.2760
|
| 22 |
+
10 C10 -2.5060 6.2930 12.4110 C.3 1 INW 0.0630
|
| 23 |
+
11 S11 -6.0790 0.0920 16.8130 S.o2 1 INW 0.0677
|
| 24 |
+
12 NP2 -5.6260 -1.3670 16.0730 N.am 1 INW -0.2605
|
| 25 |
+
13 O13 -7.4590 0.3680 16.9980 O.2 1 INW -0.1499
|
| 26 |
+
14 O14 -5.3510 0.4320 18.0720 O.2 1 INW -0.1499
|
| 27 |
+
15 C15 -1.7550 7.1970 13.1670 C.ar 1 INW 0.0088
|
| 28 |
+
16 C16 -1.9520 7.2980 14.6770 C.ar 1 INW 0.1335
|
| 29 |
+
17 C17 -1.1090 8.2910 15.4010 C.ar 1 INW -0.0014
|
| 30 |
+
18 C18 -0.1170 9.1450 14.6790 C.ar 1 INW 0.1231
|
| 31 |
+
19 C19 0.0510 9.0210 13.2010 C.ar 1 INW -0.0389
|
| 32 |
+
20 C20 -0.7530 8.0620 12.4420 C.ar 1 INW -0.0617
|
| 33 |
+
21 F21 0.5680 9.9590 15.3070 F 1 INW -0.1903
|
| 34 |
+
22 F22 -2.7600 6.6110 15.2960 F 1 INW -0.1900
|
| 35 |
+
23 H1 -2.9459 2.9021 14.3265 H 1 INW 0.0670
|
| 36 |
+
24 H2 -3.5922 0.9122 15.6764 H 1 INW 0.0649
|
| 37 |
+
25 H3 -7.6507 2.4501 15.9339 H 1 INW 0.0649
|
| 38 |
+
26 H4 -6.9554 4.4472 14.5850 H 1 INW 0.0670
|
| 39 |
+
27 H5 -2.3954 4.3035 13.1145 H 1 INW 0.1870
|
| 40 |
+
28 H6 -3.3807 6.8439 12.0350 H 1 INW 0.0667
|
| 41 |
+
29 H7 -1.8743 5.9860 11.5645 H 1 INW 0.0667
|
| 42 |
+
30 H8 -5.8041 -2.2371 16.5325 H 1 INW 0.1635
|
| 43 |
+
31 H9 -5.1810 -1.3564 15.1775 H 1 INW 0.1635
|
| 44 |
+
32 H10 -1.2175 8.3963 16.4744 H 1 INW 0.0572
|
| 45 |
+
33 H11 0.7729 9.6450 12.6867 H 1 INW 0.0552
|
| 46 |
+
34 H12 -0.6299 7.9738 11.3686 H 1 INW 0.0537
|
| 47 |
+
@<TRIPOS>BOND
|
| 48 |
+
1 1 2 ar
|
| 49 |
+
2 1 6 ar
|
| 50 |
+
3 2 3 ar
|
| 51 |
+
4 3 4 ar
|
| 52 |
+
5 3 11 1
|
| 53 |
+
6 4 5 ar
|
| 54 |
+
7 5 6 ar
|
| 55 |
+
8 6 7 1
|
| 56 |
+
9 7 8 2
|
| 57 |
+
10 7 9 am
|
| 58 |
+
11 9 10 1
|
| 59 |
+
12 10 15 1
|
| 60 |
+
13 11 12 am
|
| 61 |
+
14 11 13 2
|
| 62 |
+
15 11 14 2
|
| 63 |
+
16 15 16 ar
|
| 64 |
+
17 15 20 ar
|
| 65 |
+
18 16 17 ar
|
| 66 |
+
19 16 22 1
|
| 67 |
+
20 17 18 ar
|
| 68 |
+
21 18 19 ar
|
| 69 |
+
22 18 21 1
|
| 70 |
+
23 19 20 ar
|
| 71 |
+
24 1 23 1
|
| 72 |
+
25 2 24 1
|
| 73 |
+
26 4 25 1
|
| 74 |
+
27 5 26 1
|
| 75 |
+
28 9 27 1
|
| 76 |
+
29 10 28 1
|
| 77 |
+
30 10 29 1
|
| 78 |
+
31 12 30 1
|
| 79 |
+
32 12 31 1
|
| 80 |
+
33 17 32 1
|
| 81 |
+
34 19 33 1
|
| 82 |
+
35 20 34 1
|
| 83 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 84 |
+
1 INW 1
|
| 85 |
+
|
1i9m/1i9m_ligand.sdf
ADDED
|
@@ -0,0 +1,75 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1i9m_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
34 35 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-3.9680 2.8040 14.6740 C 0 0 0 0 0
|
| 6 |
+
-4.3270 1.6720 15.4360 C 0 0 0 0 0
|
| 7 |
+
-5.7060 1.5440 15.8940 C 0 0 0 0 0
|
| 8 |
+
-6.6270 2.5370 15.5880 C 0 0 0 0 0
|
| 9 |
+
-6.2270 3.6780 14.8150 C 0 0 0 0 0
|
| 10 |
+
-4.9050 3.8160 14.3500 C 0 0 0 0 0
|
| 11 |
+
-4.4080 5.0030 13.4890 C 0 0 0 0 0
|
| 12 |
+
-5.2540 5.9000 13.1880 O 0 0 0 0 0
|
| 13 |
+
-3.0020 5.0920 13.0130 N 0 0 0 0 0
|
| 14 |
+
-2.5060 6.2930 12.4110 C 0 0 0 0 0
|
| 15 |
+
-6.0790 0.0920 16.8130 S 0 0 0 0 0
|
| 16 |
+
-5.6260 -1.3670 16.0730 N 0 0 0 0 0
|
| 17 |
+
-7.4590 0.3680 16.9980 O 0 0 0 0 0
|
| 18 |
+
-5.3510 0.4320 18.0720 O 0 0 0 0 0
|
| 19 |
+
-1.7550 7.1970 13.1670 C 0 0 0 0 0
|
| 20 |
+
-1.9520 7.2980 14.6770 C 0 0 0 0 0
|
| 21 |
+
-1.1090 8.2910 15.4010 C 0 0 0 0 0
|
| 22 |
+
-0.1170 9.1450 14.6790 C 0 0 0 0 0
|
| 23 |
+
0.0510 9.0210 13.2010 C 0 0 0 0 0
|
| 24 |
+
-0.7530 8.0620 12.4420 C 0 0 0 0 0
|
| 25 |
+
0.5680 9.9590 15.3070 F 0 0 0 0 0
|
| 26 |
+
-2.7600 6.6110 15.2960 F 0 0 0 0 0
|
| 27 |
+
-2.9402 2.9027 14.3246 H 0 0 0 0 0
|
| 28 |
+
-3.5882 0.9079 15.6777 H 0 0 0 0 0
|
| 29 |
+
-7.6563 2.4497 15.9358 H 0 0 0 0 0
|
| 30 |
+
-6.9594 4.4515 14.5837 H 0 0 0 0 0
|
| 31 |
+
-2.3833 4.2877 13.1166 H 0 0 0 0 0
|
| 32 |
+
-3.4021 6.8485 12.1344 H 0 0 0 0 0
|
| 33 |
+
-1.8182 5.9464 11.6397 H 0 0 0 0 0
|
| 34 |
+
-6.3408 -2.0284 15.7695 H 0 0 0 0 0
|
| 35 |
+
-4.6390 -1.5823 15.9318 H 0 0 0 0 0
|
| 36 |
+
-1.2181 8.3969 16.4803 H 0 0 0 0 0
|
| 37 |
+
0.7769 9.6485 12.6838 H 0 0 0 0 0
|
| 38 |
+
-0.6292 7.9733 11.3627 H 0 0 0 0 0
|
| 39 |
+
1 2 4 0 0 0
|
| 40 |
+
1 6 4 0 0 0
|
| 41 |
+
2 3 4 0 0 0
|
| 42 |
+
3 4 4 0 0 0
|
| 43 |
+
3 11 1 0 0 0
|
| 44 |
+
4 5 4 0 0 0
|
| 45 |
+
5 6 4 0 0 0
|
| 46 |
+
6 7 1 0 0 0
|
| 47 |
+
7 8 2 0 0 0
|
| 48 |
+
7 9 1 0 0 0
|
| 49 |
+
9 10 1 0 0 0
|
| 50 |
+
10 15 1 0 0 0
|
| 51 |
+
11 12 1 0 0 0
|
| 52 |
+
11 13 2 0 0 0
|
| 53 |
+
11 14 2 0 0 0
|
| 54 |
+
15 16 4 0 0 0
|
| 55 |
+
15 20 4 0 0 0
|
| 56 |
+
16 17 4 0 0 0
|
| 57 |
+
16 22 1 0 0 0
|
| 58 |
+
17 18 4 0 0 0
|
| 59 |
+
18 19 4 0 0 0
|
| 60 |
+
18 21 1 0 0 0
|
| 61 |
+
19 20 4 0 0 0
|
| 62 |
+
1 23 1 0 0 0
|
| 63 |
+
2 24 1 0 0 0
|
| 64 |
+
4 25 1 0 0 0
|
| 65 |
+
5 26 1 0 0 0
|
| 66 |
+
9 27 1 0 0 0
|
| 67 |
+
10 28 1 0 0 0
|
| 68 |
+
10 29 1 0 0 0
|
| 69 |
+
12 30 1 0 0 0
|
| 70 |
+
12 31 1 0 0 0
|
| 71 |
+
17 32 1 0 0 0
|
| 72 |
+
19 33 1 0 0 0
|
| 73 |
+
20 34 1 0 0 0
|
| 74 |
+
M END
|
| 75 |
+
$$$$
|
1i9m/1i9m_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1i9m/1i9m_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1jjk/1jjk_ligand.mol2
ADDED
|
@@ -0,0 +1,83 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:48 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1jjk_ligand
|
| 7 |
+
33 34 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 P -19.2480 1.8330 10.2510 P.3 1 BMP 0.2008
|
| 14 |
+
2 N1 -18.4460 -0.7470 16.0780 N.pl3 1 BMP -0.1183
|
| 15 |
+
3 C2 -18.4340 -1.6770 15.0330 C.2 1 BMP 0.3011
|
| 16 |
+
4 O2 -18.2530 -1.3150 13.7640 O.3 1 BMP -0.2624
|
| 17 |
+
5 N3 -18.6180 -3.0180 15.3720 N.2 1 BMP -0.2622
|
| 18 |
+
6 C4 -18.8060 -3.4120 16.6750 C.2 1 BMP 0.0959
|
| 19 |
+
7 O4 -18.9660 -4.6150 16.9330 O.2 1 BMP -0.4482
|
| 20 |
+
8 C5 -18.8120 -2.4190 17.6980 C.2 1 BMP 0.0138
|
| 21 |
+
9 C6 -18.6240 -1.1170 17.3050 C.2 1 BMP 0.2213
|
| 22 |
+
10 O1 -18.6280 -0.1700 18.2910 O.3 1 BMP -0.2865
|
| 23 |
+
11 OP1 -18.6140 0.6440 9.4900 O.co2 1 BMP -0.5537
|
| 24 |
+
12 OP2 -20.7560 1.8640 10.2340 O.co2 1 BMP -0.5537
|
| 25 |
+
13 OP3 -18.6880 3.1380 9.6960 O.co2 1 BMP -0.5537
|
| 26 |
+
14 O5' -18.7390 1.6240 11.7610 O.3 1 BMP -0.2734
|
| 27 |
+
15 C5' -19.1830 2.5800 12.7480 C.3 1 BMP 0.1071
|
| 28 |
+
16 C4' -18.6750 2.4480 14.1340 C.3 1 BMP 0.1181
|
| 29 |
+
17 O4' -19.3020 1.2530 14.8980 O.3 1 BMP -0.3366
|
| 30 |
+
18 C3' -17.2000 2.4860 14.4840 C.3 1 BMP 0.1148
|
| 31 |
+
19 O3' -16.9730 3.5060 15.5290 O.3 1 BMP -0.3864
|
| 32 |
+
20 C2' -16.9110 1.0890 15.0990 C.3 1 BMP 0.1383
|
| 33 |
+
21 O2' -15.8450 0.9780 15.9490 O.3 1 BMP -0.3837
|
| 34 |
+
22 C1' -18.2380 0.7480 15.7490 C.3 1 BMP 0.2102
|
| 35 |
+
23 H1 -18.2776 -2.0859 13.2094 H 1 BMP 0.2719
|
| 36 |
+
24 H2 -18.9592 -2.6816 18.7446 H 1 BMP 0.0165
|
| 37 |
+
25 H3 -18.7685 -0.5900 19.1314 H 1 BMP 0.2646
|
| 38 |
+
26 H4 -20.2799 2.5129 12.7957 H 1 BMP 0.0639
|
| 39 |
+
27 H5 -18.8920 3.5780 12.3884 H 1 BMP 0.0639
|
| 40 |
+
28 H6 -19.0760 3.3499 14.6195 H 1 BMP 0.0650
|
| 41 |
+
29 H7 -16.5765 2.6828 13.5994 H 1 BMP 0.0648
|
| 42 |
+
30 H8 -17.2457 4.3562 15.2046 H 1 BMP 0.2100
|
| 43 |
+
31 H9 -16.7205 0.3835 14.2768 H 1 BMP 0.0675
|
| 44 |
+
32 H10 -15.0490 1.2192 15.4900 H 1 BMP 0.2101
|
| 45 |
+
33 H11 -18.2809 1.2897 16.7054 H 1 BMP 0.0991
|
| 46 |
+
@<TRIPOS>BOND
|
| 47 |
+
1 1 11 ar
|
| 48 |
+
2 1 12 ar
|
| 49 |
+
3 1 13 ar
|
| 50 |
+
4 14 1 1
|
| 51 |
+
5 2 3 1
|
| 52 |
+
6 2 9 1
|
| 53 |
+
7 22 2 1
|
| 54 |
+
8 3 4 1
|
| 55 |
+
9 3 5 2
|
| 56 |
+
10 5 6 1
|
| 57 |
+
11 6 7 2
|
| 58 |
+
12 8 6 1
|
| 59 |
+
13 9 8 2
|
| 60 |
+
14 9 10 1
|
| 61 |
+
15 15 14 1
|
| 62 |
+
16 16 15 1
|
| 63 |
+
17 17 16 1
|
| 64 |
+
18 16 18 1
|
| 65 |
+
19 17 22 1
|
| 66 |
+
20 18 19 1
|
| 67 |
+
21 18 20 1
|
| 68 |
+
22 20 21 1
|
| 69 |
+
23 20 22 1
|
| 70 |
+
24 4 23 1
|
| 71 |
+
25 8 24 1
|
| 72 |
+
26 10 25 1
|
| 73 |
+
27 15 26 1
|
| 74 |
+
28 15 27 1
|
| 75 |
+
29 16 28 1
|
| 76 |
+
30 18 29 1
|
| 77 |
+
31 19 30 1
|
| 78 |
+
32 20 31 1
|
| 79 |
+
33 21 32 1
|
| 80 |
+
34 22 33 1
|
| 81 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 82 |
+
1 BMP 1
|
| 83 |
+
|
1jjk/1jjk_ligand.sdf
ADDED
|
@@ -0,0 +1,77 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1jjk_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
35 36 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-19.2480 1.8330 10.2510 P 0 0 0 0 0
|
| 6 |
+
-18.4460 -0.7470 16.0780 N 0 0 0 0 0
|
| 7 |
+
-18.4340 -1.6770 15.0330 C 0 0 0 0 0
|
| 8 |
+
-18.2530 -1.3150 13.7640 O 0 0 0 0 0
|
| 9 |
+
-18.6180 -3.0180 15.3720 N 0 0 0 0 0
|
| 10 |
+
-18.8060 -3.4120 16.6750 C 0 0 0 0 0
|
| 11 |
+
-18.9660 -4.6150 16.9330 O 0 0 0 0 0
|
| 12 |
+
-18.8120 -2.4190 17.6980 C 0 0 0 0 0
|
| 13 |
+
-18.6240 -1.1170 17.3050 C 0 0 0 0 0
|
| 14 |
+
-18.6280 -0.1700 18.2910 O 0 0 0 0 0
|
| 15 |
+
-18.6140 0.6440 9.4900 O 0 0 0 0 0
|
| 16 |
+
-20.7560 1.8640 10.2340 O 0 0 0 0 0
|
| 17 |
+
-18.6880 3.1380 9.6960 O 0 0 0 0 0
|
| 18 |
+
-18.7390 1.6240 11.7610 O 0 0 0 0 0
|
| 19 |
+
-19.1830 2.5800 12.7480 C 0 0 0 0 0
|
| 20 |
+
-18.6750 2.4480 14.1340 C 0 0 0 0 0
|
| 21 |
+
-19.3020 1.2530 14.8980 O 0 0 0 0 0
|
| 22 |
+
-17.2000 2.4860 14.4840 C 0 0 0 0 0
|
| 23 |
+
-16.9730 3.5060 15.5290 O 0 0 0 0 0
|
| 24 |
+
-16.9110 1.0890 15.0990 C 0 0 0 0 0
|
| 25 |
+
-15.8450 0.9780 15.9490 O 0 0 0 0 0
|
| 26 |
+
-18.2380 0.7480 15.7490 C 0 0 0 0 0
|
| 27 |
+
-18.1439 -0.3624 13.7166 H 0 0 0 0 0
|
| 28 |
+
-18.9593 -2.6818 18.7455 H 0 0 0 0 0
|
| 29 |
+
-18.4888 0.6964 17.9016 H 0 0 0 0 0
|
| 30 |
+
-17.6576 0.7003 9.5504 H 0 0 0 0 0
|
| 31 |
+
-17.7287 3.1058 9.7122 H 0 0 0 0 0
|
| 32 |
+
-20.2606 2.4343 12.8231 H 0 0 0 0 0
|
| 33 |
+
-18.8141 3.5443 12.3986 H 0 0 0 0 0
|
| 34 |
+
-19.0138 3.4340 14.4520 H 0 0 0 0 0
|
| 35 |
+
-16.5743 2.7174 13.6220 H 0 0 0 0 0
|
| 36 |
+
-16.0396 3.5317 15.7521 H 0 0 0 0 0
|
| 37 |
+
-16.5796 0.3914 14.3298 H 0 0 0 0 0
|
| 38 |
+
-15.7759 0.0714 16.2571 H 0 0 0 0 0
|
| 39 |
+
-18.2479 1.2302 16.7265 H 0 0 0 0 0
|
| 40 |
+
1 11 1 0 0 0
|
| 41 |
+
1 12 2 0 0 0
|
| 42 |
+
1 13 1 0 0 0
|
| 43 |
+
14 1 1 0 0 0
|
| 44 |
+
2 3 1 0 0 0
|
| 45 |
+
2 9 1 0 0 0
|
| 46 |
+
22 2 1 0 0 0
|
| 47 |
+
3 4 1 0 0 0
|
| 48 |
+
3 5 2 0 0 0
|
| 49 |
+
5 6 1 0 0 0
|
| 50 |
+
6 7 2 0 0 0
|
| 51 |
+
8 6 1 0 0 0
|
| 52 |
+
9 8 2 0 0 0
|
| 53 |
+
9 10 1 0 0 0
|
| 54 |
+
15 14 1 0 0 0
|
| 55 |
+
16 15 1 0 0 0
|
| 56 |
+
17 16 1 0 0 0
|
| 57 |
+
16 18 1 0 0 0
|
| 58 |
+
17 22 1 0 0 0
|
| 59 |
+
18 19 1 0 0 0
|
| 60 |
+
18 20 1 0 0 0
|
| 61 |
+
20 21 1 0 0 0
|
| 62 |
+
20 22 1 0 0 0
|
| 63 |
+
4 23 1 0 0 0
|
| 64 |
+
8 24 1 0 0 0
|
| 65 |
+
10 25 1 0 0 0
|
| 66 |
+
11 26 1 0 0 0
|
| 67 |
+
13 27 1 0 0 0
|
| 68 |
+
15 28 1 0 0 0
|
| 69 |
+
15 29 1 0 0 0
|
| 70 |
+
16 30 1 0 0 0
|
| 71 |
+
18 31 1 0 0 0
|
| 72 |
+
19 32 1 0 0 0
|
| 73 |
+
20 33 1 0 0 0
|
| 74 |
+
21 34 1 0 0 0
|
| 75 |
+
22 35 1 0 0 0
|
| 76 |
+
M END
|
| 77 |
+
$$$$
|
1jjk/1jjk_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1jjk/1jjk_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1jqy/1jqy_ligand.mol2
ADDED
|
@@ -0,0 +1,144 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:49 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1jqy_ligand
|
| 7 |
+
63 65 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 50.2040 2.1310 -1.6490 C.3 1 A32 0.2097
|
| 14 |
+
2 O1 50.4090 0.6840 -1.5200 O.3 1 A32 -0.2829
|
| 15 |
+
3 C2 50.9120 3.0240 -0.5900 C.3 1 A32 0.1385
|
| 16 |
+
4 O2 52.3400 3.0370 -0.6630 O.3 1 A32 -0.3837
|
| 17 |
+
5 C3 50.4950 2.5360 0.8120 C.3 1 A32 0.1145
|
| 18 |
+
6 O3 50.9900 3.4940 1.7290 O.3 1 A32 -0.3864
|
| 19 |
+
7 C4 48.9310 2.6760 0.8520 C.3 1 A32 0.1119
|
| 20 |
+
8 O4 48.5540 4.0360 0.9380 O.3 1 A32 -0.3865
|
| 21 |
+
9 C5 48.2460 1.9190 -0.2960 C.3 1 A32 0.1134
|
| 22 |
+
10 O5 48.7850 2.3660 -1.5640 O.3 1 A32 -0.3369
|
| 23 |
+
11 C6 46.7090 2.0260 -0.3230 C.3 1 A32 0.0730
|
| 24 |
+
12 O6 46.1300 1.0970 -1.2100 O.3 1 A32 -0.3924
|
| 25 |
+
13 C1' 50.1220 -0.0160 -2.7540 C.ar 1 A32 0.1074
|
| 26 |
+
14 C2' 50.9800 0.0950 -3.8470 C.ar 1 A32 0.0138
|
| 27 |
+
15 C3' 50.6490 -0.6100 -5.0190 C.ar 1 A32 0.1967
|
| 28 |
+
16 C4' 49.4520 -1.3980 -4.9680 C.ar 1 A32 -0.0099
|
| 29 |
+
17 C5' 48.5990 -1.4910 -3.8490 C.ar 1 A32 0.0494
|
| 30 |
+
18 C6' 48.9510 -0.7620 -2.6760 C.ar 1 A32 -0.0081
|
| 31 |
+
19 N1' 51.3940 -0.6530 -6.2170 N.2 1 A32 0.3133
|
| 32 |
+
20 O1' 50.8480 -1.3250 -7.1610 O.2 1 A32 0.1782
|
| 33 |
+
21 O2' 52.5260 -0.1370 -6.3440 O.2 1 A32 0.1782
|
| 34 |
+
22 C7' 47.3860 -2.2250 -3.7440 C.2 1 A32 0.2038
|
| 35 |
+
23 O3' 46.9910 -2.3330 -2.5240 O.2 1 A32 -0.3846
|
| 36 |
+
24 N2' 46.7440 -2.6570 -4.7090 N.am 1 A32 -0.2860
|
| 37 |
+
25 O1' 48.1190 -8.6530 -4.0990 O.3 1 A32 -0.3693
|
| 38 |
+
26 C2' 49.2480 -7.8630 -4.3650 C.3 1 A32 0.0878
|
| 39 |
+
27 C3' 49.1440 -6.5630 -5.1240 C.3 1 A32 -0.0078
|
| 40 |
+
28 N4' 47.8810 -6.2430 -5.8710 N.4 1 A32 0.2385
|
| 41 |
+
29 C5' 46.8980 -7.3800 -5.8230 C.3 1 A32 -0.0078
|
| 42 |
+
30 C6' 46.8440 -8.1320 -4.4960 C.3 1 A32 0.0878
|
| 43 |
+
31 C7' 47.2470 -4.9070 -5.6470 C.3 1 A32 -0.0299
|
| 44 |
+
32 C8' 47.3240 -3.8610 -6.7500 C.3 1 A32 0.0076
|
| 45 |
+
33 C9' 46.8690 -2.5160 -6.1120 C.3 1 A32 0.0352
|
| 46 |
+
34 H1 50.5684 2.4369 -2.6408 H 1 A32 0.0993
|
| 47 |
+
35 H2 50.5599 4.0565 -0.7314 H 1 A32 0.0675
|
| 48 |
+
36 H3 52.6716 2.1593 -0.5137 H 1 A32 0.2101
|
| 49 |
+
37 H4 50.8418 1.5155 1.0315 H 1 A32 0.0648
|
| 50 |
+
38 H5 51.9390 3.4536 1.7460 H 1 A32 0.2100
|
| 51 |
+
39 H6 48.5920 2.1968 1.7823 H 1 A32 0.0647
|
| 52 |
+
40 H7 49.0103 4.4446 1.6641 H 1 A32 0.2100
|
| 53 |
+
41 H8 48.4939 0.8543 -0.1740 H 1 A32 0.0647
|
| 54 |
+
42 H9 46.4293 3.0415 -0.6402 H 1 A32 0.0584
|
| 55 |
+
43 H10 46.3222 1.8386 0.6896 H 1 A32 0.0584
|
| 56 |
+
44 H11 46.4542 1.2555 -2.0888 H 1 A32 0.2095
|
| 57 |
+
45 H12 51.8743 0.7054 -3.7957 H 1 A32 0.0648
|
| 58 |
+
46 H13 49.1836 -1.9628 -5.8534 H 1 A32 0.0653
|
| 59 |
+
47 H14 48.3435 -0.7875 -1.7786 H 1 A32 0.0635
|
| 60 |
+
48 H15 45.9694 -3.2294 -4.4400 H 1 A32 0.1845
|
| 61 |
+
49 H16 49.6905 -7.6168 -3.3885 H 1 A32 0.0613
|
| 62 |
+
50 H17 49.9434 -8.4983 -4.9330 H 1 A32 0.0613
|
| 63 |
+
51 H18 49.2989 -5.7536 -4.3954 H 1 A32 0.0837
|
| 64 |
+
52 H19 49.9617 -6.5555 -5.8597 H 1 A32 0.0837
|
| 65 |
+
53 H20 48.1775 -6.2028 -6.8336 H 1 A32 0.2035
|
| 66 |
+
54 H21 47.1685 -8.0981 -6.6111 H 1 A32 0.0837
|
| 67 |
+
55 H22 45.8962 -6.9734 -6.0255 H 1 A32 0.0837
|
| 68 |
+
56 H23 46.4879 -7.4428 -3.7161 H 1 A32 0.0613
|
| 69 |
+
57 H24 46.1379 -8.9695 -4.5955 H 1 A32 0.0613
|
| 70 |
+
58 H25 46.1805 -5.0858 -5.4457 H 1 A32 0.0815
|
| 71 |
+
59 H26 47.7204 -4.4708 -4.7550 H 1 A32 0.0815
|
| 72 |
+
60 H27 48.3556 -3.7759 -7.1223 H 1 A32 0.0336
|
| 73 |
+
61 H28 46.6559 -4.1336 -7.5802 H 1 A32 0.0336
|
| 74 |
+
62 H29 47.6146 -1.7383 -6.3339 H 1 A32 0.0521
|
| 75 |
+
63 H30 45.8969 -2.2236 -6.5357 H 1 A32 0.0521
|
| 76 |
+
@<TRIPOS>BOND
|
| 77 |
+
1 1 10 1
|
| 78 |
+
2 1 3 1
|
| 79 |
+
3 1 2 1
|
| 80 |
+
4 2 13 1
|
| 81 |
+
5 13 18 ar
|
| 82 |
+
6 13 14 ar
|
| 83 |
+
7 14 15 ar
|
| 84 |
+
8 15 19 1
|
| 85 |
+
9 15 16 ar
|
| 86 |
+
10 16 17 ar
|
| 87 |
+
11 17 22 1
|
| 88 |
+
12 17 18 ar
|
| 89 |
+
13 22 24 am
|
| 90 |
+
14 22 23 2
|
| 91 |
+
15 24 33 1
|
| 92 |
+
16 33 32 1
|
| 93 |
+
17 32 31 1
|
| 94 |
+
18 31 28 1
|
| 95 |
+
19 28 29 1
|
| 96 |
+
20 28 27 1
|
| 97 |
+
21 27 26 1
|
| 98 |
+
22 26 25 1
|
| 99 |
+
23 25 30 1
|
| 100 |
+
24 30 29 1
|
| 101 |
+
25 19 21 2
|
| 102 |
+
26 19 20 2
|
| 103 |
+
27 3 5 1
|
| 104 |
+
28 3 4 1
|
| 105 |
+
29 5 7 1
|
| 106 |
+
30 5 6 1
|
| 107 |
+
31 7 9 1
|
| 108 |
+
32 7 8 1
|
| 109 |
+
33 9 11 1
|
| 110 |
+
34 9 10 1
|
| 111 |
+
35 11 12 1
|
| 112 |
+
36 1 34 1
|
| 113 |
+
37 3 35 1
|
| 114 |
+
38 4 36 1
|
| 115 |
+
39 5 37 1
|
| 116 |
+
40 6 38 1
|
| 117 |
+
41 7 39 1
|
| 118 |
+
42 8 40 1
|
| 119 |
+
43 9 41 1
|
| 120 |
+
44 11 42 1
|
| 121 |
+
45 11 43 1
|
| 122 |
+
46 12 44 1
|
| 123 |
+
47 14 45 1
|
| 124 |
+
48 16 46 1
|
| 125 |
+
49 18 47 1
|
| 126 |
+
50 24 48 1
|
| 127 |
+
51 26 49 1
|
| 128 |
+
52 26 50 1
|
| 129 |
+
53 27 51 1
|
| 130 |
+
54 27 52 1
|
| 131 |
+
55 28 53 1
|
| 132 |
+
56 29 54 1
|
| 133 |
+
57 29 55 1
|
| 134 |
+
58 30 56 1
|
| 135 |
+
59 30 57 1
|
| 136 |
+
60 31 58 1
|
| 137 |
+
61 31 59 1
|
| 138 |
+
62 32 60 1
|
| 139 |
+
63 32 61 1
|
| 140 |
+
64 33 62 1
|
| 141 |
+
65 33 63 1
|
| 142 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 143 |
+
1 A32 1
|
| 144 |
+
|
1jqy/1jqy_ligand.sdf
ADDED
|
@@ -0,0 +1,134 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1jqy_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
63 65 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
50.2040 2.1310 -1.6490 C 0 0 0 0 0
|
| 6 |
+
50.4090 0.6840 -1.5200 O 0 0 0 0 0
|
| 7 |
+
50.9120 3.0240 -0.5900 C 0 0 0 0 0
|
| 8 |
+
52.3400 3.0370 -0.6630 O 0 0 0 0 0
|
| 9 |
+
50.4950 2.5360 0.8120 C 0 0 0 0 0
|
| 10 |
+
50.9900 3.4940 1.7290 O 0 0 0 0 0
|
| 11 |
+
48.9310 2.6760 0.8520 C 0 0 0 0 0
|
| 12 |
+
48.5540 4.0360 0.9380 O 0 0 0 0 0
|
| 13 |
+
48.2460 1.9190 -0.2960 C 0 0 0 0 0
|
| 14 |
+
48.7850 2.3660 -1.5640 O 0 0 0 0 0
|
| 15 |
+
46.7090 2.0260 -0.3230 C 0 0 0 0 0
|
| 16 |
+
46.1300 1.0970 -1.2100 O 0 0 0 0 0
|
| 17 |
+
50.1220 -0.0160 -2.7540 C 0 0 0 0 0
|
| 18 |
+
50.9800 0.0950 -3.8470 C 0 0 0 0 0
|
| 19 |
+
50.6490 -0.6100 -5.0190 C 0 0 0 0 0
|
| 20 |
+
49.4520 -1.3980 -4.9680 C 0 0 0 0 0
|
| 21 |
+
48.5990 -1.4910 -3.8490 C 0 0 0 0 0
|
| 22 |
+
48.9510 -0.7620 -2.6760 C 0 0 0 0 0
|
| 23 |
+
51.3940 -0.6530 -6.2170 N 0 0 0 0 0
|
| 24 |
+
50.8480 -1.3250 -7.1610 O 0 0 0 0 0
|
| 25 |
+
52.5260 -0.1370 -6.3440 O 0 0 0 0 0
|
| 26 |
+
47.3860 -2.2250 -3.7440 C 0 0 0 0 0
|
| 27 |
+
46.9910 -2.3330 -2.5240 O 0 0 0 0 0
|
| 28 |
+
46.7440 -2.6570 -4.7090 N 0 0 0 0 0
|
| 29 |
+
48.1190 -8.6530 -4.0990 O 0 0 0 0 0
|
| 30 |
+
49.2480 -7.8630 -4.3650 C 0 0 0 0 0
|
| 31 |
+
49.1440 -6.5630 -5.1240 C 0 0 0 0 0
|
| 32 |
+
47.8810 -6.2430 -5.8710 N 0 3 0 0 0
|
| 33 |
+
46.8980 -7.3800 -5.8230 C 0 0 0 0 0
|
| 34 |
+
46.8440 -8.1320 -4.4960 C 0 0 0 0 0
|
| 35 |
+
47.2470 -4.9070 -5.6470 C 0 0 0 0 0
|
| 36 |
+
47.3240 -3.8610 -6.7500 C 0 0 0 0 0
|
| 37 |
+
46.8690 -2.5160 -6.1120 C 0 0 0 0 0
|
| 38 |
+
50.6523 2.4174 -2.6004 H 0 0 0 0 0
|
| 39 |
+
50.5952 4.0464 -0.7958 H 0 0 0 0 0
|
| 40 |
+
52.6121 3.3395 -1.5325 H 0 0 0 0 0
|
| 41 |
+
50.8450 1.5274 1.0319 H 0 0 0 0 0
|
| 42 |
+
51.9490 3.4532 1.7462 H 0 0 0 0 0
|
| 43 |
+
48.5701 2.1917 1.7593 H 0 0 0 0 0
|
| 44 |
+
49.0151 4.4489 1.6718 H 0 0 0 0 0
|
| 45 |
+
48.4631 0.8655 -0.1198 H 0 0 0 0 0
|
| 46 |
+
46.4433 3.0284 -0.6585 H 0 0 0 0 0
|
| 47 |
+
46.3355 1.8180 0.6796 H 0 0 0 0 0
|
| 48 |
+
45.1752 1.1962 -1.1972 H 0 0 0 0 0
|
| 49 |
+
51.8793 0.7088 -3.7954 H 0 0 0 0 0
|
| 50 |
+
49.1821 -1.9660 -5.8583 H 0 0 0 0 0
|
| 51 |
+
48.3402 -0.7876 -1.7736 H 0 0 0 0 0
|
| 52 |
+
45.9540 -3.2409 -4.4346 H 0 0 0 0 0
|
| 53 |
+
49.5900 -7.5587 -3.3758 H 0 0 0 0 0
|
| 54 |
+
49.8580 -8.4928 -5.0125 H 0 0 0 0 0
|
| 55 |
+
49.2174 -5.7893 -4.3597 H 0 0 0 0 0
|
| 56 |
+
49.9122 -6.6298 -5.8944 H 0 0 0 0 0
|
| 57 |
+
48.2148 -6.1359 -6.8289 H 0 0 0 0 0
|
| 58 |
+
47.2123 -8.0993 -6.5792 H 0 0 0 0 0
|
| 59 |
+
45.9097 -6.9478 -5.9797 H 0 0 0 0 0
|
| 60 |
+
46.5169 -7.4306 -3.7285 H 0 0 0 0 0
|
| 61 |
+
46.1630 -8.9743 -4.6177 H 0 0 0 0 0
|
| 62 |
+
46.1835 -5.1162 -5.5314 H 0 0 0 0 0
|
| 63 |
+
47.7933 -4.4733 -4.8094 H 0 0 0 0 0
|
| 64 |
+
48.3366 -3.7836 -7.1458 H 0 0 0 0 0
|
| 65 |
+
46.6851 -4.1312 -7.5908 H 0 0 0 0 0
|
| 66 |
+
47.6129 -1.7492 -6.3283 H 0 0 0 0 0
|
| 67 |
+
45.9028 -2.2324 -6.5292 H 0 0 0 0 0
|
| 68 |
+
1 10 1 0 0 0
|
| 69 |
+
1 3 1 0 0 0
|
| 70 |
+
1 2 1 0 0 0
|
| 71 |
+
2 13 1 0 0 0
|
| 72 |
+
13 18 4 0 0 0
|
| 73 |
+
13 14 4 0 0 0
|
| 74 |
+
14 15 4 0 0 0
|
| 75 |
+
15 19 1 0 0 0
|
| 76 |
+
15 16 4 0 0 0
|
| 77 |
+
16 17 4 0 0 0
|
| 78 |
+
17 22 1 0 0 0
|
| 79 |
+
17 18 4 0 0 0
|
| 80 |
+
22 24 1 0 0 0
|
| 81 |
+
22 23 2 0 0 0
|
| 82 |
+
24 33 1 0 0 0
|
| 83 |
+
33 32 1 0 0 0
|
| 84 |
+
32 31 1 0 0 0
|
| 85 |
+
31 28 1 0 0 0
|
| 86 |
+
28 29 1 0 0 0
|
| 87 |
+
28 27 1 0 0 0
|
| 88 |
+
27 26 1 0 0 0
|
| 89 |
+
26 25 1 0 0 0
|
| 90 |
+
25 30 1 0 0 0
|
| 91 |
+
30 29 1 0 0 0
|
| 92 |
+
19 21 2 0 0 0
|
| 93 |
+
19 20 2 0 0 0
|
| 94 |
+
3 5 1 0 0 0
|
| 95 |
+
3 4 1 0 0 0
|
| 96 |
+
5 7 1 0 0 0
|
| 97 |
+
5 6 1 0 0 0
|
| 98 |
+
7 9 1 0 0 0
|
| 99 |
+
7 8 1 0 0 0
|
| 100 |
+
9 11 1 0 0 0
|
| 101 |
+
9 10 1 0 0 0
|
| 102 |
+
11 12 1 0 0 0
|
| 103 |
+
1 34 1 0 0 0
|
| 104 |
+
3 35 1 0 0 0
|
| 105 |
+
4 36 1 0 0 0
|
| 106 |
+
5 37 1 0 0 0
|
| 107 |
+
6 38 1 0 0 0
|
| 108 |
+
7 39 1 0 0 0
|
| 109 |
+
8 40 1 0 0 0
|
| 110 |
+
9 41 1 0 0 0
|
| 111 |
+
11 42 1 0 0 0
|
| 112 |
+
11 43 1 0 0 0
|
| 113 |
+
12 44 1 0 0 0
|
| 114 |
+
14 45 1 0 0 0
|
| 115 |
+
16 46 1 0 0 0
|
| 116 |
+
18 47 1 0 0 0
|
| 117 |
+
24 48 1 0 0 0
|
| 118 |
+
26 49 1 0 0 0
|
| 119 |
+
26 50 1 0 0 0
|
| 120 |
+
27 51 1 0 0 0
|
| 121 |
+
27 52 1 0 0 0
|
| 122 |
+
28 53 1 0 0 0
|
| 123 |
+
29 54 1 0 0 0
|
| 124 |
+
29 55 1 0 0 0
|
| 125 |
+
30 56 1 0 0 0
|
| 126 |
+
30 57 1 0 0 0
|
| 127 |
+
31 58 1 0 0 0
|
| 128 |
+
31 59 1 0 0 0
|
| 129 |
+
32 60 1 0 0 0
|
| 130 |
+
32 61 1 0 0 0
|
| 131 |
+
33 62 1 0 0 0
|
| 132 |
+
33 63 1 0 0 0
|
| 133 |
+
M END
|
| 134 |
+
$$$$
|
1jqy/1jqy_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1jqy/1jqy_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1m7q/1m7q_ligand.mol2
ADDED
|
@@ -0,0 +1,124 @@
|
|
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|
|
|
|
|
|
|
|
|
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|
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|
|
|
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|
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|
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|
|
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|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
|
|
|
|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:49 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1m7q_ligand
|
| 7 |
+
52 56 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 43.9700 33.1090 31.4590 C.ar 1 DQO 0.0408
|
| 14 |
+
2 C2 43.1590 31.9130 31.3160 C.ar 1 DQO -0.0167
|
| 15 |
+
3 C3 43.8110 30.6620 31.0680 C.ar 1 DQO -0.0387
|
| 16 |
+
4 C4 45.2260 30.5790 30.9530 C.ar 1 DQO 0.0400
|
| 17 |
+
5 C5 46.0080 31.7440 31.0740 C.ar 1 DQO -0.0062
|
| 18 |
+
6 C6 45.4100 33.0490 31.3300 C.ar 1 DQO 0.1111
|
| 19 |
+
7 N9 45.9420 29.5640 30.7570 N.pl3 1 DQO -0.2957
|
| 20 |
+
8 C10 41.6580 31.9160 31.4240 C.ar 1 DQO 0.0143
|
| 21 |
+
9 N11 46.1960 34.2930 31.4760 N.am 1 DQO -0.1549
|
| 22 |
+
10 C12 45.5900 35.5440 31.7460 C.2 1 DQO 0.2950
|
| 23 |
+
11 N13 44.2620 35.5890 31.8680 N.2 1 DQO -0.2421
|
| 24 |
+
12 C14 43.3460 34.4680 31.7410 C.2 1 DQO 0.0211
|
| 25 |
+
13 O18 46.2070 36.5930 31.8800 O.2 1 DQO -0.3785
|
| 26 |
+
14 C19 47.3830 34.2240 31.3460 C.ar 1 DQO 0.1285
|
| 27 |
+
15 C20 41.0130 31.4150 32.5910 C.ar 1 DQO -0.0548
|
| 28 |
+
16 C21 39.5880 31.4310 32.7000 C.ar 1 DQO -0.0293
|
| 29 |
+
17 C22 38.8120 31.9600 31.6220 C.ar 1 DQO 0.1333
|
| 30 |
+
18 C23 39.4250 32.4610 30.4440 C.ar 1 DQO 0.0084
|
| 31 |
+
19 C24 40.8340 32.4370 30.3490 C.ar 1 DQO 0.1423
|
| 32 |
+
20 C28 48.3920 33.8600 32.3530 C.ar 1 DQO 0.0693
|
| 33 |
+
21 C29 49.7750 33.8300 32.0280 C.ar 1 DQO -0.0575
|
| 34 |
+
22 C30 50.2240 34.1480 30.7010 C.ar 1 DQO -0.0729
|
| 35 |
+
23 C31 49.2970 34.4980 29.6720 C.ar 1 DQO -0.0575
|
| 36 |
+
24 C32 47.9020 34.5410 29.9590 C.ar 1 DQO 0.0693
|
| 37 |
+
25 F36 41.3250 32.9390 29.1860 F 1 DQO -0.1808
|
| 38 |
+
26 F37 37.4810 31.9890 31.7250 F 1 DQO -0.1824
|
| 39 |
+
27 CL38 46.8400 34.9750 28.5960 Cl 1 DQO -0.0791
|
| 40 |
+
28 CL39 47.9630 33.4370 33.9810 Cl 1 DQO -0.0791
|
| 41 |
+
29 C40 46.1520 28.9520 29.4020 C.3 1 DQO 0.0688
|
| 42 |
+
30 C41 45.9120 27.4140 29.5260 C.3 1 DQO -0.0131
|
| 43 |
+
31 N42 46.6400 26.7970 30.6970 N.4 1 DQO 0.2298
|
| 44 |
+
32 C43 46.3320 27.4280 32.0110 C.3 1 DQO -0.0131
|
| 45 |
+
33 C44 46.5970 28.9550 31.9860 C.3 1 DQO 0.0688
|
| 46 |
+
34 H1 43.2151 29.7622 30.9661 H 1 DQO 0.0455
|
| 47 |
+
35 H2 47.0847 31.6684 30.9740 H 1 DQO 0.0435
|
| 48 |
+
36 H3 42.2691 34.5939 31.8424 H 1 DQO 0.1081
|
| 49 |
+
37 H4 41.6089 31.0176 33.4046 H 1 DQO 0.0618
|
| 50 |
+
38 H5 39.1015 31.0467 33.5892 H 1 DQO 0.0577
|
| 51 |
+
39 H6 38.8233 32.8545 29.6327 H 1 DQO 0.0596
|
| 52 |
+
40 H7 50.4991 33.5643 32.7897 H 1 DQO 0.0593
|
| 53 |
+
41 H8 51.2842 34.1219 30.4767 H 1 DQO 0.0515
|
| 54 |
+
42 H9 49.6540 34.7303 28.6752 H 1 DQO 0.0593
|
| 55 |
+
43 H10 47.1802 29.1432 29.0611 H 1 DQO 0.0572
|
| 56 |
+
44 H11 45.4408 29.3841 28.6827 H 1 DQO 0.0572
|
| 57 |
+
45 H12 46.2596 26.9291 28.6019 H 1 DQO 0.0834
|
| 58 |
+
46 H13 44.8336 27.2361 29.6502 H 1 DQO 0.0834
|
| 59 |
+
47 H14 47.6309 26.8793 30.5317 H 1 DQO 0.2015
|
| 60 |
+
48 H15 46.3876 25.8224 30.7478 H 1 DQO 0.2015
|
| 61 |
+
49 H16 46.9645 26.9685 32.7848 H 1 DQO 0.0834
|
| 62 |
+
50 H17 45.2730 27.2533 32.2516 H 1 DQO 0.0834
|
| 63 |
+
51 H18 46.1753 29.4149 32.8919 H 1 DQO 0.0572
|
| 64 |
+
52 H19 47.6811 29.1382 31.9523 H 1 DQO 0.0572
|
| 65 |
+
@<TRIPOS>BOND
|
| 66 |
+
1 1 12 1
|
| 67 |
+
2 1 6 ar
|
| 68 |
+
3 1 2 ar
|
| 69 |
+
4 2 8 1
|
| 70 |
+
5 2 3 ar
|
| 71 |
+
6 3 4 ar
|
| 72 |
+
7 4 7 1
|
| 73 |
+
8 4 5 ar
|
| 74 |
+
9 6 5 ar
|
| 75 |
+
10 6 9 1
|
| 76 |
+
11 9 14 1
|
| 77 |
+
12 9 10 am
|
| 78 |
+
13 10 13 2
|
| 79 |
+
14 10 11 1
|
| 80 |
+
15 12 11 2
|
| 81 |
+
16 14 24 ar
|
| 82 |
+
17 14 20 ar
|
| 83 |
+
18 20 28 1
|
| 84 |
+
19 20 21 ar
|
| 85 |
+
20 21 22 ar
|
| 86 |
+
21 22 23 ar
|
| 87 |
+
22 24 23 ar
|
| 88 |
+
23 24 27 1
|
| 89 |
+
24 7 33 1
|
| 90 |
+
25 7 29 1
|
| 91 |
+
26 29 30 1
|
| 92 |
+
27 30 31 1
|
| 93 |
+
28 31 32 1
|
| 94 |
+
29 33 32 1
|
| 95 |
+
30 8 19 ar
|
| 96 |
+
31 8 15 ar
|
| 97 |
+
32 15 16 ar
|
| 98 |
+
33 16 17 ar
|
| 99 |
+
34 17 26 1
|
| 100 |
+
35 17 18 ar
|
| 101 |
+
36 18 19 ar
|
| 102 |
+
37 19 25 1
|
| 103 |
+
38 3 34 1
|
| 104 |
+
39 5 35 1
|
| 105 |
+
40 12 36 1
|
| 106 |
+
41 15 37 1
|
| 107 |
+
42 16 38 1
|
| 108 |
+
43 18 39 1
|
| 109 |
+
44 21 40 1
|
| 110 |
+
45 22 41 1
|
| 111 |
+
46 23 42 1
|
| 112 |
+
47 29 43 1
|
| 113 |
+
48 29 44 1
|
| 114 |
+
49 30 45 1
|
| 115 |
+
50 30 46 1
|
| 116 |
+
51 31 47 1
|
| 117 |
+
52 31 48 1
|
| 118 |
+
53 32 49 1
|
| 119 |
+
54 32 50 1
|
| 120 |
+
55 33 51 1
|
| 121 |
+
56 33 52 1
|
| 122 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 123 |
+
1 DQO 1
|
| 124 |
+
|
1m7q/1m7q_ligand.sdf
ADDED
|
@@ -0,0 +1,114 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1m7q_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
52 56 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
43.9700 33.1090 31.4590 C 0 0 0 0 0
|
| 6 |
+
43.1590 31.9130 31.3160 C 0 0 0 0 0
|
| 7 |
+
43.8110 30.6620 31.0680 C 0 0 0 0 0
|
| 8 |
+
45.2260 30.5790 30.9530 C 0 0 0 0 0
|
| 9 |
+
46.0080 31.7440 31.0740 C 0 0 0 0 0
|
| 10 |
+
45.4100 33.0490 31.3300 C 0 0 0 0 0
|
| 11 |
+
45.9420 29.5640 30.7570 N 0 0 0 0 0
|
| 12 |
+
41.6580 31.9160 31.4240 C 0 0 0 0 0
|
| 13 |
+
46.1960 34.2930 31.4760 N 0 0 0 0 0
|
| 14 |
+
45.5900 35.5440 31.7460 C 0 0 0 0 0
|
| 15 |
+
44.2620 35.5890 31.8680 N 0 0 0 0 0
|
| 16 |
+
43.3460 34.4680 31.7410 C 0 0 0 0 0
|
| 17 |
+
46.2070 36.5930 31.8800 O 0 0 0 0 0
|
| 18 |
+
47.3830 34.2240 31.3460 C 0 0 0 0 0
|
| 19 |
+
41.0130 31.4150 32.5910 C 0 0 0 0 0
|
| 20 |
+
39.5880 31.4310 32.7000 C 0 0 0 0 0
|
| 21 |
+
38.8120 31.9600 31.6220 C 0 0 0 0 0
|
| 22 |
+
39.4250 32.4610 30.4440 C 0 0 0 0 0
|
| 23 |
+
40.8340 32.4370 30.3490 C 0 0 0 0 0
|
| 24 |
+
48.3920 33.8600 32.3530 C 0 0 0 0 0
|
| 25 |
+
49.7750 33.8300 32.0280 C 0 0 0 0 0
|
| 26 |
+
50.2240 34.1480 30.7010 C 0 0 0 0 0
|
| 27 |
+
49.2970 34.4980 29.6720 C 0 0 0 0 0
|
| 28 |
+
47.9020 34.5410 29.9590 C 0 0 0 0 0
|
| 29 |
+
41.3250 32.9390 29.1860 F 0 0 0 0 0
|
| 30 |
+
37.4810 31.9890 31.7250 F 0 0 0 0 0
|
| 31 |
+
46.8400 34.9750 28.5960 Cl 0 0 0 0 0
|
| 32 |
+
47.9630 33.4370 33.9810 Cl 0 0 0 0 0
|
| 33 |
+
46.1520 28.9520 29.4020 C 0 0 0 0 0
|
| 34 |
+
45.9120 27.4140 29.5260 C 0 0 0 0 0
|
| 35 |
+
46.6400 26.7970 30.6970 N 0 3 0 0 0
|
| 36 |
+
46.3320 27.4280 32.0110 C 0 0 0 0 0
|
| 37 |
+
46.5970 28.9550 31.9860 C 0 0 0 0 0
|
| 38 |
+
43.2118 29.7573 30.9656 H 0 0 0 0 0
|
| 39 |
+
47.0907 31.6680 30.9735 H 0 0 0 0 0
|
| 40 |
+
42.2681 34.5940 31.8425 H 0 0 0 0 0
|
| 41 |
+
41.6122 31.0154 33.4091 H 0 0 0 0 0
|
| 42 |
+
39.0988 31.0446 33.5941 H 0 0 0 0 0
|
| 43 |
+
38.8200 32.8567 29.6282 H 0 0 0 0 0
|
| 44 |
+
50.5031 33.5628 32.7939 H 0 0 0 0 0
|
| 45 |
+
51.2901 34.1218 30.4754 H 0 0 0 0 0
|
| 46 |
+
49.6560 34.7316 28.6697 H 0 0 0 0 0
|
| 47 |
+
47.1656 29.1484 29.0526 H 0 0 0 0 0
|
| 48 |
+
45.4583 29.3849 28.6812 H 0 0 0 0 0
|
| 49 |
+
46.2869 26.9445 28.6165 H 0 0 0 0 0
|
| 50 |
+
44.8443 27.2551 29.6771 H 0 0 0 0 0
|
| 51 |
+
47.6384 26.9228 30.5301 H 0 0 0 0 0
|
| 52 |
+
46.3441 25.8226 30.7550 H 0 0 0 0 0
|
| 53 |
+
46.9749 26.9790 32.7681 H 0 0 0 0 0
|
| 54 |
+
45.2774 27.2648 32.2329 H 0 0 0 0 0
|
| 55 |
+
46.1788 29.4107 32.8835 H 0 0 0 0 0
|
| 56 |
+
47.6713 29.1364 31.9522 H 0 0 0 0 0
|
| 57 |
+
1 12 1 0 0 0
|
| 58 |
+
1 6 4 0 0 0
|
| 59 |
+
1 2 4 0 0 0
|
| 60 |
+
2 8 1 0 0 0
|
| 61 |
+
2 3 4 0 0 0
|
| 62 |
+
3 4 4 0 0 0
|
| 63 |
+
4 7 1 0 0 0
|
| 64 |
+
4 5 4 0 0 0
|
| 65 |
+
6 5 4 0 0 0
|
| 66 |
+
6 9 1 0 0 0
|
| 67 |
+
9 14 1 0 0 0
|
| 68 |
+
9 10 1 0 0 0
|
| 69 |
+
10 13 2 0 0 0
|
| 70 |
+
10 11 1 0 0 0
|
| 71 |
+
12 11 2 0 0 0
|
| 72 |
+
14 24 4 0 0 0
|
| 73 |
+
14 20 4 0 0 0
|
| 74 |
+
20 28 1 0 0 0
|
| 75 |
+
20 21 4 0 0 0
|
| 76 |
+
21 22 4 0 0 0
|
| 77 |
+
22 23 4 0 0 0
|
| 78 |
+
24 23 4 0 0 0
|
| 79 |
+
24 27 1 0 0 0
|
| 80 |
+
7 33 1 0 0 0
|
| 81 |
+
7 29 1 0 0 0
|
| 82 |
+
29 30 1 0 0 0
|
| 83 |
+
30 31 1 0 0 0
|
| 84 |
+
31 32 1 0 0 0
|
| 85 |
+
33 32 1 0 0 0
|
| 86 |
+
8 19 4 0 0 0
|
| 87 |
+
8 15 4 0 0 0
|
| 88 |
+
15 16 4 0 0 0
|
| 89 |
+
16 17 4 0 0 0
|
| 90 |
+
17 26 1 0 0 0
|
| 91 |
+
17 18 4 0 0 0
|
| 92 |
+
18 19 4 0 0 0
|
| 93 |
+
19 25 1 0 0 0
|
| 94 |
+
3 34 1 0 0 0
|
| 95 |
+
5 35 1 0 0 0
|
| 96 |
+
12 36 1 0 0 0
|
| 97 |
+
15 37 1 0 0 0
|
| 98 |
+
16 38 1 0 0 0
|
| 99 |
+
18 39 1 0 0 0
|
| 100 |
+
21 40 1 0 0 0
|
| 101 |
+
22 41 1 0 0 0
|
| 102 |
+
23 42 1 0 0 0
|
| 103 |
+
29 43 1 0 0 0
|
| 104 |
+
29 44 1 0 0 0
|
| 105 |
+
30 45 1 0 0 0
|
| 106 |
+
30 46 1 0 0 0
|
| 107 |
+
31 47 1 0 0 0
|
| 108 |
+
31 48 1 0 0 0
|
| 109 |
+
32 49 1 0 0 0
|
| 110 |
+
32 50 1 0 0 0
|
| 111 |
+
33 51 1 0 0 0
|
| 112 |
+
33 52 1 0 0 0
|
| 113 |
+
M END
|
| 114 |
+
$$$$
|
1m7q/1m7q_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1m7q/1m7q_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1ndw/1ndw_ligand.mol2
ADDED
|
@@ -0,0 +1,89 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:50 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1ndw_ligand
|
| 7 |
+
36 37 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 50.4340 54.0830 20.9940 C.2 1 FR2 0.0642
|
| 14 |
+
2 N2 50.6030 55.0790 22.0270 N.pl3 1 FR2 -0.2368
|
| 15 |
+
3 C3 50.6220 54.4610 23.1890 C.2 1 FR2 0.1035
|
| 16 |
+
4 N4 50.4690 53.1940 23.0560 N.2 1 FR2 -0.3095
|
| 17 |
+
5 C5 50.3370 52.9290 21.6470 C.2 1 FR2 0.0902
|
| 18 |
+
6 C8 50.2100 51.6160 21.0130 C.2 1 FR2 0.1892
|
| 19 |
+
7 O9 50.0870 51.4860 19.7810 O.2 1 FR2 -0.3981
|
| 20 |
+
8 N10 50.1230 50.5410 21.7810 N.am 1 FR2 -0.3040
|
| 21 |
+
9 C13 50.5660 56.5430 21.8290 C.3 1 FR2 0.0968
|
| 22 |
+
10 C14 51.9810 57.0740 21.4570 C.3 1 FR2 0.0759
|
| 23 |
+
11 O15 52.7530 56.4190 22.5180 O.3 1 FR2 -0.3918
|
| 24 |
+
12 C18 49.5410 57.0630 20.8240 C.3 1 FR2 -0.0093
|
| 25 |
+
13 C19 48.1120 56.5170 21.1270 C.3 1 FR2 -0.0162
|
| 26 |
+
14 C22 47.0200 57.1540 20.2770 C.ar 1 FR2 -0.0429
|
| 27 |
+
15 C25 45.7190 56.7140 20.4330 C.ar 1 FR2 -0.0603
|
| 28 |
+
16 C26 44.6770 57.2580 19.6930 C.ar 1 FR2 -0.0686
|
| 29 |
+
17 C27 44.9510 58.2310 18.7200 C.ar 1 FR2 -0.0687
|
| 30 |
+
18 C28 46.2640 58.6890 18.5160 C.ar 1 FR2 -0.0686
|
| 31 |
+
19 C29 47.2690 58.1390 19.3390 C.ar 1 FR2 -0.0603
|
| 32 |
+
20 H1 50.3947 54.2425 19.9175 H 1 FR2 0.0990
|
| 33 |
+
21 H2 50.7517 54.9636 24.1463 H 1 FR2 0.1238
|
| 34 |
+
22 H3 50.0357 49.6355 21.3657 H 1 FR2 0.1799
|
| 35 |
+
23 H4 50.1446 50.6345 22.7764 H 1 FR2 0.1799
|
| 36 |
+
24 H5 50.2939 56.9781 22.8020 H 1 FR2 0.0691
|
| 37 |
+
25 H6 52.0405 58.1706 21.5196 H 1 FR2 0.0589
|
| 38 |
+
26 H7 52.2951 56.7463 20.4550 H 1 FR2 0.0589
|
| 39 |
+
27 H8 52.6535 55.4770 22.4450 H 1 FR2 0.2095
|
| 40 |
+
28 H9 49.8380 56.7445 19.8139 H 1 FR2 0.0319
|
| 41 |
+
29 H10 49.5206 58.1618 20.8709 H 1 FR2 0.0319
|
| 42 |
+
30 H11 47.8842 56.7090 22.1859 H 1 FR2 0.0427
|
| 43 |
+
31 H12 48.1080 55.4327 20.9418 H 1 FR2 0.0427
|
| 44 |
+
32 H13 45.5073 55.9274 21.1483 H 1 FR2 0.0557
|
| 45 |
+
33 H14 43.6576 56.9326 19.8663 H 1 FR2 0.0599
|
| 46 |
+
34 H15 44.1426 58.6332 18.1201 H 1 FR2 0.0559
|
| 47 |
+
35 H16 46.4940 59.4314 17.7603 H 1 FR2 0.0599
|
| 48 |
+
36 H17 48.2835 58.5055 19.2311 H 1 FR2 0.0557
|
| 49 |
+
@<TRIPOS>BOND
|
| 50 |
+
1 1 2 1
|
| 51 |
+
2 1 5 2
|
| 52 |
+
3 2 3 1
|
| 53 |
+
4 2 9 1
|
| 54 |
+
5 3 4 2
|
| 55 |
+
6 4 5 1
|
| 56 |
+
7 5 6 1
|
| 57 |
+
8 6 7 2
|
| 58 |
+
9 6 8 am
|
| 59 |
+
10 9 10 1
|
| 60 |
+
11 9 12 1
|
| 61 |
+
12 10 11 1
|
| 62 |
+
13 12 13 1
|
| 63 |
+
14 13 14 1
|
| 64 |
+
15 14 15 ar
|
| 65 |
+
16 14 19 ar
|
| 66 |
+
17 15 16 ar
|
| 67 |
+
18 16 17 ar
|
| 68 |
+
19 17 18 ar
|
| 69 |
+
20 18 19 ar
|
| 70 |
+
21 1 20 1
|
| 71 |
+
22 3 21 1
|
| 72 |
+
23 8 22 1
|
| 73 |
+
24 8 23 1
|
| 74 |
+
25 9 24 1
|
| 75 |
+
26 10 25 1
|
| 76 |
+
27 10 26 1
|
| 77 |
+
28 11 27 1
|
| 78 |
+
29 12 28 1
|
| 79 |
+
30 12 29 1
|
| 80 |
+
31 13 30 1
|
| 81 |
+
32 13 31 1
|
| 82 |
+
33 15 32 1
|
| 83 |
+
34 16 33 1
|
| 84 |
+
35 17 34 1
|
| 85 |
+
36 18 35 1
|
| 86 |
+
37 19 36 1
|
| 87 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 88 |
+
1 FR2 1
|
| 89 |
+
|
1ndw/1ndw_ligand.sdf
ADDED
|
@@ -0,0 +1,79 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1ndw_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
36 37 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
50.4340 54.0830 20.9940 C 0 0 0 0 0
|
| 6 |
+
50.6030 55.0790 22.0270 N 0 0 0 0 0
|
| 7 |
+
50.6220 54.4610 23.1890 C 0 0 0 0 0
|
| 8 |
+
50.4690 53.1940 23.0560 N 0 0 0 0 0
|
| 9 |
+
50.3370 52.9290 21.6470 C 0 0 0 0 0
|
| 10 |
+
50.2100 51.6160 21.0130 C 0 0 0 0 0
|
| 11 |
+
50.0870 51.4860 19.7810 O 0 0 0 0 0
|
| 12 |
+
50.1230 50.5410 21.7810 N 0 0 0 0 0
|
| 13 |
+
50.5660 56.5430 21.8290 C 0 0 0 0 0
|
| 14 |
+
51.9810 57.0740 21.4570 C 0 0 0 0 0
|
| 15 |
+
52.7530 56.4190 22.5180 O 0 0 0 0 0
|
| 16 |
+
49.5410 57.0630 20.8240 C 0 0 0 0 0
|
| 17 |
+
48.1120 56.5170 21.1270 C 0 0 0 0 0
|
| 18 |
+
47.0200 57.1540 20.2770 C 0 0 0 0 0
|
| 19 |
+
45.7190 56.7140 20.4330 C 0 0 0 0 0
|
| 20 |
+
44.6770 57.2580 19.6930 C 0 0 0 0 0
|
| 21 |
+
44.9510 58.2310 18.7200 C 0 0 0 0 0
|
| 22 |
+
46.2640 58.6890 18.5160 C 0 0 0 0 0
|
| 23 |
+
47.2690 58.1390 19.3390 C 0 0 0 0 0
|
| 24 |
+
50.3947 54.2426 19.9165 H 0 0 0 0 0
|
| 25 |
+
50.7518 54.9641 24.1472 H 0 0 0 0 0
|
| 26 |
+
49.9578 49.6262 21.3611 H 0 0 0 0 0
|
| 27 |
+
50.2211 50.6276 22.7926 H 0 0 0 0 0
|
| 28 |
+
50.2346 56.9326 22.7915 H 0 0 0 0 0
|
| 29 |
+
52.0722 58.1596 21.4230 H 0 0 0 0 0
|
| 30 |
+
52.3069 56.8470 20.4419 H 0 0 0 0 0
|
| 31 |
+
53.6800 56.6519 22.4281 H 0 0 0 0 0
|
| 32 |
+
49.8338 56.7282 19.8289 H 0 0 0 0 0
|
| 33 |
+
49.5152 58.1507 20.8898 H 0 0 0 0 0
|
| 34 |
+
47.8895 56.7467 22.1690 H 0 0 0 0 0
|
| 35 |
+
48.1170 55.4499 20.9049 H 0 0 0 0 0
|
| 36 |
+
45.5062 55.9231 21.1522 H 0 0 0 0 0
|
| 37 |
+
43.6520 56.9308 19.8673 H 0 0 0 0 0
|
| 38 |
+
44.1382 58.6354 18.1168 H 0 0 0 0 0
|
| 39 |
+
46.4953 59.4355 17.7562 H 0 0 0 0 0
|
| 40 |
+
48.2891 58.5075 19.2305 H 0 0 0 0 0
|
| 41 |
+
1 2 4 0 0 0
|
| 42 |
+
1 5 4 0 0 0
|
| 43 |
+
2 3 4 0 0 0
|
| 44 |
+
2 9 1 0 0 0
|
| 45 |
+
3 4 4 0 0 0
|
| 46 |
+
4 5 4 0 0 0
|
| 47 |
+
5 6 1 0 0 0
|
| 48 |
+
6 7 2 0 0 0
|
| 49 |
+
6 8 1 0 0 0
|
| 50 |
+
9 10 1 0 0 0
|
| 51 |
+
9 12 1 0 0 0
|
| 52 |
+
10 11 1 0 0 0
|
| 53 |
+
12 13 1 0 0 0
|
| 54 |
+
13 14 1 0 0 0
|
| 55 |
+
14 15 4 0 0 0
|
| 56 |
+
14 19 4 0 0 0
|
| 57 |
+
15 16 4 0 0 0
|
| 58 |
+
16 17 4 0 0 0
|
| 59 |
+
17 18 4 0 0 0
|
| 60 |
+
18 19 4 0 0 0
|
| 61 |
+
1 20 1 0 0 0
|
| 62 |
+
3 21 1 0 0 0
|
| 63 |
+
8 22 1 0 0 0
|
| 64 |
+
8 23 1 0 0 0
|
| 65 |
+
9 24 1 0 0 0
|
| 66 |
+
10 25 1 0 0 0
|
| 67 |
+
10 26 1 0 0 0
|
| 68 |
+
11 27 1 0 0 0
|
| 69 |
+
12 28 1 0 0 0
|
| 70 |
+
12 29 1 0 0 0
|
| 71 |
+
13 30 1 0 0 0
|
| 72 |
+
13 31 1 0 0 0
|
| 73 |
+
15 32 1 0 0 0
|
| 74 |
+
16 33 1 0 0 0
|
| 75 |
+
17 34 1 0 0 0
|
| 76 |
+
18 35 1 0 0 0
|
| 77 |
+
19 36 1 0 0 0
|
| 78 |
+
M END
|
| 79 |
+
$$$$
|
1ndw/1ndw_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1ndw/1ndw_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1o2z/1o2z_ligand.mol2
ADDED
|
@@ -0,0 +1,131 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:50 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1o2z_ligand
|
| 7 |
+
56 59 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 44.2790 -3.0530 25.9510 C.ar 1 312 0.0108
|
| 14 |
+
2 C2 44.5940 -1.6590 25.9970 C.ar 1 312 -0.0697
|
| 15 |
+
3 C3 44.5240 -0.9070 27.1850 C.ar 1 312 -0.0401
|
| 16 |
+
4 C4 44.1120 -1.5700 28.3210 C.ar 1 312 0.0805
|
| 17 |
+
5 C5 43.7890 -2.8720 28.3250 C.ar 1 312 0.0294
|
| 18 |
+
6 C6 43.8590 -3.6650 27.1730 C.ar 1 312 -0.0569
|
| 19 |
+
7 C7 44.3530 -3.7730 24.7400 C.cat 1 312 0.2290
|
| 20 |
+
8 N1 43.9120 -5.0160 24.6900 N.pl3 1 312 -0.2732
|
| 21 |
+
9 N2 44.8650 -3.2000 23.6670 N.pl3 1 312 -0.2732
|
| 22 |
+
10 N3 43.9270 -1.1470 29.5270 N.pl3 1 312 -0.2513
|
| 23 |
+
11 N4 43.4130 -3.2960 29.5200 N.2 1 312 -0.3107
|
| 24 |
+
12 C8 43.5260 -2.1690 30.2190 C.2 1 312 0.1345
|
| 25 |
+
13 C1' 43.2490 -2.0920 31.6190 C.ar 1 312 0.0592
|
| 26 |
+
14 C2' 42.8920 -3.2290 32.3650 C.ar 1 312 -0.0492
|
| 27 |
+
15 C3' 42.6230 -3.1660 33.7340 C.ar 1 312 -0.0319
|
| 28 |
+
16 C31' 42.2290 -4.4390 34.5270 C.3 1 312 0.0521
|
| 29 |
+
17 C32' 40.7860 -4.7230 34.0640 C.2 1 312 0.0494
|
| 30 |
+
18 O33' 40.6870 -5.4970 33.1190 O.co2 1 312 -0.5663
|
| 31 |
+
19 O34' 39.8600 -4.1650 34.6370 O.co2 1 312 -0.5663
|
| 32 |
+
20 C42' 42.3800 -4.2920 36.1480 C.3 1 312 0.0227
|
| 33 |
+
21 C43' 43.2280 -5.4210 36.8500 C.2 1 312 0.0384
|
| 34 |
+
22 O44' 43.0690 -6.5880 36.5120 O.co2 1 312 -0.5687
|
| 35 |
+
23 O45' 44.0240 -5.0800 37.7240 O.co2 1 312 -0.5687
|
| 36 |
+
24 C4' 42.7200 -1.9600 34.3720 C.ar 1 312 -0.0561
|
| 37 |
+
25 C5' 43.0730 -0.8160 33.7240 C.ar 1 312 0.0102
|
| 38 |
+
26 C6' 43.3290 -0.8750 32.3480 C.ar 1 312 0.1110
|
| 39 |
+
27 O6' 43.6260 0.2980 31.6680 O.3 1 312 -0.3286
|
| 40 |
+
28 C1'' 43.2480 0.3090 34.5250 C.ar 1 312 0.0090
|
| 41 |
+
29 C2'' 42.2110 0.9560 35.2490 C.ar 1 312 0.0984
|
| 42 |
+
30 C3'' 42.5030 2.0760 36.0450 C.ar 1 312 -0.0331
|
| 43 |
+
31 C4'' 43.7880 2.5620 36.1310 C.ar 1 312 -0.0717
|
| 44 |
+
32 C5'' 44.8120 1.9560 35.4430 C.ar 1 312 -0.0737
|
| 45 |
+
33 C6'' 44.5460 0.8330 34.6440 C.ar 1 312 -0.0645
|
| 46 |
+
34 O2'' 40.9080 0.4890 35.1840 O.3 1 312 -0.3198
|
| 47 |
+
35 CME 39.7830 1.3260 35.4890 C.3 1 312 0.0599
|
| 48 |
+
36 H1 44.8982 -1.1626 25.0826 H 1 312 0.0541
|
| 49 |
+
37 H2 44.7824 0.1456 27.2054 H 1 312 0.0544
|
| 50 |
+
38 H3 43.6010 -4.7173 27.2069 H 1 312 0.0548
|
| 51 |
+
39 H4 43.9639 -5.5458 23.8082 H 1 312 0.3180
|
| 52 |
+
40 H5 43.5160 -5.4562 25.5328 H 1 312 0.3180
|
| 53 |
+
41 H6 45.2068 -2.2295 23.7149 H 1 312 0.3180
|
| 54 |
+
42 H7 44.9228 -3.7233 22.7817 H 1 312 0.3180
|
| 55 |
+
43 H8 44.0697 -0.1870 29.8719 H 1 312 0.2296
|
| 56 |
+
44 H9 42.8233 -4.1862 31.8609 H 1 312 0.0563
|
| 57 |
+
45 H10 42.8781 -5.2707 34.2159 H 1 312 0.0622
|
| 58 |
+
46 H11 41.3710 -4.3028 36.5859 H 1 312 0.0471
|
| 59 |
+
47 H12 42.8607 -3.3253 36.3584 H 1 312 0.0471
|
| 60 |
+
48 H13 42.5077 -1.9134 35.4340 H 1 312 0.0556
|
| 61 |
+
49 H14 44.4078 0.6890 32.0399 H 1 312 0.2510
|
| 62 |
+
50 H15 41.7076 2.5629 36.5976 H 1 312 0.0537
|
| 63 |
+
51 H16 43.9941 3.4301 36.7466 H 1 312 0.0579
|
| 64 |
+
52 H17 45.8215 2.3440 35.5172 H 1 312 0.0522
|
| 65 |
+
53 H18 45.3600 0.3597 34.1070 H 1 312 0.0578
|
| 66 |
+
54 H19 38.8540 0.7488 35.3715 H 1 312 0.0579
|
| 67 |
+
55 H20 39.7693 2.1861 34.8035 H 1 312 0.0579
|
| 68 |
+
56 H21 39.8632 1.6846 36.5258 H 1 312 0.0579
|
| 69 |
+
@<TRIPOS>BOND
|
| 70 |
+
1 1 2 ar
|
| 71 |
+
2 1 6 ar
|
| 72 |
+
3 1 7 1
|
| 73 |
+
4 2 3 ar
|
| 74 |
+
5 3 4 ar
|
| 75 |
+
6 4 5 ar
|
| 76 |
+
7 4 10 1
|
| 77 |
+
8 5 6 ar
|
| 78 |
+
9 5 11 1
|
| 79 |
+
10 7 8 ar
|
| 80 |
+
11 7 9 ar
|
| 81 |
+
12 10 12 1
|
| 82 |
+
13 11 12 2
|
| 83 |
+
14 12 13 1
|
| 84 |
+
15 13 14 ar
|
| 85 |
+
16 13 26 ar
|
| 86 |
+
17 14 15 ar
|
| 87 |
+
18 15 16 1
|
| 88 |
+
19 15 24 ar
|
| 89 |
+
20 16 17 1
|
| 90 |
+
21 16 20 1
|
| 91 |
+
22 17 18 ar
|
| 92 |
+
23 17 19 ar
|
| 93 |
+
24 20 21 1
|
| 94 |
+
25 21 22 ar
|
| 95 |
+
26 21 23 ar
|
| 96 |
+
27 24 25 ar
|
| 97 |
+
28 25 26 ar
|
| 98 |
+
29 25 28 1
|
| 99 |
+
30 26 27 1
|
| 100 |
+
31 28 29 ar
|
| 101 |
+
32 28 33 ar
|
| 102 |
+
33 29 30 ar
|
| 103 |
+
34 29 34 1
|
| 104 |
+
35 30 31 ar
|
| 105 |
+
36 31 32 ar
|
| 106 |
+
37 32 33 ar
|
| 107 |
+
38 34 35 1
|
| 108 |
+
39 2 36 1
|
| 109 |
+
40 3 37 1
|
| 110 |
+
41 6 38 1
|
| 111 |
+
42 8 39 1
|
| 112 |
+
43 8 40 1
|
| 113 |
+
44 9 41 1
|
| 114 |
+
45 9 42 1
|
| 115 |
+
46 10 43 1
|
| 116 |
+
47 14 44 1
|
| 117 |
+
48 16 45 1
|
| 118 |
+
49 20 46 1
|
| 119 |
+
50 20 47 1
|
| 120 |
+
51 24 48 1
|
| 121 |
+
52 27 49 1
|
| 122 |
+
53 30 50 1
|
| 123 |
+
54 31 51 1
|
| 124 |
+
55 32 52 1
|
| 125 |
+
56 33 53 1
|
| 126 |
+
57 35 54 1
|
| 127 |
+
58 35 55 1
|
| 128 |
+
59 35 56 1
|
| 129 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 130 |
+
1 312 1
|
| 131 |
+
|
1o2z/1o2z_ligand.sdf
ADDED
|
@@ -0,0 +1,121 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1o2z_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
56 59 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
44.2790 -3.0530 25.9510 C 0 0 0 0 0
|
| 6 |
+
44.5940 -1.6590 25.9970 C 0 0 0 0 0
|
| 7 |
+
44.5240 -0.9070 27.1850 C 0 0 0 0 0
|
| 8 |
+
44.1120 -1.5700 28.3210 C 0 0 0 0 0
|
| 9 |
+
43.7890 -2.8720 28.3250 C 0 0 0 0 0
|
| 10 |
+
43.8590 -3.6650 27.1730 C 0 0 0 0 0
|
| 11 |
+
44.3530 -3.7730 24.7400 C 0 0 0 0 0
|
| 12 |
+
43.9120 -5.0160 24.6900 N 0 0 0 0 0
|
| 13 |
+
44.8650 -3.2000 23.6670 N 0 0 0 0 0
|
| 14 |
+
43.9270 -1.1470 29.5270 N 0 0 0 0 0
|
| 15 |
+
43.4130 -3.2960 29.5200 N 0 0 0 0 0
|
| 16 |
+
43.5260 -2.1690 30.2190 C 0 0 0 0 0
|
| 17 |
+
43.2490 -2.0920 31.6190 C 0 0 0 0 0
|
| 18 |
+
42.8920 -3.2290 32.3650 C 0 0 0 0 0
|
| 19 |
+
42.6230 -3.1660 33.7340 C 0 0 0 0 0
|
| 20 |
+
42.2290 -4.4390 34.5270 C 0 0 0 0 0
|
| 21 |
+
40.7860 -4.7230 34.0640 C 0 0 0 0 0
|
| 22 |
+
40.6870 -5.4970 33.1190 O 0 0 0 0 0
|
| 23 |
+
39.8600 -4.1650 34.6370 O 0 0 0 0 0
|
| 24 |
+
42.3800 -4.2920 36.1480 C 0 0 0 0 0
|
| 25 |
+
43.2280 -5.4210 36.8500 C 0 0 0 0 0
|
| 26 |
+
43.0690 -6.5880 36.5120 O 0 0 0 0 0
|
| 27 |
+
44.0240 -5.0800 37.7240 O 0 0 0 0 0
|
| 28 |
+
42.7200 -1.9600 34.3720 C 0 0 0 0 0
|
| 29 |
+
43.0730 -0.8160 33.7240 C 0 0 0 0 0
|
| 30 |
+
43.3290 -0.8750 32.3480 C 0 0 0 0 0
|
| 31 |
+
43.6260 0.2980 31.6680 O 0 0 0 0 0
|
| 32 |
+
43.2480 0.3090 34.5250 C 0 0 0 0 0
|
| 33 |
+
42.2110 0.9560 35.2490 C 0 0 0 0 0
|
| 34 |
+
42.5030 2.0760 36.0450 C 0 0 0 0 0
|
| 35 |
+
43.7880 2.5620 36.1310 C 0 0 0 0 0
|
| 36 |
+
44.8120 1.9560 35.4430 C 0 0 0 0 0
|
| 37 |
+
44.5460 0.8330 34.6440 C 0 0 0 0 0
|
| 38 |
+
40.9080 0.4890 35.1840 O 0 0 0 0 0
|
| 39 |
+
39.7830 1.3260 35.4890 C 0 0 0 0 0
|
| 40 |
+
44.8998 -1.1598 25.0776 H 0 0 0 0 0
|
| 41 |
+
44.7838 0.1514 27.2056 H 0 0 0 0 0
|
| 42 |
+
43.5996 -4.7231 27.2071 H 0 0 0 0 0
|
| 43 |
+
43.9654 -5.5414 23.8174 H 0 0 0 0 0
|
| 44 |
+
43.5178 -5.4512 25.5240 H 0 0 0 0 0
|
| 45 |
+
44.9222 -3.7182 22.7903 H 0 0 0 0 0
|
| 46 |
+
42.8229 -4.1915 31.8581 H 0 0 0 0 0
|
| 47 |
+
42.9033 -5.2703 34.3211 H 0 0 0 0 0
|
| 48 |
+
41.5616 -5.7932 32.8564 H 0 0 0 0 0
|
| 49 |
+
41.3737 -4.3538 36.5624 H 0 0 0 0 0
|
| 50 |
+
42.9008 -3.3518 36.3293 H 0 0 0 0 0
|
| 51 |
+
43.9906 -4.1266 37.8313 H 0 0 0 0 0
|
| 52 |
+
42.5065 -1.9131 35.4399 H 0 0 0 0 0
|
| 53 |
+
43.6452 1.0302 32.2886 H 0 0 0 0 0
|
| 54 |
+
41.7032 2.5656 36.6007 H 0 0 0 0 0
|
| 55 |
+
43.9952 3.4349 36.7500 H 0 0 0 0 0
|
| 56 |
+
45.8271 2.3461 35.5176 H 0 0 0 0 0
|
| 57 |
+
45.3645 0.3571 34.1040 H 0 0 0 0 0
|
| 58 |
+
39.8637 1.6807 36.5165 H 0 0 0 0 0
|
| 59 |
+
39.7706 2.1779 34.8091 H 0 0 0 0 0
|
| 60 |
+
38.8632 0.7529 35.3722 H 0 0 0 0 0
|
| 61 |
+
1 2 4 0 0 0
|
| 62 |
+
1 6 4 0 0 0
|
| 63 |
+
1 7 1 0 0 0
|
| 64 |
+
2 3 4 0 0 0
|
| 65 |
+
3 4 4 0 0 0
|
| 66 |
+
4 5 4 0 0 0
|
| 67 |
+
4 10 4 0 0 0
|
| 68 |
+
5 6 4 0 0 0
|
| 69 |
+
5 11 4 0 0 0
|
| 70 |
+
7 8 1 0 0 0
|
| 71 |
+
7 9 2 0 0 0
|
| 72 |
+
10 12 4 0 0 0
|
| 73 |
+
11 12 4 0 0 0
|
| 74 |
+
12 13 1 0 0 0
|
| 75 |
+
13 14 4 0 0 0
|
| 76 |
+
13 26 4 0 0 0
|
| 77 |
+
14 15 4 0 0 0
|
| 78 |
+
15 16 1 0 0 0
|
| 79 |
+
15 24 4 0 0 0
|
| 80 |
+
16 17 1 0 0 0
|
| 81 |
+
16 20 1 0 0 0
|
| 82 |
+
17 18 1 0 0 0
|
| 83 |
+
17 19 2 0 0 0
|
| 84 |
+
20 21 1 0 0 0
|
| 85 |
+
21 22 2 0 0 0
|
| 86 |
+
21 23 1 0 0 0
|
| 87 |
+
24 25 4 0 0 0
|
| 88 |
+
25 26 4 0 0 0
|
| 89 |
+
25 28 1 0 0 0
|
| 90 |
+
26 27 1 0 0 0
|
| 91 |
+
28 29 4 0 0 0
|
| 92 |
+
28 33 4 0 0 0
|
| 93 |
+
29 30 4 0 0 0
|
| 94 |
+
29 34 1 0 0 0
|
| 95 |
+
30 31 4 0 0 0
|
| 96 |
+
31 32 4 0 0 0
|
| 97 |
+
32 33 4 0 0 0
|
| 98 |
+
34 35 1 0 0 0
|
| 99 |
+
2 36 1 0 0 0
|
| 100 |
+
3 37 1 0 0 0
|
| 101 |
+
6 38 1 0 0 0
|
| 102 |
+
8 39 1 0 0 0
|
| 103 |
+
8 40 1 0 0 0
|
| 104 |
+
9 41 1 0 0 0
|
| 105 |
+
14 42 1 0 0 0
|
| 106 |
+
16 43 1 0 0 0
|
| 107 |
+
18 44 1 0 0 0
|
| 108 |
+
20 45 1 0 0 0
|
| 109 |
+
20 46 1 0 0 0
|
| 110 |
+
23 47 1 0 0 0
|
| 111 |
+
24 48 1 0 0 0
|
| 112 |
+
27 49 1 0 0 0
|
| 113 |
+
30 50 1 0 0 0
|
| 114 |
+
31 51 1 0 0 0
|
| 115 |
+
32 52 1 0 0 0
|
| 116 |
+
33 53 1 0 0 0
|
| 117 |
+
35 54 1 0 0 0
|
| 118 |
+
35 55 1 0 0 0
|
| 119 |
+
35 56 1 0 0 0
|
| 120 |
+
M END
|
| 121 |
+
$$$$
|
1o2z/1o2z_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1o2z/1o2z_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1q3d/1q3d_ligand.mol2
ADDED
|
@@ -0,0 +1,147 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:50 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1q3d_ligand
|
| 7 |
+
62 69 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 37.4110 11.3740 33.2760 C.ar 1 STU -0.0696
|
| 14 |
+
2 C2 36.4690 11.9420 32.4000 C.ar 1 STU -0.0759
|
| 15 |
+
3 C3 36.2810 11.4040 31.0730 C.ar 1 STU -0.0739
|
| 16 |
+
4 C4 37.0320 10.3000 30.6100 C.ar 1 STU -0.0408
|
| 17 |
+
5 C5 38.0110 9.6980 31.4950 C.ar 1 STU 0.0695
|
| 18 |
+
6 N6 38.8810 8.5890 31.3470 N.pl3 1 STU -0.2292
|
| 19 |
+
7 C7 39.5630 8.4540 32.5410 C.ar 1 STU 0.0978
|
| 20 |
+
8 C8 40.5000 7.4290 32.9490 C.ar 1 STU 0.0952
|
| 21 |
+
9 N9 41.0170 6.3890 32.2050 N.pl3 1 STU -0.2376
|
| 22 |
+
10 C10 41.8630 5.6530 33.0380 C.ar 1 STU 0.0681
|
| 23 |
+
11 C11 42.6520 4.4930 32.6490 C.ar 1 STU -0.0404
|
| 24 |
+
12 C12 43.4490 3.9950 33.7140 C.ar 1 STU -0.0732
|
| 25 |
+
13 C13 43.4700 4.5600 35.0160 C.ar 1 STU -0.0750
|
| 26 |
+
14 C14 42.6940 5.6880 35.3840 C.ar 1 STU -0.0685
|
| 27 |
+
15 C15 41.8700 6.2410 34.3300 C.ar 1 STU -0.0072
|
| 28 |
+
16 C16 41.0080 7.3750 34.2620 C.ar 1 STU -0.0018
|
| 29 |
+
17 C17 40.5750 8.3860 35.1900 C.ar 1 STU 0.0320
|
| 30 |
+
18 C18 40.9550 8.6580 36.5920 C.2 1 STU 0.1871
|
| 31 |
+
19 N19 40.1490 9.6710 37.0110 N.am 1 STU -0.2790
|
| 32 |
+
20 C20 39.3860 10.2770 35.9720 C.3 1 STU 0.0603
|
| 33 |
+
21 C21 39.6690 9.3810 34.7880 C.ar 1 STU -0.0168
|
| 34 |
+
22 C22 39.1580 9.4250 33.4730 C.ar 1 STU 0.0011
|
| 35 |
+
23 C23 38.1890 10.2330 32.8200 C.ar 1 STU -0.0075
|
| 36 |
+
24 C24 39.0100 7.6130 30.1950 C.3 1 STU 0.2020
|
| 37 |
+
25 C25 38.0210 6.3510 30.3680 C.3 1 STU 0.1556
|
| 38 |
+
26 C26 38.5770 4.9940 29.7840 C.3 1 STU 0.0141
|
| 39 |
+
27 C27 39.9570 4.7650 30.4360 C.3 1 STU 0.0455
|
| 40 |
+
28 C28 40.7830 6.0300 30.8000 C.3 1 STU 0.1668
|
| 41 |
+
29 O29 40.4260 7.2110 30.1210 O.3 1 STU -0.3149
|
| 42 |
+
30 O30 41.8680 8.0920 37.2510 O.2 1 STU -0.3964
|
| 43 |
+
31 N31 37.5720 3.9090 29.9630 N.4 1 STU 0.2291
|
| 44 |
+
32 C32 36.4640 3.8880 28.9580 C.3 1 STU -0.0445
|
| 45 |
+
33 O33 37.9400 6.1060 31.8040 O.3 1 STU -0.3686
|
| 46 |
+
34 C34 36.6650 6.3720 32.4410 C.3 1 STU 0.0373
|
| 47 |
+
35 C35 38.8300 8.2060 28.7750 C.3 1 STU -0.0059
|
| 48 |
+
36 H1 37.5544 11.7786 34.2714 H 1 STU 0.0566
|
| 49 |
+
37 H2 35.8785 12.7915 32.7237 H 1 STU 0.0516
|
| 50 |
+
38 H3 35.5468 11.8575 30.4169 H 1 STU 0.0561
|
| 51 |
+
39 H4 36.8790 9.9096 29.6104 H 1 STU 0.0538
|
| 52 |
+
40 H5 42.6333 4.0576 31.6565 H 1 STU 0.0539
|
| 53 |
+
41 H6 44.0778 3.1333 33.5213 H 1 STU 0.0568
|
| 54 |
+
42 H7 44.1100 4.1074 35.7647 H 1 STU 0.0516
|
| 55 |
+
43 H8 42.7161 6.1067 36.3836 H 1 STU 0.0576
|
| 56 |
+
44 H9 40.0968 9.9646 37.9655 H 1 STU 0.1863
|
| 57 |
+
45 H10 39.7234 11.3063 35.7804 H 1 STU 0.0679
|
| 58 |
+
46 H11 38.3140 10.2824 36.2183 H 1 STU 0.0679
|
| 59 |
+
47 H12 37.0386 6.5812 29.9300 H 1 STU 0.0710
|
| 60 |
+
48 H13 38.7349 5.1098 28.7016 H 1 STU 0.0880
|
| 61 |
+
49 H14 40.5589 4.1652 29.7374 H 1 STU 0.0372
|
| 62 |
+
50 H15 39.7957 4.1957 31.3633 H 1 STU 0.0372
|
| 63 |
+
51 H16 41.7836 5.7760 30.4203 H 1 STU 0.0933
|
| 64 |
+
52 H17 37.1606 4.0140 30.8772 H 1 STU 0.2014
|
| 65 |
+
53 H18 38.0553 3.0259 29.9114 H 1 STU 0.2014
|
| 66 |
+
54 H19 35.7828 3.0535 29.1807 H 1 STU 0.0777
|
| 67 |
+
55 H20 36.8854 3.7583 27.9502 H 1 STU 0.0777
|
| 68 |
+
56 H21 35.9090 4.8366 29.0042 H 1 STU 0.0777
|
| 69 |
+
57 H22 36.7382 6.1482 33.5155 H 1 STU 0.0524
|
| 70 |
+
58 H23 35.8889 5.7386 31.9866 H 1 STU 0.0524
|
| 71 |
+
59 H24 36.4006 7.4309 32.3042 H 1 STU 0.0524
|
| 72 |
+
60 H25 38.9448 7.4077 28.0270 H 1 STU 0.0284
|
| 73 |
+
61 H26 39.5903 8.9820 28.6026 H 1 STU 0.0284
|
| 74 |
+
62 H27 37.8271 8.6492 28.6871 H 1 STU 0.0284
|
| 75 |
+
@<TRIPOS>BOND
|
| 76 |
+
1 1 2 ar
|
| 77 |
+
2 1 23 ar
|
| 78 |
+
3 2 3 ar
|
| 79 |
+
4 3 4 ar
|
| 80 |
+
5 4 5 ar
|
| 81 |
+
6 5 6 1
|
| 82 |
+
7 5 23 ar
|
| 83 |
+
8 6 7 1
|
| 84 |
+
9 6 24 1
|
| 85 |
+
10 7 8 ar
|
| 86 |
+
11 7 22 ar
|
| 87 |
+
12 8 9 1
|
| 88 |
+
13 8 16 ar
|
| 89 |
+
14 9 10 1
|
| 90 |
+
15 9 28 1
|
| 91 |
+
16 10 11 ar
|
| 92 |
+
17 10 15 ar
|
| 93 |
+
18 11 12 ar
|
| 94 |
+
19 12 13 ar
|
| 95 |
+
20 13 14 ar
|
| 96 |
+
21 14 15 ar
|
| 97 |
+
22 15 16 1
|
| 98 |
+
23 16 17 ar
|
| 99 |
+
24 17 18 1
|
| 100 |
+
25 17 21 ar
|
| 101 |
+
26 18 19 am
|
| 102 |
+
27 18 30 2
|
| 103 |
+
28 19 20 1
|
| 104 |
+
29 20 21 1
|
| 105 |
+
30 21 22 ar
|
| 106 |
+
31 22 23 1
|
| 107 |
+
32 24 25 1
|
| 108 |
+
33 24 29 1
|
| 109 |
+
34 24 35 1
|
| 110 |
+
35 25 26 1
|
| 111 |
+
36 25 33 1
|
| 112 |
+
37 26 27 1
|
| 113 |
+
38 26 31 1
|
| 114 |
+
39 27 28 1
|
| 115 |
+
40 28 29 1
|
| 116 |
+
41 31 32 1
|
| 117 |
+
42 33 34 1
|
| 118 |
+
43 1 36 1
|
| 119 |
+
44 2 37 1
|
| 120 |
+
45 3 38 1
|
| 121 |
+
46 4 39 1
|
| 122 |
+
47 11 40 1
|
| 123 |
+
48 12 41 1
|
| 124 |
+
49 13 42 1
|
| 125 |
+
50 14 43 1
|
| 126 |
+
51 19 44 1
|
| 127 |
+
52 20 45 1
|
| 128 |
+
53 20 46 1
|
| 129 |
+
54 25 47 1
|
| 130 |
+
55 26 48 1
|
| 131 |
+
56 27 49 1
|
| 132 |
+
57 27 50 1
|
| 133 |
+
58 28 51 1
|
| 134 |
+
59 31 52 1
|
| 135 |
+
60 31 53 1
|
| 136 |
+
61 32 54 1
|
| 137 |
+
62 32 55 1
|
| 138 |
+
63 32 56 1
|
| 139 |
+
64 34 57 1
|
| 140 |
+
65 34 58 1
|
| 141 |
+
66 34 59 1
|
| 142 |
+
67 35 60 1
|
| 143 |
+
68 35 61 1
|
| 144 |
+
69 35 62 1
|
| 145 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 146 |
+
1 STU 1
|
| 147 |
+
|
1q3d/1q3d_ligand.sdf
ADDED
|
@@ -0,0 +1,137 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1q3d_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
62 69 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
37.4110 11.3740 33.2760 C 0 0 0 0 0
|
| 6 |
+
36.4690 11.9420 32.4000 C 0 0 0 0 0
|
| 7 |
+
36.2810 11.4040 31.0730 C 0 0 0 0 0
|
| 8 |
+
37.0320 10.3000 30.6100 C 0 0 0 0 0
|
| 9 |
+
38.0110 9.6980 31.4950 C 0 0 0 0 0
|
| 10 |
+
38.8810 8.5890 31.3470 N 0 0 0 0 0
|
| 11 |
+
39.5630 8.4540 32.5410 C 0 0 0 0 0
|
| 12 |
+
40.5000 7.4290 32.9490 C 0 0 0 0 0
|
| 13 |
+
41.0170 6.3890 32.2050 N 0 0 0 0 0
|
| 14 |
+
41.8630 5.6530 33.0380 C 0 0 0 0 0
|
| 15 |
+
42.6520 4.4930 32.6490 C 0 0 0 0 0
|
| 16 |
+
43.4490 3.9950 33.7140 C 0 0 0 0 0
|
| 17 |
+
43.4700 4.5600 35.0160 C 0 0 0 0 0
|
| 18 |
+
42.6940 5.6880 35.3840 C 0 0 0 0 0
|
| 19 |
+
41.8700 6.2410 34.3300 C 0 0 0 0 0
|
| 20 |
+
41.0080 7.3750 34.2620 C 0 0 0 0 0
|
| 21 |
+
40.5750 8.3860 35.1900 C 0 0 0 0 0
|
| 22 |
+
40.9550 8.6580 36.5920 C 0 0 0 0 0
|
| 23 |
+
40.1490 9.6710 37.0110 N 0 0 0 0 0
|
| 24 |
+
39.3860 10.2770 35.9720 C 0 0 0 0 0
|
| 25 |
+
39.6690 9.3810 34.7880 C 0 0 0 0 0
|
| 26 |
+
39.1580 9.4250 33.4730 C 0 0 0 0 0
|
| 27 |
+
38.1890 10.2330 32.8200 C 0 0 0 0 0
|
| 28 |
+
39.0100 7.6130 30.1950 C 0 0 0 0 0
|
| 29 |
+
38.0210 6.3510 30.3680 C 0 0 0 0 0
|
| 30 |
+
38.5770 4.9940 29.7840 C 0 0 0 0 0
|
| 31 |
+
39.9570 4.7650 30.4360 C 0 0 0 0 0
|
| 32 |
+
40.7830 6.0300 30.8000 C 0 0 0 0 0
|
| 33 |
+
40.4260 7.2110 30.1210 O 0 0 0 0 0
|
| 34 |
+
41.8680 8.0920 37.2510 O 0 0 0 0 0
|
| 35 |
+
37.5720 3.9090 29.9630 N 0 3 0 0 0
|
| 36 |
+
36.4640 3.8880 28.9580 C 0 0 0 0 0
|
| 37 |
+
37.9400 6.1060 31.8040 O 0 0 0 0 0
|
| 38 |
+
36.6650 6.3720 32.4410 C 0 0 0 0 0
|
| 39 |
+
38.8300 8.2060 28.7750 C 0 0 0 0 0
|
| 40 |
+
37.5552 11.7808 34.2769 H 0 0 0 0 0
|
| 41 |
+
35.8753 12.7962 32.7255 H 0 0 0 0 0
|
| 42 |
+
35.5428 11.8600 30.4133 H 0 0 0 0 0
|
| 43 |
+
36.8782 9.9075 29.6048 H 0 0 0 0 0
|
| 44 |
+
42.6332 4.0552 31.6510 H 0 0 0 0 0
|
| 45 |
+
44.0813 3.1285 33.5202 H 0 0 0 0 0
|
| 46 |
+
44.1135 4.1049 35.7689 H 0 0 0 0 0
|
| 47 |
+
42.7162 6.1090 36.3892 H 0 0 0 0 0
|
| 48 |
+
40.0958 9.9704 37.9846 H 0 0 0 0 0
|
| 49 |
+
39.6597 11.3169 35.7939 H 0 0 0 0 0
|
| 50 |
+
38.3243 10.3469 36.2088 H 0 0 0 0 0
|
| 51 |
+
37.0941 6.6006 29.8516 H 0 0 0 0 0
|
| 52 |
+
38.7338 5.0141 28.7055 H 0 0 0 0 0
|
| 53 |
+
40.5494 4.2247 29.6975 H 0 0 0 0 0
|
| 54 |
+
39.7599 4.2562 31.3796 H 0 0 0 0 0
|
| 55 |
+
41.7274 5.6240 30.4376 H 0 0 0 0 0
|
| 56 |
+
37.1370 4.0623 30.8728 H 0 0 0 0 0
|
| 57 |
+
38.0743 3.0271 29.8610 H 0 0 0 0 0
|
| 58 |
+
35.9149 4.8285 29.0047 H 0 0 0 0 0
|
| 59 |
+
36.8829 3.7595 27.9599 H 0 0 0 0 0
|
| 60 |
+
35.7897 3.0608 29.1797 H 0 0 0 0 0
|
| 61 |
+
36.4042 7.4215 32.3047 H 0 0 0 0 0
|
| 62 |
+
35.8969 5.7439 31.9899 H 0 0 0 0 0
|
| 63 |
+
36.7388 6.1499 33.5056 H 0 0 0 0 0
|
| 64 |
+
39.0707 7.4457 28.0320 H 0 0 0 0 0
|
| 65 |
+
37.7968 8.5282 28.6455 H 0 0 0 0 0
|
| 66 |
+
39.4963 9.0598 28.6521 H 0 0 0 0 0
|
| 67 |
+
1 2 4 0 0 0
|
| 68 |
+
1 23 4 0 0 0
|
| 69 |
+
2 3 4 0 0 0
|
| 70 |
+
3 4 4 0 0 0
|
| 71 |
+
4 5 4 0 0 0
|
| 72 |
+
5 6 4 0 0 0
|
| 73 |
+
5 23 4 0 0 0
|
| 74 |
+
6 7 4 0 0 0
|
| 75 |
+
6 24 1 0 0 0
|
| 76 |
+
7 8 4 0 0 0
|
| 77 |
+
7 22 4 0 0 0
|
| 78 |
+
8 9 4 0 0 0
|
| 79 |
+
8 16 4 0 0 0
|
| 80 |
+
9 10 4 0 0 0
|
| 81 |
+
9 28 1 0 0 0
|
| 82 |
+
10 11 4 0 0 0
|
| 83 |
+
10 15 4 0 0 0
|
| 84 |
+
11 12 4 0 0 0
|
| 85 |
+
12 13 4 0 0 0
|
| 86 |
+
13 14 4 0 0 0
|
| 87 |
+
14 15 4 0 0 0
|
| 88 |
+
15 16 4 0 0 0
|
| 89 |
+
16 17 4 0 0 0
|
| 90 |
+
17 18 1 0 0 0
|
| 91 |
+
17 21 4 0 0 0
|
| 92 |
+
18 19 1 0 0 0
|
| 93 |
+
18 30 2 0 0 0
|
| 94 |
+
19 20 1 0 0 0
|
| 95 |
+
20 21 1 0 0 0
|
| 96 |
+
21 22 4 0 0 0
|
| 97 |
+
22 23 4 0 0 0
|
| 98 |
+
24 25 1 0 0 0
|
| 99 |
+
24 29 1 0 0 0
|
| 100 |
+
24 35 1 0 0 0
|
| 101 |
+
25 26 1 0 0 0
|
| 102 |
+
25 33 1 0 0 0
|
| 103 |
+
26 27 1 0 0 0
|
| 104 |
+
26 31 1 0 0 0
|
| 105 |
+
27 28 1 0 0 0
|
| 106 |
+
28 29 1 0 0 0
|
| 107 |
+
31 32 1 0 0 0
|
| 108 |
+
33 34 1 0 0 0
|
| 109 |
+
1 36 1 0 0 0
|
| 110 |
+
2 37 1 0 0 0
|
| 111 |
+
3 38 1 0 0 0
|
| 112 |
+
4 39 1 0 0 0
|
| 113 |
+
11 40 1 0 0 0
|
| 114 |
+
12 41 1 0 0 0
|
| 115 |
+
13 42 1 0 0 0
|
| 116 |
+
14 43 1 0 0 0
|
| 117 |
+
19 44 1 0 0 0
|
| 118 |
+
20 45 1 0 0 0
|
| 119 |
+
20 46 1 0 0 0
|
| 120 |
+
25 47 1 0 0 0
|
| 121 |
+
26 48 1 0 0 0
|
| 122 |
+
27 49 1 0 0 0
|
| 123 |
+
27 50 1 0 0 0
|
| 124 |
+
28 51 1 0 0 0
|
| 125 |
+
31 52 1 0 0 0
|
| 126 |
+
31 53 1 0 0 0
|
| 127 |
+
32 54 1 0 0 0
|
| 128 |
+
32 55 1 0 0 0
|
| 129 |
+
32 56 1 0 0 0
|
| 130 |
+
34 57 1 0 0 0
|
| 131 |
+
34 58 1 0 0 0
|
| 132 |
+
34 59 1 0 0 0
|
| 133 |
+
35 60 1 0 0 0
|
| 134 |
+
35 61 1 0 0 0
|
| 135 |
+
35 62 1 0 0 0
|
| 136 |
+
M END
|
| 137 |
+
$$$$
|
1q3d/1q3d_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1q3d/1q3d_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1qja/1qja_ligand.mol2
ADDED
|
@@ -0,0 +1,304 @@
|
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|
|
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|
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|
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|
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|
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|
|
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|
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|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
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|
|
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|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
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|
|
|
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|
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|
|
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|
|
|
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|
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|
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|
|
|
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|
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|
|
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|
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|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:47 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1qja_ligand
|
| 7 |
+
143 145 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N 23.0470 20.9490 40.5100 N.4 1 ARG 0.2379
|
| 14 |
+
2 CA 23.9850 22.1010 40.5960 C.3 1 ARG 0.0651
|
| 15 |
+
3 C 25.3500 21.7780 40.0180 C.2 1 ARG 0.2267
|
| 16 |
+
4 O 25.9990 20.8460 40.5070 O.2 1 ARG -0.3907
|
| 17 |
+
5 CB 24.1870 22.4960 42.0630 C.3 1 ARG 0.0110
|
| 18 |
+
6 CG 24.4040 24.0020 42.2000 C.3 1 ARG -0.0125
|
| 19 |
+
7 CD 24.2370 24.3780 43.6600 C.3 1 ARG 0.0629
|
| 20 |
+
8 NE 25.2620 23.7400 44.4810 N.pl3 1 ARG -0.2723
|
| 21 |
+
9 CZ 25.3730 23.8250 45.8060 C.cat 1 ARG 0.2882
|
| 22 |
+
10 NH1 24.5260 24.5010 46.5650 N.pl3 1 ARG -0.2849
|
| 23 |
+
11 NH2 26.3890 23.2000 46.3980 N.pl3 1 ARG -0.2849
|
| 24 |
+
12 N 25.8390 22.5620 39.0850 N.am 1 LEU -0.2610
|
| 25 |
+
13 CA 27.1260 22.3130 38.4460 C.3 1 LEU 0.1313
|
| 26 |
+
14 C 28.2820 22.7110 39.3550 C.2 1 LEU 0.2040
|
| 27 |
+
15 O 29.3430 22.0970 39.3870 O.2 1 LEU -0.3944
|
| 28 |
+
16 CB 27.1910 23.0970 37.1270 C.3 1 LEU -0.0101
|
| 29 |
+
17 CG 26.0850 22.7960 36.1060 C.3 1 LEU -0.0425
|
| 30 |
+
18 CD1 26.3260 23.5710 34.8190 C.3 1 LEU -0.0625
|
| 31 |
+
19 CD2 25.9550 21.3060 35.8040 C.3 1 LEU -0.0625
|
| 32 |
+
20 N 28.0750 23.7680 40.1170 N.am 1 TYR -0.2621
|
| 33 |
+
21 CA 29.1120 24.2460 41.0400 C.3 1 TYR 0.1390
|
| 34 |
+
22 C 28.9700 23.5590 42.3980 C.2 1 TYR 0.2059
|
| 35 |
+
23 O 27.9540 22.9660 42.7600 O.2 1 TYR -0.3942
|
| 36 |
+
24 CB 29.0550 25.7400 41.1570 C.3 1 TYR 0.0163
|
| 37 |
+
25 CG 27.6900 26.2990 41.4800 C.ar 1 TYR -0.0493
|
| 38 |
+
26 CD1 26.8040 26.5780 40.4470 C.ar 1 TYR -0.0685
|
| 39 |
+
27 CD2 27.3140 26.5450 42.7940 C.ar 1 TYR -0.0685
|
| 40 |
+
28 CE1 25.5580 27.1140 40.7510 C.ar 1 TYR -0.0398
|
| 41 |
+
29 CE2 26.0740 27.0880 43.0970 C.ar 1 TYR -0.0398
|
| 42 |
+
30 CZ 25.1990 27.3540 42.0670 C.ar 1 TYR 0.0805
|
| 43 |
+
31 OH 23.9520 27.8910 42.3120 O.3 1 TYR -0.3376
|
| 44 |
+
32 N 30.0880 23.5510 43.1340 N.am 1 HIS -0.2618
|
| 45 |
+
33 CA 30.1090 22.8070 44.3750 C.3 1 HIS 0.1421
|
| 46 |
+
34 C 30.4460 23.6110 45.5990 C.2 1 HIS 0.2061
|
| 47 |
+
35 O 31.1390 24.5920 45.6060 O.2 1 HIS -0.3942
|
| 48 |
+
36 CB 31.2030 21.7020 44.2650 C.3 1 HIS 0.0427
|
| 49 |
+
37 CG 30.9560 20.8130 43.0840 C.2 1 HIS 0.0561
|
| 50 |
+
38 ND1 31.3410 21.1590 41.8110 N.pl3 1 HIS -0.2623
|
| 51 |
+
39 CD2 30.3310 19.6150 42.9910 C.2 1 HIS -0.0276
|
| 52 |
+
40 CE1 30.9760 20.1980 40.9770 C.2 1 HIS 0.0875
|
| 53 |
+
41 NE2 30.3610 19.2510 41.6650 N.2 1 HIS -0.3437
|
| 54 |
+
42 N 29.9160 23.0770 46.6960 N.am 1 SEP -0.2611
|
| 55 |
+
43 CA 30.3410 23.6540 47.9800 C.3 1 SEP 0.1586
|
| 56 |
+
44 CB 29.1660 24.0260 48.8120 C.3 1 SEP 0.1184
|
| 57 |
+
45 OG 28.6670 22.7100 49.0790 O.3 1 SEP -0.2714
|
| 58 |
+
46 C 31.1410 22.4950 48.5940 C.2 1 SEP 0.2065
|
| 59 |
+
47 O 31.3070 21.5390 47.8400 O.2 1 SEP -0.3943
|
| 60 |
+
48 P 26.8800 22.5530 49.7790 P.3 1 SEP 0.2010
|
| 61 |
+
49 O1P 25.9470 23.4430 49.1240 O.co2 1 SEP -0.5537
|
| 62 |
+
50 O2P 27.2300 23.0520 51.1690 O.co2 1 SEP -0.5537
|
| 63 |
+
51 O3P 26.4190 21.1030 49.9730 O.co2 1 SEP -0.5537
|
| 64 |
+
52 N 31.6160 22.6470 49.7920 N.am 1 LEU -0.2636
|
| 65 |
+
53 CA 32.4650 21.6560 50.4410 C.3 1 LEU 0.1314
|
| 66 |
+
54 C 31.7520 20.3320 50.6690 C.2 1 LEU 0.2064
|
| 67 |
+
55 O 30.6960 20.2960 51.3290 O.2 1 LEU -0.3942
|
| 68 |
+
56 CB 32.9530 22.2140 51.7860 C.3 1 LEU -0.0101
|
| 69 |
+
57 CG 34.0770 21.4450 52.5030 C.3 1 LEU -0.0425
|
| 70 |
+
58 CD1 35.3670 21.5990 51.7070 C.3 1 LEU -0.0625
|
| 71 |
+
59 CD2 34.3090 21.9510 53.9360 C.3 1 LEU -0.0625
|
| 72 |
+
60 N 32.3230 19.2690 50.1290 N.am 1 PRO -0.2498
|
| 73 |
+
61 CA 31.7470 17.9300 50.2560 C.3 1 PRO 0.1336
|
| 74 |
+
62 C 31.8860 17.4100 51.6860 C.2 1 PRO 0.2022
|
| 75 |
+
63 O 32.7260 17.9160 52.4510 O.2 1 PRO -0.3945
|
| 76 |
+
64 CB 32.5210 17.0630 49.2690 C.3 1 PRO -0.0104
|
| 77 |
+
65 CG 33.5720 17.9100 48.6580 C.3 1 PRO -0.0281
|
| 78 |
+
66 CD 33.5480 19.2730 49.2860 C.3 1 PRO 0.0369
|
| 79 |
+
67 N 31.0120 16.4760 52.0940 N.am 1 ALA -0.2801
|
| 80 |
+
68 CA 31.0560 15.9990 53.4780 C.3 1 ALA 0.0623
|
| 81 |
+
69 C 32.4660 15.4750 53.8080 C.3 1 ALA 0.0669
|
| 82 |
+
70 O 32.9760 14.8410 52.8500 O.3 1 ALA -0.3928
|
| 83 |
+
71 CB 30.0310 14.9090 53.7600 C.3 1 ALA -0.0398
|
| 84 |
+
72 H1 22.1570 21.2102 40.9047 H 1 ARG 0.2015
|
| 85 |
+
73 H2 23.4258 20.1682 41.0228 H 1 ARG 0.2015
|
| 86 |
+
74 H3 22.9227 20.6882 39.5443 H 1 ARG 0.2015
|
| 87 |
+
75 H4 23.5524 22.9477 40.0429 H 1 ARG 0.1098
|
| 88 |
+
76 H5 25.0669 21.9684 42.4597 H 1 ARG 0.0347
|
| 89 |
+
77 H6 23.2956 22.2072 42.6392 H 1 ARG 0.0347
|
| 90 |
+
78 H7 23.6639 24.5411 41.5904 H 1 ARG 0.0302
|
| 91 |
+
79 H8 25.4177 24.2637 41.8625 H 1 ARG 0.0302
|
| 92 |
+
80 H9 23.2446 24.0523 44.0049 H 1 ARG 0.0689
|
| 93 |
+
81 H10 24.3208 25.4699 43.7629 H 1 ARG 0.0689
|
| 94 |
+
82 H11 25.9656 23.1705 43.9895 H 1 ARG 0.2642
|
| 95 |
+
83 H12 24.6611 24.5323 47.5856 H 1 ARG 0.2615
|
| 96 |
+
84 H13 23.7315 24.9960 46.1353 H 1 ARG 0.2615
|
| 97 |
+
85 H14 27.0646 22.6658 45.8331 H 1 ARG 0.2615
|
| 98 |
+
86 H15 26.4993 23.2508 47.4208 H 1 ARG 0.2615
|
| 99 |
+
87 H16 25.3083 23.3608 38.8017 H 1 LEU 0.1884
|
| 100 |
+
88 H17 27.2092 21.2383 38.2266 H 1 LEU 0.0800
|
| 101 |
+
89 H18 28.1572 22.8740 36.6510 H 1 LEU 0.0315
|
| 102 |
+
90 H19 27.1408 24.1686 37.3704 H 1 LEU 0.0315
|
| 103 |
+
91 H20 25.1314 23.1348 36.5371 H 1 LEU 0.0298
|
| 104 |
+
92 H21 25.5257 23.3443 34.0992 H 1 LEU 0.0232
|
| 105 |
+
93 H22 27.2968 23.2795 34.3917 H 1 LEU 0.0232
|
| 106 |
+
94 H23 26.3296 24.6495 35.0356 H 1 LEU 0.0232
|
| 107 |
+
95 H24 25.7812 20.7559 36.7406 H 1 LEU 0.0232
|
| 108 |
+
96 H25 26.8814 20.9451 35.3333 H 1 LEU 0.0232
|
| 109 |
+
97 H26 25.1087 21.1429 35.1205 H 1 LEU 0.0232
|
| 110 |
+
98 H27 27.2003 24.2499 40.0652 H 1 TYR 0.1885
|
| 111 |
+
99 H28 30.0943 23.9761 40.6250 H 1 TYR 0.0821
|
| 112 |
+
100 H29 29.3832 26.1709 40.1996 H 1 TYR 0.0453
|
| 113 |
+
101 H30 29.7478 26.0474 41.9542 H 1 TYR 0.0453
|
| 114 |
+
102 H31 27.0806 26.3804 39.4177 H 1 TYR 0.0530
|
| 115 |
+
103 H32 28.0020 26.3084 43.5976 H 1 TYR 0.0530
|
| 116 |
+
104 H33 24.8624 27.3458 39.9525 H 1 TYR 0.0525
|
| 117 |
+
105 H34 25.7990 27.2988 44.1241 H 1 TYR 0.0525
|
| 118 |
+
106 H35 23.4906 28.0055 41.4895 H 1 TYR 0.2458
|
| 119 |
+
107 H36 30.8981 24.0526 42.8303 H 1 HIS 0.1885
|
| 120 |
+
108 H37 29.1202 22.3466 44.5176 H 1 HIS 0.0824
|
| 121 |
+
109 H38 31.1921 21.0933 45.1812 H 1 HIS 0.0491
|
| 122 |
+
110 H39 32.1872 22.1807 44.1545 H 1 HIS 0.0491
|
| 123 |
+
111 H40 31.8333 22.0249 41.5486 H 1 HIS 0.2386
|
| 124 |
+
112 H41 29.8893 19.0484 43.8094 H 1 HIS 0.0324
|
| 125 |
+
113 H42 31.1529 20.1889 39.9025 H 1 HIS 0.1149
|
| 126 |
+
114 H43 29.2621 22.3219 46.6498 H 1 SEP 0.1884
|
| 127 |
+
115 H44 30.9765 24.5394 47.8310 H 1 SEP 0.0827
|
| 128 |
+
116 H45 28.4415 24.6384 48.2552 H 1 SEP 0.0662
|
| 129 |
+
117 H46 29.4601 24.5519 49.7323 H 1 SEP 0.0662
|
| 130 |
+
118 H47 31.3891 23.4823 50.2928 H 1 LEU 0.1883
|
| 131 |
+
119 H48 33.3356 21.4709 49.7947 H 1 LEU 0.0800
|
| 132 |
+
120 H49 32.0880 22.2438 52.4648 H 1 LEU 0.0315
|
| 133 |
+
121 H50 33.3146 23.2374 51.6076 H 1 LEU 0.0315
|
| 134 |
+
122 H51 33.8020 20.3809 52.5469 H 1 LEU 0.0298
|
| 135 |
+
123 H52 36.1770 21.0523 52.2121 H 1 LEU 0.0232
|
| 136 |
+
124 H53 35.6309 22.6647 51.6389 H 1 LEU 0.0232
|
| 137 |
+
125 H54 35.2246 21.1911 50.6954 H 1 LEU 0.0232
|
| 138 |
+
126 H55 33.3816 21.8431 54.5176 H 1 LEU 0.0232
|
| 139 |
+
127 H56 34.6028 23.0107 53.9077 H 1 LEU 0.0232
|
| 140 |
+
128 H57 35.1085 21.3613 54.4082 H 1 LEU 0.0232
|
| 141 |
+
129 H58 30.6810 17.9489 49.9853 H 1 PRO 0.0802
|
| 142 |
+
130 H59 31.8431 16.6855 48.4893 H 1 PRO 0.0313
|
| 143 |
+
131 H60 32.9821 16.2148 49.7961 H 1 PRO 0.0313
|
| 144 |
+
132 H61 33.3865 18.0014 47.5776 H 1 PRO 0.0287
|
| 145 |
+
133 H62 34.5565 17.4481 48.8232 H 1 PRO 0.0287
|
| 146 |
+
134 H63 34.4446 19.4334 49.9027 H 1 PRO 0.0524
|
| 147 |
+
135 H64 33.4880 20.0557 48.5155 H 1 PRO 0.0524
|
| 148 |
+
136 H65 30.3349 16.1082 51.4566 H 1 ALA 0.1855
|
| 149 |
+
137 H66 30.8356 16.8517 54.1370 H 1 ALA 0.0576
|
| 150 |
+
138 H67 32.4000 14.8066 54.6791 H 1 ALA 0.0580
|
| 151 |
+
139 H68 33.1135 16.3305 54.0504 H 1 ALA 0.0580
|
| 152 |
+
140 H69 33.0435 15.4122 52.0939 H 1 ALA 0.2095
|
| 153 |
+
141 H70 30.1119 14.5926 54.8104 H 1 ALA 0.0253
|
| 154 |
+
142 H71 30.2208 14.0481 53.1021 H 1 ALA 0.0253
|
| 155 |
+
143 H72 29.0198 15.2988 53.5713 H 1 ALA 0.0253
|
| 156 |
+
@<TRIPOS>BOND
|
| 157 |
+
1 1 2 1
|
| 158 |
+
2 2 3 1
|
| 159 |
+
3 2 5 1
|
| 160 |
+
4 3 4 2
|
| 161 |
+
5 3 12 am
|
| 162 |
+
6 5 6 1
|
| 163 |
+
7 6 7 1
|
| 164 |
+
8 7 8 1
|
| 165 |
+
9 8 9 ar
|
| 166 |
+
10 9 10 ar
|
| 167 |
+
11 9 11 ar
|
| 168 |
+
12 12 13 1
|
| 169 |
+
13 13 14 1
|
| 170 |
+
14 13 16 1
|
| 171 |
+
15 14 15 2
|
| 172 |
+
16 14 20 am
|
| 173 |
+
17 16 17 1
|
| 174 |
+
18 17 18 1
|
| 175 |
+
19 17 19 1
|
| 176 |
+
20 20 21 1
|
| 177 |
+
21 21 22 1
|
| 178 |
+
22 21 24 1
|
| 179 |
+
23 22 23 2
|
| 180 |
+
24 22 32 am
|
| 181 |
+
25 24 25 1
|
| 182 |
+
26 25 26 ar
|
| 183 |
+
27 25 27 ar
|
| 184 |
+
28 26 28 ar
|
| 185 |
+
29 27 29 ar
|
| 186 |
+
30 28 30 ar
|
| 187 |
+
31 29 30 ar
|
| 188 |
+
32 30 31 1
|
| 189 |
+
33 32 33 1
|
| 190 |
+
34 33 34 1
|
| 191 |
+
35 33 36 1
|
| 192 |
+
36 34 35 2
|
| 193 |
+
37 34 42 am
|
| 194 |
+
38 36 37 1
|
| 195 |
+
39 37 38 1
|
| 196 |
+
40 37 39 2
|
| 197 |
+
41 38 40 1
|
| 198 |
+
42 39 41 1
|
| 199 |
+
43 40 41 2
|
| 200 |
+
44 42 43 1
|
| 201 |
+
45 43 44 1
|
| 202 |
+
46 43 46 1
|
| 203 |
+
47 44 45 1
|
| 204 |
+
48 45 48 1
|
| 205 |
+
49 46 47 2
|
| 206 |
+
50 46 52 am
|
| 207 |
+
51 48 49 ar
|
| 208 |
+
52 48 50 ar
|
| 209 |
+
53 48 51 ar
|
| 210 |
+
54 52 53 1
|
| 211 |
+
55 53 54 1
|
| 212 |
+
56 53 56 1
|
| 213 |
+
57 54 55 2
|
| 214 |
+
58 54 60 am
|
| 215 |
+
59 56 57 1
|
| 216 |
+
60 57 58 1
|
| 217 |
+
61 57 59 1
|
| 218 |
+
62 60 61 1
|
| 219 |
+
63 60 66 1
|
| 220 |
+
64 61 62 1
|
| 221 |
+
65 61 64 1
|
| 222 |
+
66 62 63 2
|
| 223 |
+
67 62 67 am
|
| 224 |
+
68 64 65 1
|
| 225 |
+
69 65 66 1
|
| 226 |
+
70 67 68 1
|
| 227 |
+
71 68 69 1
|
| 228 |
+
72 68 71 1
|
| 229 |
+
73 69 70 1
|
| 230 |
+
74 1 72 1
|
| 231 |
+
75 1 73 1
|
| 232 |
+
76 1 74 1
|
| 233 |
+
77 2 75 1
|
| 234 |
+
78 5 76 1
|
| 235 |
+
79 5 77 1
|
| 236 |
+
80 6 78 1
|
| 237 |
+
81 6 79 1
|
| 238 |
+
82 7 80 1
|
| 239 |
+
83 7 81 1
|
| 240 |
+
84 8 82 1
|
| 241 |
+
85 10 83 1
|
| 242 |
+
86 10 84 1
|
| 243 |
+
87 11 85 1
|
| 244 |
+
88 11 86 1
|
| 245 |
+
89 12 87 1
|
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1qja/1qja_ligand.sdf
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| 147 |
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30.1121 14.5963 54.8010 H 0 0 0 0 0
|
| 148 |
+
1 2 1 0 0 0
|
| 149 |
+
2 3 1 0 0 0
|
| 150 |
+
2 5 1 0 0 0
|
| 151 |
+
3 4 2 0 0 0
|
| 152 |
+
3 12 1 0 0 0
|
| 153 |
+
5 6 1 0 0 0
|
| 154 |
+
6 7 1 0 0 0
|
| 155 |
+
7 8 1 0 0 0
|
| 156 |
+
8 9 1 0 0 0
|
| 157 |
+
9 10 2 0 0 0
|
| 158 |
+
9 11 1 0 0 0
|
| 159 |
+
12 13 1 0 0 0
|
| 160 |
+
13 14 1 0 0 0
|
| 161 |
+
13 16 1 0 0 0
|
| 162 |
+
14 15 2 0 0 0
|
| 163 |
+
14 20 1 0 0 0
|
| 164 |
+
16 17 1 0 0 0
|
| 165 |
+
17 18 1 0 0 0
|
| 166 |
+
17 19 1 0 0 0
|
| 167 |
+
20 21 1 0 0 0
|
| 168 |
+
21 22 1 0 0 0
|
| 169 |
+
21 24 1 0 0 0
|
| 170 |
+
22 23 2 0 0 0
|
| 171 |
+
22 32 1 0 0 0
|
| 172 |
+
24 25 1 0 0 0
|
| 173 |
+
25 26 4 0 0 0
|
| 174 |
+
25 27 4 0 0 0
|
| 175 |
+
26 28 4 0 0 0
|
| 176 |
+
27 29 4 0 0 0
|
| 177 |
+
28 30 4 0 0 0
|
| 178 |
+
29 30 4 0 0 0
|
| 179 |
+
30 31 1 0 0 0
|
| 180 |
+
32 33 1 0 0 0
|
| 181 |
+
33 34 1 0 0 0
|
| 182 |
+
33 36 1 0 0 0
|
| 183 |
+
34 35 2 0 0 0
|
| 184 |
+
34 42 1 0 0 0
|
| 185 |
+
36 37 1 0 0 0
|
| 186 |
+
37 38 4 0 0 0
|
| 187 |
+
37 39 4 0 0 0
|
| 188 |
+
38 40 4 0 0 0
|
| 189 |
+
39 41 4 0 0 0
|
| 190 |
+
40 41 4 0 0 0
|
| 191 |
+
42 43 1 0 0 0
|
| 192 |
+
43 44 1 0 0 0
|
| 193 |
+
43 46 1 0 0 0
|
| 194 |
+
44 45 1 0 0 0
|
| 195 |
+
45 48 1 0 0 0
|
| 196 |
+
46 47 2 0 0 0
|
| 197 |
+
46 52 1 0 0 0
|
| 198 |
+
48 49 2 0 0 0
|
| 199 |
+
48 50 1 0 0 0
|
| 200 |
+
48 51 1 0 0 0
|
| 201 |
+
52 53 1 0 0 0
|
| 202 |
+
53 54 1 0 0 0
|
| 203 |
+
53 56 1 0 0 0
|
| 204 |
+
54 55 2 0 0 0
|
| 205 |
+
54 60 1 0 0 0
|
| 206 |
+
56 57 1 0 0 0
|
| 207 |
+
57 58 1 0 0 0
|
| 208 |
+
57 59 1 0 0 0
|
| 209 |
+
60 61 1 0 0 0
|
| 210 |
+
60 66 1 0 0 0
|
| 211 |
+
61 62 1 0 0 0
|
| 212 |
+
61 64 1 0 0 0
|
| 213 |
+
62 63 2 0 0 0
|
| 214 |
+
62 67 1 0 0 0
|
| 215 |
+
64 65 1 0 0 0
|
| 216 |
+
65 66 1 0 0 0
|
| 217 |
+
67 68 1 0 0 0
|
| 218 |
+
68 69 1 0 0 0
|
| 219 |
+
68 71 1 0 0 0
|
| 220 |
+
69 70 1 0 0 0
|
| 221 |
+
1 72 1 0 0 0
|
| 222 |
+
1 73 1 0 0 0
|
| 223 |
+
1 74 1 0 0 0
|
| 224 |
+
2 75 1 0 0 0
|
| 225 |
+
5 76 1 0 0 0
|
| 226 |
+
5 77 1 0 0 0
|
| 227 |
+
6 78 1 0 0 0
|
| 228 |
+
6 79 1 0 0 0
|
| 229 |
+
7 80 1 0 0 0
|
| 230 |
+
7 81 1 0 0 0
|
| 231 |
+
8 82 1 0 0 0
|
| 232 |
+
10 83 1 0 0 0
|
| 233 |
+
11 84 1 0 0 0
|
| 234 |
+
11 85 1 0 0 0
|
| 235 |
+
12 86 1 0 0 0
|
| 236 |
+
13 87 1 0 0 0
|
| 237 |
+
16 88 1 0 0 0
|
| 238 |
+
16 89 1 0 0 0
|
| 239 |
+
17 90 1 0 0 0
|
| 240 |
+
18 91 1 0 0 0
|
| 241 |
+
18 92 1 0 0 0
|
| 242 |
+
18 93 1 0 0 0
|
| 243 |
+
19 94 1 0 0 0
|
| 244 |
+
19 95 1 0 0 0
|
| 245 |
+
19 96 1 0 0 0
|
| 246 |
+
20 97 1 0 0 0
|
| 247 |
+
21 98 1 0 0 0
|
| 248 |
+
24 99 1 0 0 0
|
| 249 |
+
24100 1 0 0 0
|
| 250 |
+
26101 1 0 0 0
|
| 251 |
+
27102 1 0 0 0
|
| 252 |
+
28103 1 0 0 0
|
| 253 |
+
29104 1 0 0 0
|
| 254 |
+
31105 1 0 0 0
|
| 255 |
+
32106 1 0 0 0
|
| 256 |
+
33107 1 0 0 0
|
| 257 |
+
36108 1 0 0 0
|
| 258 |
+
36109 1 0 0 0
|
| 259 |
+
39110 1 0 0 0
|
| 260 |
+
40111 1 0 0 0
|
| 261 |
+
42112 1 0 0 0
|
| 262 |
+
43113 1 0 0 0
|
| 263 |
+
44114 1 0 0 0
|
| 264 |
+
44115 1 0 0 0
|
| 265 |
+
50116 1 0 0 0
|
| 266 |
+
51117 1 0 0 0
|
| 267 |
+
52118 1 0 0 0
|
| 268 |
+
53119 1 0 0 0
|
| 269 |
+
56120 1 0 0 0
|
| 270 |
+
56121 1 0 0 0
|
| 271 |
+
57122 1 0 0 0
|
| 272 |
+
58123 1 0 0 0
|
| 273 |
+
58124 1 0 0 0
|
| 274 |
+
58125 1 0 0 0
|
| 275 |
+
59126 1 0 0 0
|
| 276 |
+
59127 1 0 0 0
|
| 277 |
+
59128 1 0 0 0
|
| 278 |
+
61129 1 0 0 0
|
| 279 |
+
64130 1 0 0 0
|
| 280 |
+
64131 1 0 0 0
|
| 281 |
+
65132 1 0 0 0
|
| 282 |
+
65133 1 0 0 0
|
| 283 |
+
66134 1 0 0 0
|
| 284 |
+
66135 1 0 0 0
|
| 285 |
+
67136 1 0 0 0
|
| 286 |
+
68137 1 0 0 0
|
| 287 |
+
69138 1 0 0 0
|
| 288 |
+
69139 1 0 0 0
|
| 289 |
+
70140 1 0 0 0
|
| 290 |
+
71141 1 0 0 0
|
| 291 |
+
71142 1 0 0 0
|
| 292 |
+
71143 1 0 0 0
|
| 293 |
+
M END
|
| 294 |
+
$$$$
|
1qja/1qja_protein_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1ros/1ros_ligand.mol2
ADDED
|
@@ -0,0 +1,137 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
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|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:51 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1ros_ligand
|
| 7 |
+
59 62 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N1 56.2140 85.1380 10.5060 N.am 1 DEO -0.1842
|
| 14 |
+
2 C1 56.0110 86.3580 9.8880 C.2 1 DEO 0.2400
|
| 15 |
+
3 C2 54.9390 87.0010 10.6150 C.ar 1 DEO 0.0732
|
| 16 |
+
4 C3 54.5480 86.1570 11.6410 C.ar 1 DEO 0.0732
|
| 17 |
+
5 C4 53.5050 86.5050 12.5340 C.ar 1 DEO -0.0372
|
| 18 |
+
6 C5 52.8880 87.7740 12.3650 C.ar 1 DEO -0.0523
|
| 19 |
+
7 C6 53.3030 88.6460 11.3200 C.ar 1 DEO -0.0523
|
| 20 |
+
8 C7 54.3490 88.2680 10.4290 C.ar 1 DEO -0.0372
|
| 21 |
+
9 C8 55.3550 84.9500 11.5660 C.2 1 DEO 0.2400
|
| 22 |
+
10 O1 55.3070 83.9810 12.3010 O.2 1 DEO -0.3670
|
| 23 |
+
11 O2 56.6160 86.7970 8.9170 O.2 1 DEO -0.3670
|
| 24 |
+
12 C9 57.2320 84.1570 10.0920 C.3 1 DEO 0.0584
|
| 25 |
+
13 C10 56.7110 82.7980 9.5690 C.3 1 DEO -0.0121
|
| 26 |
+
14 C11 56.0030 82.7640 8.1910 C.3 1 DEO 0.0290
|
| 27 |
+
15 C12 55.7660 81.2980 7.7400 C.3 1 DEO 0.0365
|
| 28 |
+
16 C13 55.5530 81.1130 6.2190 C.2 1 DEO 0.1331
|
| 29 |
+
17 O3 56.5460 81.1010 5.4980 O.2 1 DEO -0.3796
|
| 30 |
+
18 C14 54.1630 80.9500 5.6990 C.ar 1 DEO 0.0305
|
| 31 |
+
19 C15 53.0620 80.5610 6.5110 C.ar 1 DEO -0.0447
|
| 32 |
+
20 C16 51.7730 80.4130 5.9630 C.ar 1 DEO -0.0513
|
| 33 |
+
21 C17 51.5020 80.6430 4.5910 C.ar 1 DEO -0.0205
|
| 34 |
+
22 C18 52.6090 81.0360 3.7860 C.ar 1 DEO -0.0513
|
| 35 |
+
23 C19 53.9110 81.1890 4.3200 C.ar 1 DEO -0.0447
|
| 36 |
+
24 C20 50.1140 80.4530 4.0140 C.ar 1 DEO -0.0251
|
| 37 |
+
25 C21 49.9150 80.3160 2.6190 C.ar 1 DEO -0.0605
|
| 38 |
+
26 C22 48.6490 80.1110 2.0540 C.ar 1 DEO -0.0304
|
| 39 |
+
27 C23 47.4860 80.0270 2.8690 C.ar 1 DEO 0.0937
|
| 40 |
+
28 C24 47.6590 80.1690 4.2680 C.ar 1 DEO -0.0304
|
| 41 |
+
29 C25 48.9490 80.3770 4.8290 C.ar 1 DEO -0.0605
|
| 42 |
+
30 O4 46.1750 79.8100 2.4140 O.3 1 DEO -0.3166
|
| 43 |
+
31 C26 45.9620 79.6540 1.0130 C.3 1 DEO 0.0683
|
| 44 |
+
32 C27 44.4740 79.4240 0.7580 C.3 1 DEO -0.0370
|
| 45 |
+
33 C28 54.6400 83.5030 8.2170 C.2 1 DEO 0.0401
|
| 46 |
+
34 O5 53.7770 83.2820 9.0340 O.co2 1 DEO -0.5686
|
| 47 |
+
35 O6 54.5160 84.4310 7.2540 O.co2 1 DEO -0.5686
|
| 48 |
+
36 H1 53.1886 85.8273 13.3186 H 1 DEO 0.0682
|
| 49 |
+
37 H2 52.0949 88.0801 13.0376 H 1 DEO 0.0662
|
| 50 |
+
38 H3 52.8183 89.6082 11.2003 H 1 DEO 0.0662
|
| 51 |
+
39 H4 54.6791 88.9305 9.6370 H 1 DEO 0.0682
|
| 52 |
+
40 H5 57.8748 83.9557 10.9616 H 1 DEO 0.0572
|
| 53 |
+
41 H6 57.8311 84.6153 9.2914 H 1 DEO 0.0572
|
| 54 |
+
42 H7 55.9958 82.4155 10.3121 H 1 DEO 0.0310
|
| 55 |
+
43 H8 57.5747 82.1196 9.5082 H 1 DEO 0.0310
|
| 56 |
+
44 H9 56.6554 83.2604 7.4576 H 1 DEO 0.0491
|
| 57 |
+
45 H10 54.8725 80.9206 8.2589 H 1 DEO 0.0505
|
| 58 |
+
46 H11 56.6418 80.7027 8.0376 H 1 DEO 0.0505
|
| 59 |
+
47 H12 53.2173 80.3756 7.5677 H 1 DEO 0.0666
|
| 60 |
+
48 H13 50.9596 80.1126 6.6135 H 1 DEO 0.0619
|
| 61 |
+
49 H14 52.4495 81.2240 2.7304 H 1 DEO 0.0619
|
| 62 |
+
50 H15 54.7247 81.4916 3.6708 H 1 DEO 0.0666
|
| 63 |
+
51 H16 50.7756 80.3719 1.9622 H 1 DEO 0.0607
|
| 64 |
+
52 H17 48.5544 80.0149 0.9784 H 1 DEO 0.0550
|
| 65 |
+
53 H18 46.7949 80.1183 4.9206 H 1 DEO 0.0550
|
| 66 |
+
54 H19 49.0478 80.4802 5.9035 H 1 DEO 0.0607
|
| 67 |
+
55 H20 46.5365 78.7905 0.6467 H 1 DEO 0.0612
|
| 68 |
+
56 H21 46.2900 80.5626 0.4868 H 1 DEO 0.0612
|
| 69 |
+
57 H22 44.3015 79.3026 -0.3216 H 1 DEO 0.0256
|
| 70 |
+
58 H23 43.9011 80.2879 1.1260 H 1 DEO 0.0256
|
| 71 |
+
59 H24 44.1476 78.5158 1.2858 H 1 DEO 0.0256
|
| 72 |
+
@<TRIPOS>BOND
|
| 73 |
+
1 1 2 am
|
| 74 |
+
2 1 9 1
|
| 75 |
+
3 1 12 1
|
| 76 |
+
4 2 3 1
|
| 77 |
+
5 2 11 2
|
| 78 |
+
6 3 4 ar
|
| 79 |
+
7 3 8 ar
|
| 80 |
+
8 4 5 ar
|
| 81 |
+
9 4 9 1
|
| 82 |
+
10 5 6 ar
|
| 83 |
+
11 6 7 ar
|
| 84 |
+
12 7 8 ar
|
| 85 |
+
13 9 10 2
|
| 86 |
+
14 12 13 1
|
| 87 |
+
15 13 14 1
|
| 88 |
+
16 14 15 1
|
| 89 |
+
17 14 33 1
|
| 90 |
+
18 15 16 1
|
| 91 |
+
19 16 17 2
|
| 92 |
+
20 16 18 1
|
| 93 |
+
21 18 19 ar
|
| 94 |
+
22 18 23 ar
|
| 95 |
+
23 19 20 ar
|
| 96 |
+
24 20 21 ar
|
| 97 |
+
25 21 22 ar
|
| 98 |
+
26 21 24 1
|
| 99 |
+
27 22 23 ar
|
| 100 |
+
28 24 25 ar
|
| 101 |
+
29 24 29 ar
|
| 102 |
+
30 25 26 ar
|
| 103 |
+
31 26 27 ar
|
| 104 |
+
32 27 28 ar
|
| 105 |
+
33 27 30 1
|
| 106 |
+
34 28 29 ar
|
| 107 |
+
35 30 31 1
|
| 108 |
+
36 31 32 1
|
| 109 |
+
37 33 34 ar
|
| 110 |
+
38 33 35 ar
|
| 111 |
+
39 5 36 1
|
| 112 |
+
40 6 37 1
|
| 113 |
+
41 7 38 1
|
| 114 |
+
42 8 39 1
|
| 115 |
+
43 12 40 1
|
| 116 |
+
44 12 41 1
|
| 117 |
+
45 13 42 1
|
| 118 |
+
46 13 43 1
|
| 119 |
+
47 14 44 1
|
| 120 |
+
48 15 45 1
|
| 121 |
+
49 15 46 1
|
| 122 |
+
50 19 47 1
|
| 123 |
+
51 20 48 1
|
| 124 |
+
52 22 49 1
|
| 125 |
+
53 23 50 1
|
| 126 |
+
54 25 51 1
|
| 127 |
+
55 26 52 1
|
| 128 |
+
56 28 53 1
|
| 129 |
+
57 29 54 1
|
| 130 |
+
58 31 55 1
|
| 131 |
+
59 31 56 1
|
| 132 |
+
60 32 57 1
|
| 133 |
+
61 32 58 1
|
| 134 |
+
62 32 59 1
|
| 135 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 136 |
+
1 DEO 1
|
| 137 |
+
|
1ros/1ros_ligand.sdf
ADDED
|
@@ -0,0 +1,129 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1ros_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
60 63 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
56.2140 85.1380 10.5060 N 0 0 0 0 0
|
| 6 |
+
56.0110 86.3580 9.8880 C 0 0 0 0 0
|
| 7 |
+
54.9390 87.0010 10.6150 C 0 0 0 0 0
|
| 8 |
+
54.5480 86.1570 11.6410 C 0 0 0 0 0
|
| 9 |
+
53.5050 86.5050 12.5340 C 0 0 0 0 0
|
| 10 |
+
52.8880 87.7740 12.3650 C 0 0 0 0 0
|
| 11 |
+
53.3030 88.6460 11.3200 C 0 0 0 0 0
|
| 12 |
+
54.3490 88.2680 10.4290 C 0 0 0 0 0
|
| 13 |
+
55.3550 84.9500 11.5660 C 0 0 0 0 0
|
| 14 |
+
55.3070 83.9810 12.3010 O 0 0 0 0 0
|
| 15 |
+
56.6160 86.7970 8.9170 O 0 0 0 0 0
|
| 16 |
+
57.2320 84.1570 10.0920 C 0 0 0 0 0
|
| 17 |
+
56.7110 82.7980 9.5690 C 0 0 0 0 0
|
| 18 |
+
56.0030 82.7640 8.1910 C 0 0 0 0 0
|
| 19 |
+
55.7660 81.2980 7.7400 C 0 0 0 0 0
|
| 20 |
+
55.5530 81.1130 6.2190 C 0 0 0 0 0
|
| 21 |
+
56.5460 81.1010 5.4980 O 0 0 0 0 0
|
| 22 |
+
54.1630 80.9500 5.6990 C 0 0 0 0 0
|
| 23 |
+
53.0620 80.5610 6.5110 C 0 0 0 0 0
|
| 24 |
+
51.7730 80.4130 5.9630 C 0 0 0 0 0
|
| 25 |
+
51.5020 80.6430 4.5910 C 0 0 0 0 0
|
| 26 |
+
52.6090 81.0360 3.7860 C 0 0 0 0 0
|
| 27 |
+
53.9110 81.1890 4.3200 C 0 0 0 0 0
|
| 28 |
+
50.1140 80.4530 4.0140 C 0 0 0 0 0
|
| 29 |
+
49.9150 80.3160 2.6190 C 0 0 0 0 0
|
| 30 |
+
48.6490 80.1110 2.0540 C 0 0 0 0 0
|
| 31 |
+
47.4860 80.0270 2.8690 C 0 0 0 0 0
|
| 32 |
+
47.6590 80.1690 4.2680 C 0 0 0 0 0
|
| 33 |
+
48.9490 80.3770 4.8290 C 0 0 0 0 0
|
| 34 |
+
46.1750 79.8100 2.4140 O 0 0 0 0 0
|
| 35 |
+
45.9620 79.6540 1.0130 C 0 0 0 0 0
|
| 36 |
+
44.4740 79.4240 0.7580 C 0 0 0 0 0
|
| 37 |
+
54.6400 83.5030 8.2170 C 0 0 0 0 0
|
| 38 |
+
53.7770 83.2820 9.0340 O 0 0 0 0 0
|
| 39 |
+
54.5160 84.4310 7.2540 O 0 0 0 0 0
|
| 40 |
+
53.1869 85.8235 13.3230 H 0 0 0 0 0
|
| 41 |
+
52.0905 88.0818 13.0413 H 0 0 0 0 0
|
| 42 |
+
52.8156 89.6135 11.1997 H 0 0 0 0 0
|
| 43 |
+
54.6809 88.9342 9.6326 H 0 0 0 0 0
|
| 44 |
+
57.8148 83.9325 10.9854 H 0 0 0 0 0
|
| 45 |
+
57.7697 84.6134 9.2609 H 0 0 0 0 0
|
| 46 |
+
55.9539 82.4852 10.2881 H 0 0 0 0 0
|
| 47 |
+
57.5989 82.1769 9.4506 H 0 0 0 0 0
|
| 48 |
+
56.6605 83.2742 7.4871 H 0 0 0 0 0
|
| 49 |
+
54.8533 80.9598 8.2306 H 0 0 0 0 0
|
| 50 |
+
56.6623 80.7369 8.0044 H 0 0 0 0 0
|
| 51 |
+
53.2181 80.3746 7.5735 H 0 0 0 0 0
|
| 52 |
+
50.9551 80.1109 6.6171 H 0 0 0 0 0
|
| 53 |
+
52.4486 81.2251 2.7246 H 0 0 0 0 0
|
| 54 |
+
54.7292 81.4933 3.6672 H 0 0 0 0 0
|
| 55 |
+
50.7803 80.3722 1.9586 H 0 0 0 0 0
|
| 56 |
+
48.5539 80.0143 0.9725 H 0 0 0 0 0
|
| 57 |
+
46.7902 80.1180 4.9242 H 0 0 0 0 0
|
| 58 |
+
49.0484 80.4808 5.9095 H 0 0 0 0 0
|
| 59 |
+
46.5334 78.8008 0.6474 H 0 0 0 0 0
|
| 60 |
+
46.2898 80.5521 0.4895 H 0 0 0 0 0
|
| 61 |
+
44.1518 78.5239 1.2815 H 0 0 0 0 0
|
| 62 |
+
43.9075 80.2806 1.1231 H 0 0 0 0 0
|
| 63 |
+
44.3044 79.3039 -0.3120 H 0 0 0 0 0
|
| 64 |
+
55.3120 84.4421 6.7174 H 0 0 0 0 0
|
| 65 |
+
1 2 1 0 0 0
|
| 66 |
+
1 9 1 0 0 0
|
| 67 |
+
1 12 1 0 0 0
|
| 68 |
+
2 3 1 0 0 0
|
| 69 |
+
2 11 2 0 0 0
|
| 70 |
+
3 4 4 0 0 0
|
| 71 |
+
3 8 4 0 0 0
|
| 72 |
+
4 5 4 0 0 0
|
| 73 |
+
4 9 1 0 0 0
|
| 74 |
+
5 6 4 0 0 0
|
| 75 |
+
6 7 4 0 0 0
|
| 76 |
+
7 8 4 0 0 0
|
| 77 |
+
9 10 2 0 0 0
|
| 78 |
+
12 13 1 0 0 0
|
| 79 |
+
13 14 1 0 0 0
|
| 80 |
+
14 15 1 0 0 0
|
| 81 |
+
14 33 1 0 0 0
|
| 82 |
+
15 16 1 0 0 0
|
| 83 |
+
16 17 2 0 0 0
|
| 84 |
+
16 18 1 0 0 0
|
| 85 |
+
18 19 4 0 0 0
|
| 86 |
+
18 23 4 0 0 0
|
| 87 |
+
19 20 4 0 0 0
|
| 88 |
+
20 21 4 0 0 0
|
| 89 |
+
21 22 4 0 0 0
|
| 90 |
+
21 24 1 0 0 0
|
| 91 |
+
22 23 4 0 0 0
|
| 92 |
+
24 25 4 0 0 0
|
| 93 |
+
24 29 4 0 0 0
|
| 94 |
+
25 26 4 0 0 0
|
| 95 |
+
26 27 4 0 0 0
|
| 96 |
+
27 28 4 0 0 0
|
| 97 |
+
27 30 1 0 0 0
|
| 98 |
+
28 29 4 0 0 0
|
| 99 |
+
30 31 1 0 0 0
|
| 100 |
+
31 32 1 0 0 0
|
| 101 |
+
33 34 2 0 0 0
|
| 102 |
+
33 35 1 0 0 0
|
| 103 |
+
5 36 1 0 0 0
|
| 104 |
+
6 37 1 0 0 0
|
| 105 |
+
7 38 1 0 0 0
|
| 106 |
+
8 39 1 0 0 0
|
| 107 |
+
12 40 1 0 0 0
|
| 108 |
+
12 41 1 0 0 0
|
| 109 |
+
13 42 1 0 0 0
|
| 110 |
+
13 43 1 0 0 0
|
| 111 |
+
14 44 1 0 0 0
|
| 112 |
+
15 45 1 0 0 0
|
| 113 |
+
15 46 1 0 0 0
|
| 114 |
+
19 47 1 0 0 0
|
| 115 |
+
20 48 1 0 0 0
|
| 116 |
+
22 49 1 0 0 0
|
| 117 |
+
23 50 1 0 0 0
|
| 118 |
+
25 51 1 0 0 0
|
| 119 |
+
26 52 1 0 0 0
|
| 120 |
+
28 53 1 0 0 0
|
| 121 |
+
29 54 1 0 0 0
|
| 122 |
+
31 55 1 0 0 0
|
| 123 |
+
31 56 1 0 0 0
|
| 124 |
+
32 57 1 0 0 0
|
| 125 |
+
32 58 1 0 0 0
|
| 126 |
+
32 59 1 0 0 0
|
| 127 |
+
35 60 1 0 0 0
|
| 128 |
+
M END
|
| 129 |
+
$$$$
|
1ros/1ros_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1ros/1ros_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1rwx/1rwx_ligand.mol2
ADDED
|
@@ -0,0 +1,153 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:51 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1rwx_ligand
|
| 7 |
+
67 70 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 O39 33.1450 58.1130 3.4910 O.2 1 YBH -0.3723
|
| 14 |
+
2 C31 33.3880 58.8620 4.4260 C.2 1 YBH 0.1262
|
| 15 |
+
3 C17 33.2710 60.3580 4.2450 C.3 1 YBH 0.1242
|
| 16 |
+
4 C12 34.4370 60.8530 3.3890 C.3 1 YBH 0.0393
|
| 17 |
+
5 C6 34.0240 61.9940 2.4840 C.2 1 YBH 0.0394
|
| 18 |
+
6 O38 32.8100 62.2510 2.3240 O.co2 1 YBH -0.5688
|
| 19 |
+
7 O36 34.9290 62.6430 1.9180 O.co2 1 YBH -0.5688
|
| 20 |
+
8 N4 33.2220 61.0760 5.5120 N.am 1 YBH -0.2633
|
| 21 |
+
9 C18 32.0780 61.3780 6.1360 C.2 1 YBH 0.1950
|
| 22 |
+
10 O35 30.9860 60.9800 5.7580 O.2 1 YBH -0.3932
|
| 23 |
+
11 C8 32.1900 62.2490 7.3620 C.3 1 YBH 0.0930
|
| 24 |
+
12 C28 31.9320 61.4690 8.6260 C.2 1 YBH 0.0337
|
| 25 |
+
13 S41 33.1760 60.8570 9.6230 S.3 1 YBH -0.0416
|
| 26 |
+
14 C9 30.6610 61.1730 9.1300 C.2 1 YBH -0.0789
|
| 27 |
+
15 C15 30.7840 60.5850 10.4190 C.2 1 YBH -0.0924
|
| 28 |
+
16 C7 32.0550 60.3840 10.7990 C.2 1 YBH -0.0189
|
| 29 |
+
17 C11 31.2390 63.4460 7.2670 C.3 1 YBH -0.0219
|
| 30 |
+
18 C25 31.6280 64.5610 8.2350 C.3 1 YBH -0.0469
|
| 31 |
+
19 C13 30.5160 65.5960 8.3780 C.3 1 YBH -0.0325
|
| 32 |
+
20 C14 30.6150 66.3310 9.7110 C.3 1 YBH 0.0302
|
| 33 |
+
21 N3 31.4670 67.5050 9.6370 N.am 1 YBH -0.2876
|
| 34 |
+
22 C33 31.9450 68.1230 10.7210 C.2 1 YBH 0.1976
|
| 35 |
+
23 O37 31.3700 68.0730 11.7990 O.2 1 YBH -0.3893
|
| 36 |
+
24 C16 33.2230 68.9100 10.6140 C.ar 1 YBH 0.0396
|
| 37 |
+
25 C20 33.5070 69.9120 11.5460 C.ar 1 YBH -0.0489
|
| 38 |
+
26 C21 34.6890 70.6460 11.4520 C.ar 1 YBH -0.0208
|
| 39 |
+
27 C22 35.5980 70.3780 10.4270 C.ar 1 YBH 0.1290
|
| 40 |
+
28 C23 35.3110 69.3840 9.4890 C.ar 1 YBH -0.0208
|
| 41 |
+
29 C24 34.1300 68.6480 9.5850 C.ar 1 YBH -0.0489
|
| 42 |
+
30 O34 36.7540 71.1150 10.3380 O.3 1 YBH -0.2246
|
| 43 |
+
31 C26 38.0160 70.6220 10.5750 C.ar 1 YBH 0.2232
|
| 44 |
+
32 C27 39.0170 71.5060 10.9760 C.ar 1 YBH 0.0827
|
| 45 |
+
33 N1 40.2590 71.0560 11.2110 N.ar 1 YBH -0.2711
|
| 46 |
+
34 N2 38.3090 69.3200 10.4170 N.ar 1 YBH -0.2495
|
| 47 |
+
35 C30 39.5550 68.8710 10.6410 C.ar 1 YBH 0.0604
|
| 48 |
+
36 C29 40.5490 69.7570 11.0500 C.ar 1 YBH 0.0673
|
| 49 |
+
37 C10 41.8470 69.2990 11.2800 C.ar 1 YBH -0.0351
|
| 50 |
+
38 C32 42.1470 67.9480 11.1050 C.ar 1 YBH -0.0542
|
| 51 |
+
39 C19 41.1510 67.0620 10.6970 C.ar 1 YBH -0.0547
|
| 52 |
+
40 C5 39.8540 67.5220 10.4660 C.ar 1 YBH -0.0374
|
| 53 |
+
41 H1 33.6886 58.4516 5.3889 H 1 YBH 0.1375
|
| 54 |
+
42 H2 32.3335 60.5633 3.7075 H 1 YBH 0.0809
|
| 55 |
+
43 H3 34.8023 60.0210 2.7691 H 1 YBH 0.0479
|
| 56 |
+
44 H4 35.2441 61.1983 4.0518 H 1 YBH 0.0479
|
| 57 |
+
45 H5 34.0839 61.3561 5.9348 H 1 YBH 0.1886
|
| 58 |
+
46 H6 33.2192 62.6345 7.4077 H 1 YBH 0.0720
|
| 59 |
+
47 H7 29.7211 61.3637 8.6141 H 1 YBH 0.0284
|
| 60 |
+
48 H8 29.9279 60.3228 11.0388 H 1 YBH 0.0373
|
| 61 |
+
49 H9 32.3355 59.9611 11.7625 H 1 YBH 0.0603
|
| 62 |
+
50 H10 30.2189 63.1094 7.5039 H 1 YBH 0.0317
|
| 63 |
+
51 H11 31.2658 63.8408 6.2407 H 1 YBH 0.0317
|
| 64 |
+
52 H12 32.5334 65.0599 7.8592 H 1 YBH 0.0269
|
| 65 |
+
53 H13 31.8346 64.1208 9.2217 H 1 YBH 0.0269
|
| 66 |
+
54 H14 29.5425 65.0871 8.3203 H 1 YBH 0.0285
|
| 67 |
+
55 H15 30.5975 66.3258 7.5590 H 1 YBH 0.0285
|
| 68 |
+
56 H16 31.0274 65.6428 10.4635 H 1 YBH 0.0519
|
| 69 |
+
57 H17 29.6062 66.6460 10.0159 H 1 YBH 0.0519
|
| 70 |
+
58 H18 31.7062 67.8664 8.7358 H 1 YBH 0.1841
|
| 71 |
+
59 H19 32.8052 70.1196 12.3457 H 1 YBH 0.0645
|
| 72 |
+
60 H20 34.9020 71.4250 12.1751 H 1 YBH 0.0572
|
| 73 |
+
61 H21 36.0084 69.1837 8.6836 H 1 YBH 0.0572
|
| 74 |
+
62 H22 33.9159 67.8714 8.8597 H 1 YBH 0.0645
|
| 75 |
+
63 H23 38.7913 72.5592 11.0982 H 1 YBH 0.0940
|
| 76 |
+
64 H24 42.6200 69.9912 11.5938 H 1 YBH 0.0667
|
| 77 |
+
65 H25 43.1532 67.5876 11.2860 H 1 YBH 0.0644
|
| 78 |
+
66 H26 41.3848 66.0126 10.5588 H 1 YBH 0.0665
|
| 79 |
+
67 H27 39.0807 66.8308 10.1510 H 1 YBH 0.0640
|
| 80 |
+
@<TRIPOS>BOND
|
| 81 |
+
1 1 2 2
|
| 82 |
+
2 2 3 1
|
| 83 |
+
3 3 4 1
|
| 84 |
+
4 3 8 1
|
| 85 |
+
5 4 5 1
|
| 86 |
+
6 5 6 ar
|
| 87 |
+
7 5 7 ar
|
| 88 |
+
8 8 9 am
|
| 89 |
+
9 9 10 2
|
| 90 |
+
10 9 11 1
|
| 91 |
+
11 11 12 1
|
| 92 |
+
12 11 17 1
|
| 93 |
+
13 12 13 1
|
| 94 |
+
14 12 14 2
|
| 95 |
+
15 13 16 1
|
| 96 |
+
16 14 15 1
|
| 97 |
+
17 15 16 2
|
| 98 |
+
18 17 18 1
|
| 99 |
+
19 18 19 1
|
| 100 |
+
20 19 20 1
|
| 101 |
+
21 20 21 1
|
| 102 |
+
22 21 22 am
|
| 103 |
+
23 22 23 2
|
| 104 |
+
24 22 24 1
|
| 105 |
+
25 24 25 ar
|
| 106 |
+
26 24 29 ar
|
| 107 |
+
27 25 26 ar
|
| 108 |
+
28 26 27 ar
|
| 109 |
+
29 27 28 ar
|
| 110 |
+
30 27 30 1
|
| 111 |
+
31 28 29 ar
|
| 112 |
+
32 30 31 1
|
| 113 |
+
33 31 32 ar
|
| 114 |
+
34 31 34 ar
|
| 115 |
+
35 32 33 ar
|
| 116 |
+
36 33 36 ar
|
| 117 |
+
37 34 35 ar
|
| 118 |
+
38 35 36 ar
|
| 119 |
+
39 35 40 ar
|
| 120 |
+
40 36 37 ar
|
| 121 |
+
41 37 38 ar
|
| 122 |
+
42 38 39 ar
|
| 123 |
+
43 39 40 ar
|
| 124 |
+
44 2 41 1
|
| 125 |
+
45 3 42 1
|
| 126 |
+
46 4 43 1
|
| 127 |
+
47 4 44 1
|
| 128 |
+
48 8 45 1
|
| 129 |
+
49 11 46 1
|
| 130 |
+
50 14 47 1
|
| 131 |
+
51 15 48 1
|
| 132 |
+
52 16 49 1
|
| 133 |
+
53 17 50 1
|
| 134 |
+
54 17 51 1
|
| 135 |
+
55 18 52 1
|
| 136 |
+
56 18 53 1
|
| 137 |
+
57 19 54 1
|
| 138 |
+
58 19 55 1
|
| 139 |
+
59 20 56 1
|
| 140 |
+
60 20 57 1
|
| 141 |
+
61 21 58 1
|
| 142 |
+
62 25 59 1
|
| 143 |
+
63 26 60 1
|
| 144 |
+
64 28 61 1
|
| 145 |
+
65 29 62 1
|
| 146 |
+
66 32 63 1
|
| 147 |
+
67 37 64 1
|
| 148 |
+
68 38 65 1
|
| 149 |
+
69 39 66 1
|
| 150 |
+
70 40 67 1
|
| 151 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 152 |
+
1 YBH 1
|
| 153 |
+
|
1rwx/1rwx_ligand.sdf
ADDED
|
@@ -0,0 +1,145 @@
|
|
|
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|
|
|
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|
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|
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|
|
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|
|
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|
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|
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|
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|
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|
|
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|
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|
|
|
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|
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|
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|
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|
|
|
|
|
|
|
|
|
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|
|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
| 1 |
+
1rwx_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
68 71 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
33.1450 58.1130 3.4910 O 0 0 0 0 0
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33.3880 58.8620 4.4260 C 0 0 0 0 0
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34.4370 60.8530 3.3890 C 0 0 0 0 0
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| 9 |
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34.0240 61.9940 2.4840 C 0 0 0 0 0
|
| 10 |
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32.8100 62.2510 2.3240 O 0 0 0 0 0
|
| 11 |
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34.9290 62.6430 1.9180 O 0 0 0 0 0
|
| 12 |
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33.2220 61.0760 5.5120 N 0 0 0 0 0
|
| 13 |
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32.0780 61.3780 6.1360 C 0 0 0 0 0
|
| 14 |
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30.9860 60.9800 5.7580 O 0 0 0 0 0
|
| 15 |
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32.1900 62.2490 7.3620 C 0 0 0 0 0
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| 16 |
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31.9320 61.4690 8.6260 C 0 0 0 0 0
|
| 17 |
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33.1760 60.8570 9.6230 S 0 0 0 0 0
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30.6610 61.1730 9.1300 C 0 0 0 0 0
|
| 19 |
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30.7840 60.5850 10.4190 C 0 0 0 0 0
|
| 20 |
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32.0550 60.3840 10.7990 C 0 0 0 0 0
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| 21 |
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31.2390 63.4460 7.2670 C 0 0 0 0 0
|
| 22 |
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31.6280 64.5610 8.2350 C 0 0 0 0 0
|
| 23 |
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30.5160 65.5960 8.3780 C 0 0 0 0 0
|
| 24 |
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30.6150 66.3310 9.7110 C 0 0 0 0 0
|
| 25 |
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31.4670 67.5050 9.6370 N 0 0 0 0 0
|
| 26 |
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31.9450 68.1230 10.7210 C 0 0 0 0 0
|
| 27 |
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31.3700 68.0730 11.7990 O 0 0 0 0 0
|
| 28 |
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33.2230 68.9100 10.6140 C 0 0 0 0 0
|
| 29 |
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33.5070 69.9120 11.5460 C 0 0 0 0 0
|
| 30 |
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34.6890 70.6460 11.4520 C 0 0 0 0 0
|
| 31 |
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35.5980 70.3780 10.4270 C 0 0 0 0 0
|
| 32 |
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35.3110 69.3840 9.4890 C 0 0 0 0 0
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| 33 |
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34.1300 68.6480 9.5850 C 0 0 0 0 0
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| 34 |
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36.7540 71.1150 10.3380 O 0 0 0 0 0
|
| 35 |
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38.0160 70.6220 10.5750 C 0 0 0 0 0
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| 36 |
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39.0170 71.5060 10.9760 C 0 0 0 0 0
|
| 37 |
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40.2590 71.0560 11.2110 N 0 0 0 0 0
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| 38 |
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38.3090 69.3200 10.4170 N 0 0 0 0 0
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| 39 |
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39.5550 68.8710 10.6410 C 0 0 0 0 0
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| 40 |
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40.5490 69.7570 11.0500 C 0 0 0 0 0
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41.8470 69.2990 11.2800 C 0 0 0 0 0
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42.1470 67.9480 11.1050 C 0 0 0 0 0
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| 43 |
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41.1510 67.0620 10.6970 C 0 0 0 0 0
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39.8540 67.5220 10.4660 C 0 0 0 0 0
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33.6889 58.4512 5.3898 H 0 0 0 0 0
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32.3257 60.5611 3.7417 H 0 0 0 0 0
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| 47 |
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34.7794 60.0272 2.7653 H 0 0 0 0 0
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| 48 |
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35.2233 61.2101 4.0540 H 0 0 0 0 0
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| 49 |
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32.2834 61.6395 2.8440 H 0 0 0 0 0
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| 50 |
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34.1011 61.3617 5.9432 H 0 0 0 0 0
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| 51 |
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33.2141 62.6196 7.4052 H 0 0 0 0 0
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| 52 |
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29.7202 61.3639 8.6136 H 0 0 0 0 0
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| 53 |
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29.9271 60.3225 11.0394 H 0 0 0 0 0
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| 54 |
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32.3358 59.9607 11.7634 H 0 0 0 0 0
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| 55 |
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30.2354 63.1062 7.5228 H 0 0 0 0 0
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| 56 |
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31.2881 63.8417 6.2526 H 0 0 0 0 0
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| 57 |
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32.5149 65.0607 7.8454 H 0 0 0 0 0
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| 58 |
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31.8132 64.1178 9.2135 H 0 0 0 0 0
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| 59 |
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29.5553 65.0830 8.3340 H 0 0 0 0 0
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| 60 |
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30.6116 66.3232 7.5717 H 0 0 0 0 0
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| 61 |
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31.0478 65.6469 10.4409 H 0 0 0 0 0
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| 62 |
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29.6135 66.6593 9.9892 H 0 0 0 0 0
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| 63 |
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31.7110 67.8736 8.7178 H 0 0 0 0 0
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| 64 |
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32.8013 70.1207 12.3501 H 0 0 0 0 0
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| 65 |
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34.9032 71.4293 12.1791 H 0 0 0 0 0
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| 66 |
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36.0122 69.1826 8.6792 H 0 0 0 0 0
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| 67 |
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33.9147 67.8671 8.8557 H 0 0 0 0 0
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| 68 |
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38.7900 72.5650 11.0988 H 0 0 0 0 0
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| 69 |
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42.6243 69.9950 11.5955 H 0 0 0 0 0
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| 70 |
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43.1587 67.5856 11.2870 H 0 0 0 0 0
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| 71 |
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41.3861 66.0068 10.5580 H 0 0 0 0 0
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39.0764 66.8269 10.1492 H 0 0 0 0 0
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| 73 |
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1 2 2 0 0 0
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2 3 1 0 0 0
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3 4 1 0 0 0
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14 15 4 0 0 0
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18 19 1 0 0 0
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19 20 1 0 0 0
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| 93 |
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20 21 1 0 0 0
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| 94 |
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21 22 1 0 0 0
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| 95 |
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22 23 2 0 0 0
|
| 96 |
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22 24 1 0 0 0
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| 97 |
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24 25 4 0 0 0
|
| 98 |
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24 29 4 0 0 0
|
| 99 |
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25 26 4 0 0 0
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| 100 |
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26 27 4 0 0 0
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| 101 |
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27 28 4 0 0 0
|
| 102 |
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27 30 1 0 0 0
|
| 103 |
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28 29 4 0 0 0
|
| 104 |
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30 31 1 0 0 0
|
| 105 |
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31 32 4 0 0 0
|
| 106 |
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31 34 4 0 0 0
|
| 107 |
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32 33 4 0 0 0
|
| 108 |
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33 36 4 0 0 0
|
| 109 |
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34 35 4 0 0 0
|
| 110 |
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35 36 4 0 0 0
|
| 111 |
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35 40 4 0 0 0
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| 112 |
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36 37 4 0 0 0
|
| 113 |
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37 38 4 0 0 0
|
| 114 |
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38 39 4 0 0 0
|
| 115 |
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39 40 4 0 0 0
|
| 116 |
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2 41 1 0 0 0
|
| 117 |
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3 42 1 0 0 0
|
| 118 |
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4 43 1 0 0 0
|
| 119 |
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4 44 1 0 0 0
|
| 120 |
+
6 45 1 0 0 0
|
| 121 |
+
8 46 1 0 0 0
|
| 122 |
+
11 47 1 0 0 0
|
| 123 |
+
14 48 1 0 0 0
|
| 124 |
+
15 49 1 0 0 0
|
| 125 |
+
16 50 1 0 0 0
|
| 126 |
+
17 51 1 0 0 0
|
| 127 |
+
17 52 1 0 0 0
|
| 128 |
+
18 53 1 0 0 0
|
| 129 |
+
18 54 1 0 0 0
|
| 130 |
+
19 55 1 0 0 0
|
| 131 |
+
19 56 1 0 0 0
|
| 132 |
+
20 57 1 0 0 0
|
| 133 |
+
20 58 1 0 0 0
|
| 134 |
+
21 59 1 0 0 0
|
| 135 |
+
25 60 1 0 0 0
|
| 136 |
+
26 61 1 0 0 0
|
| 137 |
+
28 62 1 0 0 0
|
| 138 |
+
29 63 1 0 0 0
|
| 139 |
+
32 64 1 0 0 0
|
| 140 |
+
37 65 1 0 0 0
|
| 141 |
+
38 66 1 0 0 0
|
| 142 |
+
39 67 1 0 0 0
|
| 143 |
+
40 68 1 0 0 0
|
| 144 |
+
M END
|
| 145 |
+
$$$$
|
1rwx/1rwx_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
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|
1rwx/1rwx_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1s9v/1s9v_ligand.mol2
ADDED
|
@@ -0,0 +1,322 @@
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|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:52 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1s9v_ligand
|
| 7 |
+
151 155 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N 30.1210 0.9230 34.3050 N.4 1 LEU 0.2357
|
| 14 |
+
2 CA 30.9840 1.8660 33.5460 C.3 1 LEU 0.0545
|
| 15 |
+
3 C 32.2800 1.1890 33.1190 C.2 1 LEU 0.2234
|
| 16 |
+
4 O 33.3680 1.5640 33.5620 O.2 1 LEU -0.3911
|
| 17 |
+
5 N 32.1660 0.1910 32.2510 N.am 1 GLN -0.2639
|
| 18 |
+
6 CA 33.3460 -0.5180 31.7850 C.3 1 GLN 0.1204
|
| 19 |
+
7 C 33.2490 -0.9040 30.3160 C.2 1 GLN 0.2032
|
| 20 |
+
8 O 32.3730 -1.6650 29.9200 O.2 1 GLN -0.3945
|
| 21 |
+
9 N 34.1410 -0.3630 29.4810 N.am 1 PRO -0.2501
|
| 22 |
+
10 CA 34.0790 -0.7240 28.0630 C.3 1 PRO 0.1338
|
| 23 |
+
11 C 34.5330 -2.1730 27.9260 C.2 1 PRO 0.2042
|
| 24 |
+
12 O 35.4490 -2.6090 28.6280 O.2 1 PRO -0.3944
|
| 25 |
+
13 CB 35.0520 0.2560 27.4130 C.3 1 PRO -0.0104
|
| 26 |
+
14 CG 36.0780 0.4660 28.4990 C.3 1 PRO -0.0281
|
| 27 |
+
15 CD 35.2140 0.6150 29.7330 C.3 1 PRO 0.0369
|
| 28 |
+
16 N 33.8850 -2.9210 27.0400 N.am 1 PHE -0.2619
|
| 29 |
+
17 CA 34.2400 -4.3210 26.8350 C.3 1 PHE 0.1406
|
| 30 |
+
18 C 35.0760 -4.4650 25.5710 C.2 1 PHE 0.2085
|
| 31 |
+
19 O 34.6460 -4.0740 24.4880 O.2 1 PHE -0.3940
|
| 32 |
+
20 CB 32.9700 -5.1790 26.7530 C.3 1 PHE 0.0214
|
| 33 |
+
21 CG 32.1630 -5.1910 28.0300 C.ar 1 PHE -0.0386
|
| 34 |
+
22 CD1 32.7320 -4.7750 29.2350 C.ar 1 PHE -0.0601
|
| 35 |
+
23 CD2 30.8500 -5.6550 28.0390 C.ar 1 PHE -0.0601
|
| 36 |
+
24 CE1 32.0090 -4.8220 30.4350 C.ar 1 PHE -0.0686
|
| 37 |
+
25 CE2 30.1120 -5.7090 29.2380 C.ar 1 PHE -0.0686
|
| 38 |
+
26 CZ 30.6990 -5.2900 30.4370 C.ar 1 PHE -0.0687
|
| 39 |
+
27 N 36.2890 -5.0320 25.6920 N.am 1 PRO -0.2497
|
| 40 |
+
28 CA 37.1860 -5.2140 24.5470 C.3 1 PRO 0.1338
|
| 41 |
+
29 C 37.0520 -6.5720 23.8760 C.2 1 PRO 0.2041
|
| 42 |
+
30 O 36.4180 -7.4740 24.4120 O.2 1 PRO -0.3944
|
| 43 |
+
31 CB 38.5530 -5.0480 25.1820 C.3 1 PRO -0.0104
|
| 44 |
+
32 CG 38.3700 -5.8240 26.4640 C.3 1 PRO -0.0281
|
| 45 |
+
33 CD 36.9710 -5.4140 26.9440 C.3 1 PRO 0.0369
|
| 46 |
+
34 N 37.6670 -6.7080 22.7050 N.am 1 GLN -0.2636
|
| 47 |
+
35 CA 37.6560 -7.9610 21.9610 C.3 1 GLN 0.1332
|
| 48 |
+
36 C 38.9960 -8.6430 22.2050 C.2 1 GLN 0.2065
|
| 49 |
+
37 O 40.0440 -8.0060 22.1060 O.2 1 GLN -0.3942
|
| 50 |
+
38 CB 37.5030 -7.6990 20.4640 C.3 1 GLN 0.0045
|
| 51 |
+
39 CG 36.1590 -7.1590 20.0370 C.3 1 GLN 0.0412
|
| 52 |
+
40 CD 36.0870 -6.9260 18.5330 C.2 1 GLN 0.1737
|
| 53 |
+
41 OE1 36.5070 -7.7710 17.7390 O.2 1 GLN -0.3973
|
| 54 |
+
42 NE2 35.5470 -5.7810 18.1370 N.am 1 GLN -0.3009
|
| 55 |
+
43 N 38.9800 -9.9360 22.5560 N.am 1 PRO -0.2498
|
| 56 |
+
44 CA 40.2280 -10.6600 22.8020 C.3 1 PRO 0.1338
|
| 57 |
+
45 C 40.7450 -11.3050 21.5230 C.2 1 PRO 0.2041
|
| 58 |
+
46 O 39.9710 -11.5570 20.6010 O.2 1 PRO -0.3944
|
| 59 |
+
47 CB 39.8100 -11.7130 23.8160 C.3 1 PRO -0.0104
|
| 60 |
+
48 CG 38.4510 -12.0880 23.3250 C.3 1 PRO -0.0281
|
| 61 |
+
49 CD 37.8250 -10.7250 23.0280 C.3 1 PRO 0.0369
|
| 62 |
+
50 N 42.0530 -11.5460 21.4540 N.am 1 GLU -0.2636
|
| 63 |
+
51 CA 42.6220 -12.2210 20.2990 C.3 1 GLU 0.1325
|
| 64 |
+
52 C 42.6270 -13.6940 20.7030 C.2 1 GLU 0.2040
|
| 65 |
+
53 O 42.7380 -14.0150 21.8850 O.2 1 GLU -0.3944
|
| 66 |
+
54 CB 44.0440 -11.7280 20.0010 C.3 1 GLU -0.0008
|
| 67 |
+
55 CG 44.7880 -12.5470 18.9190 C.3 1 GLU 0.0044
|
| 68 |
+
56 CD 44.0230 -12.6690 17.5940 C.2 1 GLU 0.0350
|
| 69 |
+
57 OE1 42.9240 -13.2650 17.5750 O.co2 1 GLU -0.5690
|
| 70 |
+
58 OE2 44.5250 -12.1740 16.5610 O.co2 1 GLU -0.5690
|
| 71 |
+
59 N 42.4870 -14.5880 19.7320 N.am 1 LEU -0.2637
|
| 72 |
+
60 CA 42.4500 -16.0140 20.0240 C.3 1 LEU 0.1314
|
| 73 |
+
61 C 43.7720 -16.7080 19.7560 C.2 1 LEU 0.2064
|
| 74 |
+
62 O 44.4050 -16.4850 18.7250 O.2 1 LEU -0.3942
|
| 75 |
+
63 CB 41.3470 -16.6810 19.2040 C.3 1 LEU -0.0101
|
| 76 |
+
64 CG 39.9600 -16.0450 19.3340 C.3 1 LEU -0.0425
|
| 77 |
+
65 CD1 38.9640 -16.8190 18.4870 C.3 1 LEU -0.0625
|
| 78 |
+
66 CD2 39.5350 -16.0400 20.7960 C.3 1 LEU -0.0625
|
| 79 |
+
67 N 44.2110 -17.5600 20.6930 N.am 1 PRO -0.2498
|
| 80 |
+
68 CA 45.4700 -18.2890 20.5390 C.3 1 PRO 0.1337
|
| 81 |
+
69 C 45.3730 -19.2630 19.3770 C.2 1 PRO 0.2033
|
| 82 |
+
70 O 44.3800 -19.9830 19.2430 O.2 1 PRO -0.3944
|
| 83 |
+
71 CB 45.6170 -19.0190 21.8730 C.3 1 PRO -0.0104
|
| 84 |
+
72 CG 44.8660 -18.1460 22.8290 C.3 1 PRO -0.0281
|
| 85 |
+
73 CD 43.6430 -17.7790 22.0330 C.3 1 PRO 0.0369
|
| 86 |
+
74 N 46.3980 -19.2700 18.5320 N.am 1 TYR -0.2722
|
| 87 |
+
75 CA 46.4530 -20.1700 17.3890 C.3 1 TYR 0.0833
|
| 88 |
+
76 C 47.8710 -20.7320 17.3020 C.2 1 TYR 0.0570
|
| 89 |
+
77 O 48.0600 -21.9440 17.5590 O.co2 1 TYR -0.5669
|
| 90 |
+
78 OXT 48.7840 -19.9370 16.9960 O.co2 1 TYR -0.5669
|
| 91 |
+
79 H1 29.2706 1.3907 34.5772 H 1 LEU 0.2012
|
| 92 |
+
80 H2 30.6099 0.6086 35.1285 H 1 LEU 0.2012
|
| 93 |
+
81 H3 29.8973 0.1303 33.7239 H 1 LEU 0.2012
|
| 94 |
+
82 H4 31.2217 2.7302 34.1836 H 1 LEU 0.1061
|
| 95 |
+
83 H5 30.4440 2.2082 32.6508 H 1 LEU 0.1061
|
| 96 |
+
84 H6 31.2622 -0.0747 31.9156 H 1 GLN 0.1882
|
| 97 |
+
85 H7 33.4675 -1.4330 32.3833 H 1 GLN 0.0763
|
| 98 |
+
86 H8 34.2245 0.1295 31.9227 H 1 GLN 0.0763
|
| 99 |
+
87 H9 33.0656 -0.6052 27.6520 H 1 PRO 0.0802
|
| 100 |
+
88 H10 34.5507 1.1997 27.1519 H 1 PRO 0.0313
|
| 101 |
+
89 H11 35.5101 -0.1774 26.5118 H 1 PRO 0.0313
|
| 102 |
+
90 H12 36.6717 1.3738 28.3162 H 1 PRO 0.0287
|
| 103 |
+
91 H13 36.7501 -0.4005 28.5853 H 1 PRO 0.0287
|
| 104 |
+
92 H14 35.7753 0.3652 30.6454 H 1 PRO 0.0524
|
| 105 |
+
93 H15 34.8120 1.6354 29.8176 H 1 PRO 0.0524
|
| 106 |
+
94 H16 33.1422 -2.5181 26.5052 H 1 PHE 0.1885
|
| 107 |
+
95 H17 34.8388 -4.6631 27.6920 H 1 PHE 0.0823
|
| 108 |
+
96 H18 33.2636 -6.2127 26.5178 H 1 PHE 0.0474
|
| 109 |
+
97 H19 32.3360 -4.7850 25.9451 H 1 PHE 0.0474
|
| 110 |
+
98 H20 33.7522 -4.4087 29.2429 H 1 PHE 0.0557
|
| 111 |
+
99 H21 30.3901 -5.9786 27.1122 H 1 PHE 0.0557
|
| 112 |
+
100 H22 32.4699 -4.4942 31.3598 H 1 PHE 0.0599
|
| 113 |
+
101 H23 29.0915 -6.0744 29.2316 H 1 PHE 0.0599
|
| 114 |
+
102 H24 30.1360 -5.3299 31.3625 H 1 PHE 0.0559
|
| 115 |
+
103 H25 37.0072 -4.4324 23.7940 H 1 PRO 0.0802
|
| 116 |
+
104 H26 38.7814 -3.9902 25.3790 H 1 PRO 0.0313
|
| 117 |
+
105 H27 39.3453 -5.4837 24.5555 H 1 PRO 0.0313
|
| 118 |
+
106 H28 39.1352 -5.5452 27.2034 H 1 PRO 0.0287
|
| 119 |
+
107 H29 38.4182 -6.9069 26.2768 H 1 PRO 0.0287
|
| 120 |
+
108 H30 36.4583 -6.2557 27.4326 H 1 PRO 0.0524
|
| 121 |
+
109 H31 37.0253 -4.5639 27.6399 H 1 PRO 0.0524
|
| 122 |
+
110 H32 38.1540 -5.9232 22.3216 H 1 GLN 0.1883
|
| 123 |
+
111 H33 36.8317 -8.5994 22.3116 H 1 GLN 0.0801
|
| 124 |
+
112 H34 37.6718 -8.6480 19.9340 H 1 GLN 0.0337
|
| 125 |
+
113 H35 38.2718 -6.9709 20.1662 H 1 GLN 0.0337
|
| 126 |
+
114 H36 35.9801 -6.2041 20.5529 H 1 GLN 0.0504
|
| 127 |
+
115 H37 35.3797 -7.8812 20.3218 H 1 GLN 0.0504
|
| 128 |
+
116 H38 35.4734 -5.5739 17.1615 H 1 GLN 0.1814
|
| 129 |
+
117 H39 35.2135 -5.1249 18.8140 H 1 GLN 0.1814
|
| 130 |
+
118 H40 40.9993 -9.9940 23.2160 H 1 PRO 0.0802
|
| 131 |
+
119 H41 39.7672 -11.2952 24.8327 H 1 PRO 0.0313
|
| 132 |
+
120 H42 40.4927 -12.5754 23.8023 H 1 PRO 0.0313
|
| 133 |
+
121 H43 37.8831 -12.6275 24.0973 H 1 PRO 0.0287
|
| 134 |
+
122 H44 38.5118 -12.7050 22.4164 H 1 PRO 0.0287
|
| 135 |
+
123 H45 37.0529 -10.8041 22.2485 H 1 PRO 0.0524
|
| 136 |
+
124 H46 37.3865 -10.2834 23.9350 H 1 PRO 0.0524
|
| 137 |
+
125 H47 42.6495 -11.2599 22.2039 H 1 GLU 0.1883
|
| 138 |
+
126 H48 41.9923 -12.0639 19.4109 H 1 GLU 0.0801
|
| 139 |
+
127 H49 44.6278 -11.7767 20.9320 H 1 GLU 0.0330
|
| 140 |
+
128 H50 43.9825 -10.6837 19.6610 H 1 GLU 0.0330
|
| 141 |
+
129 H51 44.9641 -13.5594 19.3114 H 1 GLU 0.0433
|
| 142 |
+
130 H52 45.7529 -12.0587 18.7178 H 1 GLU 0.0433
|
| 143 |
+
131 H53 42.4057 -14.2773 18.7850 H 1 LEU 0.1883
|
| 144 |
+
132 H54 42.2144 -16.1344 21.0917 H 1 LEU 0.0800
|
| 145 |
+
133 H55 41.2713 -17.7301 19.5258 H 1 LEU 0.0315
|
| 146 |
+
134 H56 41.6405 -16.6426 18.1446 H 1 LEU 0.0315
|
| 147 |
+
135 H57 40.0042 -15.0070 18.9726 H 1 LEU 0.0298
|
| 148 |
+
136 H58 37.9684 -16.3609 18.5815 H 1 LEU 0.0232
|
| 149 |
+
137 H59 38.9218 -17.8625 18.8324 H 1 LEU 0.0232
|
| 150 |
+
138 H60 39.2807 -16.7939 17.4339 H 1 LEU 0.0232
|
| 151 |
+
139 H61 40.2692 -15.4752 21.3893 H 1 LEU 0.0232
|
| 152 |
+
140 H62 39.4824 -17.0745 21.1661 H 1 LEU 0.0232
|
| 153 |
+
141 H63 38.5464 -15.5666 20.8889 H 1 LEU 0.0232
|
| 154 |
+
142 H64 46.3114 -17.6002 20.3731 H 1 PRO 0.0802
|
| 155 |
+
143 H65 46.6750 -19.1011 22.1626 H 1 PRO 0.0313
|
| 156 |
+
144 H66 45.1713 -20.0234 21.8236 H 1 PRO 0.0313
|
| 157 |
+
145 H67 45.4501 -17.2531 23.0966 H 1 PRO 0.0287
|
| 158 |
+
146 H68 44.5965 -18.6954 23.7431 H 1 PRO 0.0287
|
| 159 |
+
147 H69 42.9081 -18.5974 22.0277 H 1 PRO 0.0524
|
| 160 |
+
148 H70 43.1711 -16.8649 22.4224 H 1 PRO 0.0524
|
| 161 |
+
149 H71 47.1563 -18.6366 18.6860 H 1 TYR 0.1873
|
| 162 |
+
150 H72 46.2120 -19.6194 16.4677 H 1 TYR 0.0689
|
| 163 |
+
151 H73 45.7333 -20.9908 17.5245 H 1 TYR 0.0689
|
| 164 |
+
@<TRIPOS>BOND
|
| 165 |
+
1 1 2 1
|
| 166 |
+
2 2 3 1
|
| 167 |
+
3 3 4 2
|
| 168 |
+
4 3 5 am
|
| 169 |
+
5 5 6 1
|
| 170 |
+
6 6 7 1
|
| 171 |
+
7 7 8 2
|
| 172 |
+
8 7 9 am
|
| 173 |
+
9 9 10 1
|
| 174 |
+
10 9 15 1
|
| 175 |
+
11 10 11 1
|
| 176 |
+
12 10 13 1
|
| 177 |
+
13 11 12 2
|
| 178 |
+
14 11 16 am
|
| 179 |
+
15 13 14 1
|
| 180 |
+
16 14 15 1
|
| 181 |
+
17 16 17 1
|
| 182 |
+
18 17 18 1
|
| 183 |
+
19 17 20 1
|
| 184 |
+
20 18 19 2
|
| 185 |
+
21 18 27 am
|
| 186 |
+
22 20 21 1
|
| 187 |
+
23 21 22 ar
|
| 188 |
+
24 21 23 ar
|
| 189 |
+
25 22 24 ar
|
| 190 |
+
26 23 25 ar
|
| 191 |
+
27 24 26 ar
|
| 192 |
+
28 25 26 ar
|
| 193 |
+
29 27 28 1
|
| 194 |
+
30 27 33 1
|
| 195 |
+
31 28 29 1
|
| 196 |
+
32 28 31 1
|
| 197 |
+
33 29 30 2
|
| 198 |
+
34 29 34 am
|
| 199 |
+
35 31 32 1
|
| 200 |
+
36 32 33 1
|
| 201 |
+
37 34 35 1
|
| 202 |
+
38 35 36 1
|
| 203 |
+
39 35 38 1
|
| 204 |
+
40 36 37 2
|
| 205 |
+
41 36 43 am
|
| 206 |
+
42 38 39 1
|
| 207 |
+
43 39 40 1
|
| 208 |
+
44 40 41 2
|
| 209 |
+
45 40 42 am
|
| 210 |
+
46 43 44 1
|
| 211 |
+
47 43 49 1
|
| 212 |
+
48 44 45 1
|
| 213 |
+
49 44 47 1
|
| 214 |
+
50 45 46 2
|
| 215 |
+
51 45 50 am
|
| 216 |
+
52 47 48 1
|
| 217 |
+
53 48 49 1
|
| 218 |
+
54 50 51 1
|
| 219 |
+
55 51 52 1
|
| 220 |
+
56 51 54 1
|
| 221 |
+
57 52 53 2
|
| 222 |
+
58 52 59 am
|
| 223 |
+
59 54 55 1
|
| 224 |
+
60 55 56 1
|
| 225 |
+
61 56 57 ar
|
| 226 |
+
62 56 58 ar
|
| 227 |
+
63 59 60 1
|
| 228 |
+
64 60 61 1
|
| 229 |
+
65 60 63 1
|
| 230 |
+
66 61 62 2
|
| 231 |
+
67 61 67 am
|
| 232 |
+
68 63 64 1
|
| 233 |
+
69 64 65 1
|
| 234 |
+
70 64 66 1
|
| 235 |
+
71 67 68 1
|
| 236 |
+
72 67 73 1
|
| 237 |
+
73 68 69 1
|
| 238 |
+
74 68 71 1
|
| 239 |
+
75 69 70 2
|
| 240 |
+
76 69 74 am
|
| 241 |
+
77 71 72 1
|
| 242 |
+
78 72 73 1
|
| 243 |
+
79 74 75 1
|
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@<TRIPOS>SUBSTRUCTURE
|
| 321 |
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1 LEU 1
|
| 322 |
+
|