Add 5j82
Browse files- 5j82_ligand.mol2 +114 -0
- 5j82_ligand.sdf +104 -0
- 5j82_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 5j82_protein_processed_fix.pdb +0 -0
5j82_ligand.mol2
ADDED
|
@@ -0,0 +1,114 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Wed Jan 1 15:39:34 2020
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
5j82_ligand
|
| 7 |
+
48 50 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 -0.6910 33.0390 -23.1320 C.ar 1 6GV 0.1065
|
| 14 |
+
2 C2 -1.9580 33.3120 -23.6510 C.ar 1 6GV -0.0018
|
| 15 |
+
3 C3 -2.0730 34.0580 -24.8140 C.ar 1 6GV 0.0934
|
| 16 |
+
4 C9 -0.9870 35.4320 -26.6200 C.2 1 6GV 0.1637
|
| 17 |
+
5 C12 -0.5690 37.1720 -27.9120 C.2 1 6GV 0.3444
|
| 18 |
+
6 C14 0.4980 37.2720 -25.7160 C.ar 1 6GV 0.1297
|
| 19 |
+
7 C15 1.9070 37.2190 -25.7660 C.ar 1 6GV 0.1589
|
| 20 |
+
8 C16 2.6800 37.8150 -24.7650 C.ar 1 6GV -0.0387
|
| 21 |
+
9 C19 -0.1150 37.9780 -24.6780 C.ar 1 6GV -0.0354
|
| 22 |
+
10 C27 5.1470 31.7270 -24.1220 C.3 1 6GV -0.0454
|
| 23 |
+
11 C4 -0.9310 34.5490 -25.4440 C.ar 1 6GV 0.0436
|
| 24 |
+
12 C5 0.3230 34.2480 -24.9330 C.ar 1 6GV -0.0400
|
| 25 |
+
13 C6 0.4640 33.5410 -23.7700 C.ar 1 6GV 0.1264
|
| 26 |
+
14 O7 -0.6030 32.2730 -22.0100 O.3 1 6GV -0.3332
|
| 27 |
+
15 O8 -3.2850 34.3080 -25.3330 O.3 1 6GV -0.3330
|
| 28 |
+
16 N10 -1.6460 35.2130 -27.7230 N.2 1 6GV -0.2023
|
| 29 |
+
17 N11 -1.3940 36.3120 -28.5590 N.am 1 6GV -0.1732
|
| 30 |
+
18 N13 -0.3120 36.6480 -26.7050 N.am 1 6GV -0.1440
|
| 31 |
+
19 C17 2.0490 38.4930 -23.7210 C.ar 1 6GV -0.0767
|
| 32 |
+
20 C18 0.6610 38.5850 -23.6940 C.ar 1 6GV -0.0766
|
| 33 |
+
21 O20 -0.1180 38.2360 -28.3080 O.2 1 6GV -0.3936
|
| 34 |
+
22 S21 2.1250 33.2500 -23.2180 S.o2 1 6GV 0.0642
|
| 35 |
+
23 O22 2.9210 34.3150 -23.7420 O.2 1 6GV -0.1530
|
| 36 |
+
24 O23 2.0130 33.0780 -21.8150 O.2 1 6GV -0.1530
|
| 37 |
+
25 N24 2.6010 31.8070 -23.9280 N.am 1 6GV -0.2370
|
| 38 |
+
26 C25 1.7830 30.6180 -23.6580 C.3 1 6GV 0.0182
|
| 39 |
+
27 C26 3.7860 31.7090 -24.8400 C.3 1 6GV 0.0347
|
| 40 |
+
28 C28 3.7840 30.5280 -25.8340 C.3 1 6GV -0.0454
|
| 41 |
+
29 F 2.5270 36.5730 -26.7740 F 1 6GV -0.1910
|
| 42 |
+
30 H1 -2.8450 32.9435 -23.1485 H 1 6GV 0.0464
|
| 43 |
+
31 H2 3.7616 37.7510 -24.7995 H 1 6GV 0.0568
|
| 44 |
+
32 H3 -1.1957 38.0533 -24.6386 H 1 6GV 0.0517
|
| 45 |
+
33 H4 5.9546 31.6512 -24.8650 H 1 6GV 0.0248
|
| 46 |
+
34 H5 5.2066 30.8759 -23.4277 H 1 6GV 0.0248
|
| 47 |
+
35 H6 5.2528 32.6667 -23.5601 H 1 6GV 0.0248
|
| 48 |
+
36 H7 1.2076 34.5790 -25.4649 H 1 6GV 0.0583
|
| 49 |
+
37 H8 -1.4759 32.0292 -21.7251 H 1 6GV 0.2486
|
| 50 |
+
38 H9 -3.9509 33.9060 -24.7875 H 1 6GV 0.2495
|
| 51 |
+
39 H10 -1.7622 36.4397 -29.4799 H 1 6GV 0.2418
|
| 52 |
+
40 H11 2.6390 38.9469 -22.9330 H 1 6GV 0.0497
|
| 53 |
+
41 H12 0.1771 39.1367 -22.8961 H 1 6GV 0.0549
|
| 54 |
+
42 H13 2.2104 29.7517 -24.1843 H 1 6GV 0.0442
|
| 55 |
+
43 H14 0.7559 30.7915 -24.0114 H 1 6GV 0.0442
|
| 56 |
+
44 H15 1.7700 30.4198 -22.5761 H 1 6GV 0.0442
|
| 57 |
+
45 H16 3.7461 32.6219 -25.4524 H 1 6GV 0.0508
|
| 58 |
+
46 H17 2.8190 30.4939 -26.3610 H 1 6GV 0.0248
|
| 59 |
+
47 H18 3.9355 29.5867 -25.2854 H 1 6GV 0.0248
|
| 60 |
+
48 H19 4.5959 30.6618 -26.5640 H 1 6GV 0.0248
|
| 61 |
+
@<TRIPOS>BOND
|
| 62 |
+
1 1 2 ar
|
| 63 |
+
2 13 1 ar
|
| 64 |
+
3 1 14 1
|
| 65 |
+
4 2 3 ar
|
| 66 |
+
5 11 3 ar
|
| 67 |
+
6 3 15 1
|
| 68 |
+
7 11 4 1
|
| 69 |
+
8 4 16 2
|
| 70 |
+
9 4 18 1
|
| 71 |
+
10 5 17 am
|
| 72 |
+
11 18 5 am
|
| 73 |
+
12 5 21 2
|
| 74 |
+
13 6 7 ar
|
| 75 |
+
14 6 9 ar
|
| 76 |
+
15 18 6 1
|
| 77 |
+
16 7 8 ar
|
| 78 |
+
17 7 29 1
|
| 79 |
+
18 8 19 ar
|
| 80 |
+
19 9 20 ar
|
| 81 |
+
20 27 10 1
|
| 82 |
+
21 12 11 ar
|
| 83 |
+
22 13 12 ar
|
| 84 |
+
23 22 13 1
|
| 85 |
+
24 16 17 1
|
| 86 |
+
25 20 19 ar
|
| 87 |
+
26 22 23 2
|
| 88 |
+
27 22 24 2
|
| 89 |
+
28 25 22 am
|
| 90 |
+
29 25 26 1
|
| 91 |
+
30 25 27 1
|
| 92 |
+
31 27 28 1
|
| 93 |
+
32 2 30 1
|
| 94 |
+
33 8 31 1
|
| 95 |
+
34 9 32 1
|
| 96 |
+
35 10 33 1
|
| 97 |
+
36 10 34 1
|
| 98 |
+
37 10 35 1
|
| 99 |
+
38 12 36 1
|
| 100 |
+
39 14 37 1
|
| 101 |
+
40 15 38 1
|
| 102 |
+
41 17 39 1
|
| 103 |
+
42 19 40 1
|
| 104 |
+
43 20 41 1
|
| 105 |
+
44 26 42 1
|
| 106 |
+
45 26 43 1
|
| 107 |
+
46 26 44 1
|
| 108 |
+
47 27 45 1
|
| 109 |
+
48 28 46 1
|
| 110 |
+
49 28 47 1
|
| 111 |
+
50 28 48 1
|
| 112 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 113 |
+
1 6GV 1
|
| 114 |
+
|
5j82_ligand.sdf
ADDED
|
@@ -0,0 +1,104 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
5j82_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
48 50 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-0.6910 33.0390 -23.1320 C 0 0 0 0 0
|
| 6 |
+
-1.9580 33.3120 -23.6510 C 0 0 0 0 0
|
| 7 |
+
-2.0730 34.0580 -24.8140 C 0 0 0 0 0
|
| 8 |
+
-0.9870 35.4320 -26.6200 C 0 0 0 0 0
|
| 9 |
+
-0.5690 37.1720 -27.9120 C 0 0 0 0 0
|
| 10 |
+
0.4980 37.2720 -25.7160 C 0 0 0 0 0
|
| 11 |
+
1.9070 37.2190 -25.7660 C 0 0 0 0 0
|
| 12 |
+
2.6800 37.8150 -24.7650 C 0 0 0 0 0
|
| 13 |
+
-0.1150 37.9780 -24.6780 C 0 0 0 0 0
|
| 14 |
+
5.1470 31.7270 -24.1220 C 0 0 0 0 0
|
| 15 |
+
-0.9310 34.5490 -25.4440 C 0 0 0 0 0
|
| 16 |
+
0.3230 34.2480 -24.9330 C 0 0 0 0 0
|
| 17 |
+
0.4640 33.5410 -23.7700 C 0 0 0 0 0
|
| 18 |
+
-0.6030 32.2730 -22.0100 O 0 0 0 0 0
|
| 19 |
+
-3.2850 34.3080 -25.3330 O 0 0 0 0 0
|
| 20 |
+
-1.6460 35.2130 -27.7230 N 0 0 0 0 0
|
| 21 |
+
-1.3940 36.3120 -28.5590 N 0 0 0 0 0
|
| 22 |
+
-0.3120 36.6480 -26.7050 N 0 0 0 0 0
|
| 23 |
+
2.0490 38.4930 -23.7210 C 0 0 0 0 0
|
| 24 |
+
0.6610 38.5850 -23.6940 C 0 0 0 0 0
|
| 25 |
+
-0.1180 38.2360 -28.3080 O 0 0 0 0 0
|
| 26 |
+
2.1250 33.2500 -23.2180 S 0 0 0 0 0
|
| 27 |
+
2.9210 34.3150 -23.7420 O 0 0 0 0 0
|
| 28 |
+
2.0130 33.0780 -21.8150 O 0 0 0 0 0
|
| 29 |
+
2.6010 31.8070 -23.9280 N 0 0 0 0 0
|
| 30 |
+
1.7830 30.6180 -23.6580 C 0 0 0 0 0
|
| 31 |
+
3.7860 31.7090 -24.8400 C 0 0 0 0 0
|
| 32 |
+
3.7840 30.5280 -25.8340 C 0 0 0 0 0
|
| 33 |
+
2.5270 36.5730 -26.7740 F 0 0 0 0 0
|
| 34 |
+
-2.8499 32.9415 -23.1458 H 0 0 0 0 0
|
| 35 |
+
3.7675 37.7506 -24.7997 H 0 0 0 0 0
|
| 36 |
+
-1.2016 38.0537 -24.6384 H 0 0 0 0 0
|
| 37 |
+
5.2505 32.6586 -23.5656 H 0 0 0 0 0
|
| 38 |
+
5.2048 30.8833 -23.4343 H 0 0 0 0 0
|
| 39 |
+
5.9463 31.6519 -24.8593 H 0 0 0 0 0
|
| 40 |
+
1.2125 34.5808 -25.4678 H 0 0 0 0 0
|
| 41 |
+
0.3199 32.1674 -21.7676 H 0 0 0 0 0
|
| 42 |
+
-3.1881 34.8325 -26.1312 H 0 0 0 0 0
|
| 43 |
+
-1.7695 36.4423 -29.4984 H 0 0 0 0 0
|
| 44 |
+
2.6422 38.9494 -22.9286 H 0 0 0 0 0
|
| 45 |
+
0.1745 39.1397 -22.8917 H 0 0 0 0 0
|
| 46 |
+
1.7709 30.4228 -22.5857 H 0 0 0 0 0
|
| 47 |
+
0.7656 30.7913 -24.0086 H 0 0 0 0 0
|
| 48 |
+
2.2074 29.7604 -24.1800 H 0 0 0 0 0
|
| 49 |
+
3.6628 32.6267 -25.4152 H 0 0 0 0 0
|
| 50 |
+
4.5889 30.6617 -26.5567 H 0 0 0 0 0
|
| 51 |
+
3.9343 29.5960 -25.2892 H 0 0 0 0 0
|
| 52 |
+
2.8274 30.4953 -26.3555 H 0 0 0 0 0
|
| 53 |
+
1 2 4 0 0 0
|
| 54 |
+
13 1 4 0 0 0
|
| 55 |
+
1 14 1 0 0 0
|
| 56 |
+
2 3 4 0 0 0
|
| 57 |
+
11 3 4 0 0 0
|
| 58 |
+
3 15 1 0 0 0
|
| 59 |
+
11 4 1 0 0 0
|
| 60 |
+
4 16 2 0 0 0
|
| 61 |
+
4 18 1 0 0 0
|
| 62 |
+
5 17 1 0 0 0
|
| 63 |
+
18 5 1 0 0 0
|
| 64 |
+
5 21 2 0 0 0
|
| 65 |
+
6 7 4 0 0 0
|
| 66 |
+
6 9 4 0 0 0
|
| 67 |
+
18 6 1 0 0 0
|
| 68 |
+
7 8 4 0 0 0
|
| 69 |
+
7 29 1 0 0 0
|
| 70 |
+
8 19 4 0 0 0
|
| 71 |
+
9 20 4 0 0 0
|
| 72 |
+
27 10 1 0 0 0
|
| 73 |
+
12 11 4 0 0 0
|
| 74 |
+
13 12 4 0 0 0
|
| 75 |
+
22 13 1 0 0 0
|
| 76 |
+
16 17 1 0 0 0
|
| 77 |
+
20 19 4 0 0 0
|
| 78 |
+
22 23 2 0 0 0
|
| 79 |
+
22 24 2 0 0 0
|
| 80 |
+
25 22 1 0 0 0
|
| 81 |
+
25 26 1 0 0 0
|
| 82 |
+
25 27 1 0 0 0
|
| 83 |
+
27 28 1 0 0 0
|
| 84 |
+
2 30 1 0 0 0
|
| 85 |
+
8 31 1 0 0 0
|
| 86 |
+
9 32 1 0 0 0
|
| 87 |
+
10 33 1 0 0 0
|
| 88 |
+
10 34 1 0 0 0
|
| 89 |
+
10 35 1 0 0 0
|
| 90 |
+
12 36 1 0 0 0
|
| 91 |
+
14 37 1 0 0 0
|
| 92 |
+
15 38 1 0 0 0
|
| 93 |
+
17 39 1 0 0 0
|
| 94 |
+
19 40 1 0 0 0
|
| 95 |
+
20 41 1 0 0 0
|
| 96 |
+
26 42 1 0 0 0
|
| 97 |
+
26 43 1 0 0 0
|
| 98 |
+
26 44 1 0 0 0
|
| 99 |
+
27 45 1 0 0 0
|
| 100 |
+
28 46 1 0 0 0
|
| 101 |
+
28 47 1 0 0 0
|
| 102 |
+
28 48 1 0 0 0
|
| 103 |
+
M END
|
| 104 |
+
$$$$
|
5j82_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
5j82_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|