Add batch 1
Browse filesThis view is limited to 50 files because it contains too many changes. See raw diff
- 10gs/10gs_ligand.mol2 +135 -0
- 10gs/10gs_ligand.sdf +129 -0
- 10gs/10gs_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 10gs/10gs_protein_processed_fix.pdb +0 -0
- 1al7/1al7_ligand.mol2 +104 -0
- 1al7/1al7_ligand.sdf +94 -0
- 1al7/1al7_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1al7/1al7_protein_processed_fix.pdb +0 -0
- 1ao8/1ao8_ligand.mol2 +128 -0
- 1ao8/1ao8_ligand.sdf +118 -0
- 1ao8/1ao8_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1ao8/1ao8_protein_processed_fix.pdb +0 -0
- 1aqj/1aqj_ligand.mol2 +120 -0
- 1aqj/1aqj_ligand.sdf +112 -0
- 1aqj/1aqj_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1aqj/1aqj_protein_processed_fix.pdb +0 -0
- 1axs/1axs_ligand.mol2 +126 -0
- 1axs/1axs_ligand.sdf +118 -0
- 1axs/1axs_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1axs/1axs_protein_processed_fix.pdb +0 -0
- 1b40/1b40_ligand.mol2 +150 -0
- 1b40/1b40_ligand.sdf +142 -0
- 1b40/1b40_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1b40/1b40_protein_processed_fix.pdb +0 -0
- 1b6l/1b6l_ligand.mol2 +184 -0
- 1b6l/1b6l_ligand.sdf +174 -0
- 1b6l/1b6l_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1b6l/1b6l_protein_processed_fix.pdb +0 -0
- 1b8o/1b8o_ligand.mol2 +86 -0
- 1b8o/1b8o_ligand.sdf +74 -0
- 1b8o/1b8o_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1b8o/1b8o_protein_processed_fix.pdb +0 -0
- 1c4u/1c4u_ligand.mol2 +151 -0
- 1c4u/1c4u_ligand.sdf +139 -0
- 1c4u/1c4u_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1c4u/1c4u_protein_processed_fix.pdb +0 -0
- 1c5c/1c5c_ligand.mol2 +79 -0
- 1c5c/1c5c_ligand.sdf +73 -0
- 1c5c/1c5c_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1c5c/1c5c_protein_processed_fix.pdb +0 -0
- 1c5p/1c5p_ligand.mol2 +52 -0
- 1c5p/1c5p_ligand.sdf +40 -0
- 1c5p/1c5p_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1c5p/1c5p_protein_processed_fix.pdb +0 -0
- 1c83/1c83_ligand.mol2 +65 -0
- 1c83/1c83_ligand.sdf +57 -0
- 1c83/1c83_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1c83/1c83_protein_processed_fix.pdb +0 -0
- 1cze/1cze_ligand.mol2 +39 -0
- 1cze/1cze_ligand.sdf +33 -0
10gs/10gs_ligand.mol2
ADDED
|
@@ -0,0 +1,135 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:46 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
10gs_ligand
|
| 7 |
+
59 60 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N 15.0880 10.7980 23.5470 N.4 1 VWW 0.2328
|
| 14 |
+
2 CA 15.0100 9.9870 24.7920 C.3 1 VWW 0.0304
|
| 15 |
+
3 C 16.1150 8.9240 24.8300 C.2 1 VWW 0.0846
|
| 16 |
+
4 O 16.5200 8.5150 25.9400 O.co2 1 VWW -0.5643
|
| 17 |
+
5 CB 13.6350 9.3270 24.9080 C.3 1 VWW 0.0193
|
| 18 |
+
6 CG 13.3940 8.7080 26.2710 C.3 1 VWW 0.0441
|
| 19 |
+
7 CD 12.0450 8.0460 26.4020 C.2 1 VWW 0.1785
|
| 20 |
+
8 OE1 11.2930 7.9360 25.4350 O.2 1 VWW -0.3969
|
| 21 |
+
9 OXT 16.5780 8.5240 23.7440 O.co2 1 VWW -0.5643
|
| 22 |
+
10 N 11.7260 7.6420 27.6280 N.am 1 VWW -0.2648
|
| 23 |
+
11 CA 10.4720 6.9670 27.9340 C.3 1 VWW 0.1400
|
| 24 |
+
12 CB 10.7260 5.4840 28.2060 C.3 1 VWW 0.0361
|
| 25 |
+
13 SG 11.2910 4.5240 26.8100 S.3 1 VWW -0.1422
|
| 26 |
+
14 CD 9.7290 3.8040 26.2620 C.3 1 VWW 0.0276
|
| 27 |
+
15 CE 8.9300 3.1710 27.3700 C.ar 1 VWW -0.0332
|
| 28 |
+
16 CZ1 7.6400 3.6140 27.6500 C.ar 1 VWW -0.0595
|
| 29 |
+
17 CZ2 9.4640 2.1350 28.1330 C.ar 1 VWW -0.0595
|
| 30 |
+
18 CT1 6.8930 3.0370 28.6730 C.ar 1 VWW -0.0685
|
| 31 |
+
19 CT2 8.7230 1.5500 29.1610 C.ar 1 VWW -0.0685
|
| 32 |
+
20 CH 7.4370 2.0010 29.4300 C.ar 1 VWW -0.0687
|
| 33 |
+
21 C 9.8340 7.5500 29.1800 C.2 1 VWW 0.2059
|
| 34 |
+
22 O 10.5220 8.0230 30.0840 O.2 1 VWW -0.3942
|
| 35 |
+
23 N 8.5120 7.4680 29.2290 N.am 1 VWW -0.2587
|
| 36 |
+
24 CA 7.7400 7.9330 30.3660 C.3 1 VWW 0.1278
|
| 37 |
+
25 CB 6.5550 7.0620 30.6330 C.ar 1 VWW -0.0049
|
| 38 |
+
26 CG1 5.3300 7.3150 30.0270 C.ar 1 VWW -0.0564
|
| 39 |
+
27 CG2 6.6830 5.9410 31.4410 C.ar 1 VWW -0.0564
|
| 40 |
+
28 CD1 4.2500 6.4590 30.2200 C.ar 1 VWW -0.0682
|
| 41 |
+
29 CD2 5.6110 5.0810 31.6400 C.ar 1 VWW -0.0682
|
| 42 |
+
30 CE 4.3920 5.3390 31.0270 C.ar 1 VWW -0.0685
|
| 43 |
+
31 C 7.4520 9.4330 30.3540 C.2 1 VWW 0.0723
|
| 44 |
+
32 O 7.1160 9.9570 31.4330 O.co2 1 VWW -0.5642
|
| 45 |
+
33 OXT 7.5690 10.0680 29.2840 O.co2 1 VWW -0.5642
|
| 46 |
+
34 H1 14.3522 11.4870 23.5482 H 1 VWW 0.2010
|
| 47 |
+
35 H2 14.9824 10.1951 22.7461 H 1 VWW 0.2010
|
| 48 |
+
36 H3 15.9821 11.2614 23.5033 H 1 VWW 0.2010
|
| 49 |
+
37 H4 15.1478 10.6593 25.6517 H 1 VWW 0.1026
|
| 50 |
+
38 H5 13.5582 8.5382 24.1452 H 1 VWW 0.0363
|
| 51 |
+
39 H6 12.8628 10.0891 24.7265 H 1 VWW 0.0363
|
| 52 |
+
40 H7 13.4683 9.4998 27.0309 H 1 VWW 0.0505
|
| 53 |
+
41 H8 14.1719 7.9516 26.4522 H 1 VWW 0.0505
|
| 54 |
+
42 H9 12.3741 7.8085 28.3711 H 1 VWW 0.1883
|
| 55 |
+
43 H10 9.7864 7.0776 27.0810 H 1 VWW 0.0808
|
| 56 |
+
44 H11 9.7847 5.0400 28.5622 H 1 VWW 0.0426
|
| 57 |
+
45 H12 11.4878 5.4113 28.9961 H 1 VWW 0.0426
|
| 58 |
+
46 H13 9.9478 3.0333 25.5083 H 1 VWW 0.0538
|
| 59 |
+
47 H14 9.1210 4.5998 25.8070 H 1 VWW 0.0538
|
| 60 |
+
48 H15 7.2118 4.4189 27.0636 H 1 VWW 0.0557
|
| 61 |
+
49 H16 10.4667 1.7790 27.9259 H 1 VWW 0.0557
|
| 62 |
+
50 H17 5.8903 3.3927 28.8804 H 1 VWW 0.0599
|
| 63 |
+
51 H18 9.1502 0.7453 29.7483 H 1 VWW 0.0599
|
| 64 |
+
52 H19 6.8580 1.5482 30.2268 H 1 VWW 0.0559
|
| 65 |
+
53 H20 8.0270 7.0694 28.4506 H 1 VWW 0.1901
|
| 66 |
+
54 H21 8.3977 7.7875 31.2356 H 1 VWW 0.0887
|
| 67 |
+
55 H22 5.2146 8.1893 29.3967 H 1 VWW 0.0560
|
| 68 |
+
56 H23 7.6317 5.7341 31.9229 H 1 VWW 0.0560
|
| 69 |
+
57 H24 3.2999 6.6666 29.7411 H 1 VWW 0.0600
|
| 70 |
+
58 H25 5.7257 4.2088 32.2735 H 1 VWW 0.0600
|
| 71 |
+
59 H26 3.5543 4.6679 31.1783 H 1 VWW 0.0560
|
| 72 |
+
@<TRIPOS>BOND
|
| 73 |
+
1 2 1 1
|
| 74 |
+
2 2 5 1
|
| 75 |
+
3 2 3 1
|
| 76 |
+
4 3 4 ar
|
| 77 |
+
5 3 9 ar
|
| 78 |
+
6 5 6 1
|
| 79 |
+
7 6 7 1
|
| 80 |
+
8 7 8 2
|
| 81 |
+
9 7 10 am
|
| 82 |
+
10 10 11 1
|
| 83 |
+
11 11 12 1
|
| 84 |
+
12 11 21 1
|
| 85 |
+
13 12 13 1
|
| 86 |
+
14 13 14 1
|
| 87 |
+
15 14 15 1
|
| 88 |
+
16 15 16 ar
|
| 89 |
+
17 15 17 ar
|
| 90 |
+
18 16 18 ar
|
| 91 |
+
19 17 19 ar
|
| 92 |
+
20 18 20 ar
|
| 93 |
+
21 19 20 ar
|
| 94 |
+
22 21 22 2
|
| 95 |
+
23 21 23 am
|
| 96 |
+
24 23 24 1
|
| 97 |
+
25 24 25 1
|
| 98 |
+
26 24 31 1
|
| 99 |
+
27 25 26 ar
|
| 100 |
+
28 25 27 ar
|
| 101 |
+
29 26 28 ar
|
| 102 |
+
30 27 29 ar
|
| 103 |
+
31 28 30 ar
|
| 104 |
+
32 29 30 ar
|
| 105 |
+
33 31 32 ar
|
| 106 |
+
34 31 33 ar
|
| 107 |
+
35 1 34 1
|
| 108 |
+
36 1 35 1
|
| 109 |
+
37 1 36 1
|
| 110 |
+
38 2 37 1
|
| 111 |
+
39 5 38 1
|
| 112 |
+
40 5 39 1
|
| 113 |
+
41 6 40 1
|
| 114 |
+
42 6 41 1
|
| 115 |
+
43 10 42 1
|
| 116 |
+
44 11 43 1
|
| 117 |
+
45 12 44 1
|
| 118 |
+
46 12 45 1
|
| 119 |
+
47 14 46 1
|
| 120 |
+
48 14 47 1
|
| 121 |
+
49 16 48 1
|
| 122 |
+
50 17 49 1
|
| 123 |
+
51 18 50 1
|
| 124 |
+
52 19 51 1
|
| 125 |
+
53 20 52 1
|
| 126 |
+
54 23 53 1
|
| 127 |
+
55 24 54 1
|
| 128 |
+
56 26 55 1
|
| 129 |
+
57 27 56 1
|
| 130 |
+
58 28 57 1
|
| 131 |
+
59 29 58 1
|
| 132 |
+
60 30 59 1
|
| 133 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 134 |
+
1 VWW 1
|
| 135 |
+
|
10gs/10gs_ligand.sdf
ADDED
|
@@ -0,0 +1,129 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
10gs_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
61 62 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
15.0880 10.7980 23.5470 N 0 3 0 0 0
|
| 6 |
+
15.0100 9.9870 24.7920 C 0 0 0 0 0
|
| 7 |
+
16.1150 8.9240 24.8300 C 0 0 0 0 0
|
| 8 |
+
16.5200 8.5150 25.9400 O 0 0 0 0 0
|
| 9 |
+
13.6350 9.3270 24.9080 C 0 0 0 0 0
|
| 10 |
+
13.3940 8.7080 26.2710 C 0 0 0 0 0
|
| 11 |
+
12.0450 8.0460 26.4020 C 0 0 0 0 0
|
| 12 |
+
11.2930 7.9360 25.4350 O 0 0 0 0 0
|
| 13 |
+
16.5780 8.5240 23.7440 O 0 0 0 0 0
|
| 14 |
+
11.7260 7.6420 27.6280 N 0 0 0 0 0
|
| 15 |
+
10.4720 6.9670 27.9340 C 0 0 0 0 0
|
| 16 |
+
10.7260 5.4840 28.2060 C 0 0 0 0 0
|
| 17 |
+
11.2910 4.5240 26.8100 S 0 0 0 0 0
|
| 18 |
+
9.7290 3.8040 26.2620 C 0 0 0 0 0
|
| 19 |
+
8.9300 3.1710 27.3700 C 0 0 0 0 0
|
| 20 |
+
7.6400 3.6140 27.6500 C 0 0 0 0 0
|
| 21 |
+
9.4640 2.1350 28.1330 C 0 0 0 0 0
|
| 22 |
+
6.8930 3.0370 28.6730 C 0 0 0 0 0
|
| 23 |
+
8.7230 1.5500 29.1610 C 0 0 0 0 0
|
| 24 |
+
7.4370 2.0010 29.4300 C 0 0 0 0 0
|
| 25 |
+
9.8340 7.5500 29.1800 C 0 0 0 0 0
|
| 26 |
+
10.5220 8.0230 30.0840 O 0 0 0 0 0
|
| 27 |
+
8.5120 7.4680 29.2290 N 0 0 0 0 0
|
| 28 |
+
7.7400 7.9330 30.3660 C 0 0 0 0 0
|
| 29 |
+
6.5550 7.0620 30.6330 C 0 0 0 0 0
|
| 30 |
+
5.3300 7.3150 30.0270 C 0 0 0 0 0
|
| 31 |
+
6.6830 5.9410 31.4410 C 0 0 0 0 0
|
| 32 |
+
4.2500 6.4590 30.2200 C 0 0 0 0 0
|
| 33 |
+
5.6110 5.0810 31.6400 C 0 0 0 0 0
|
| 34 |
+
4.3920 5.3390 31.0270 C 0 0 0 0 0
|
| 35 |
+
7.4520 9.4330 30.3540 C 0 0 0 0 0
|
| 36 |
+
7.1160 9.9570 31.4330 O 0 0 0 0 0
|
| 37 |
+
7.5690 10.0680 29.2840 O 0 0 0 0 0
|
| 38 |
+
14.3431 11.4948 23.5493 H 0 0 0 0 0
|
| 39 |
+
15.9931 11.2663 23.5039 H 0 0 0 0 0
|
| 40 |
+
14.9811 10.1869 22.7373 H 0 0 0 0 0
|
| 41 |
+
15.1554 10.6552 25.6408 H 0 0 0 0 0
|
| 42 |
+
16.0289 8.9522 26.6395 H 0 0 0 0 0
|
| 43 |
+
13.5831 8.5306 24.1656 H 0 0 0 0 0
|
| 44 |
+
12.8803 10.0981 24.7532 H 0 0 0 0 0
|
| 45 |
+
13.4377 9.5105 27.0073 H 0 0 0 0 0
|
| 46 |
+
14.1519 7.9389 26.4199 H 0 0 0 0 0
|
| 47 |
+
12.3871 7.8119 28.3859 H 0 0 0 0 0
|
| 48 |
+
9.8131 7.0997 27.0759 H 0 0 0 0 0
|
| 49 |
+
9.7688 5.0575 28.5059 H 0 0 0 0 0
|
| 50 |
+
11.5195 5.4392 28.9520 H 0 0 0 0 0
|
| 51 |
+
9.9669 3.0195 25.5436 H 0 0 0 0 0
|
| 52 |
+
9.1263 4.6120 25.8473 H 0 0 0 0 0
|
| 53 |
+
7.2094 4.4233 27.0603 H 0 0 0 0 0
|
| 54 |
+
10.4723 1.7771 27.9248 H 0 0 0 0 0
|
| 55 |
+
5.8847 3.3947 28.8816 H 0 0 0 0 0
|
| 56 |
+
9.1526 0.7408 29.7516 H 0 0 0 0 0
|
| 57 |
+
6.8548 1.5457 30.2312 H 0 0 0 0 0
|
| 58 |
+
8.0173 7.0614 28.4351 H 0 0 0 0 0
|
| 59 |
+
8.3809 7.8206 31.2404 H 0 0 0 0 0
|
| 60 |
+
5.2139 8.1942 29.3932 H 0 0 0 0 0
|
| 61 |
+
7.6370 5.7329 31.9255 H 0 0 0 0 0
|
| 62 |
+
3.2947 6.6677 29.7384 H 0 0 0 0 0
|
| 63 |
+
5.7263 4.2040 32.2770 H 0 0 0 0 0
|
| 64 |
+
3.5496 4.6642 31.1792 H 0 0 0 0 0
|
| 65 |
+
7.8357 9.4673 28.5843 H 0 0 0 0 0
|
| 66 |
+
2 1 1 0 0 0
|
| 67 |
+
2 5 1 0 0 0
|
| 68 |
+
2 3 1 0 0 0
|
| 69 |
+
3 4 1 0 0 0
|
| 70 |
+
3 9 2 0 0 0
|
| 71 |
+
5 6 1 0 0 0
|
| 72 |
+
6 7 1 0 0 0
|
| 73 |
+
7 8 2 0 0 0
|
| 74 |
+
7 10 1 0 0 0
|
| 75 |
+
10 11 1 0 0 0
|
| 76 |
+
11 12 1 0 0 0
|
| 77 |
+
11 21 1 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 |
+
15 16 4 0 0 0
|
| 82 |
+
15 17 4 0 0 0
|
| 83 |
+
16 18 4 0 0 0
|
| 84 |
+
17 19 4 0 0 0
|
| 85 |
+
18 20 4 0 0 0
|
| 86 |
+
19 20 4 0 0 0
|
| 87 |
+
21 22 2 0 0 0
|
| 88 |
+
21 23 1 0 0 0
|
| 89 |
+
23 24 1 0 0 0
|
| 90 |
+
24 25 1 0 0 0
|
| 91 |
+
24 31 1 0 0 0
|
| 92 |
+
25 26 4 0 0 0
|
| 93 |
+
25 27 4 0 0 0
|
| 94 |
+
26 28 4 0 0 0
|
| 95 |
+
27 29 4 0 0 0
|
| 96 |
+
28 30 4 0 0 0
|
| 97 |
+
29 30 4 0 0 0
|
| 98 |
+
31 32 2 0 0 0
|
| 99 |
+
31 33 1 0 0 0
|
| 100 |
+
1 34 1 0 0 0
|
| 101 |
+
1 35 1 0 0 0
|
| 102 |
+
1 36 1 0 0 0
|
| 103 |
+
2 37 1 0 0 0
|
| 104 |
+
4 38 1 0 0 0
|
| 105 |
+
5 39 1 0 0 0
|
| 106 |
+
5 40 1 0 0 0
|
| 107 |
+
6 41 1 0 0 0
|
| 108 |
+
6 42 1 0 0 0
|
| 109 |
+
10 43 1 0 0 0
|
| 110 |
+
11 44 1 0 0 0
|
| 111 |
+
12 45 1 0 0 0
|
| 112 |
+
12 46 1 0 0 0
|
| 113 |
+
14 47 1 0 0 0
|
| 114 |
+
14 48 1 0 0 0
|
| 115 |
+
16 49 1 0 0 0
|
| 116 |
+
17 50 1 0 0 0
|
| 117 |
+
18 51 1 0 0 0
|
| 118 |
+
19 52 1 0 0 0
|
| 119 |
+
20 53 1 0 0 0
|
| 120 |
+
23 54 1 0 0 0
|
| 121 |
+
24 55 1 0 0 0
|
| 122 |
+
26 56 1 0 0 0
|
| 123 |
+
27 57 1 0 0 0
|
| 124 |
+
28 58 1 0 0 0
|
| 125 |
+
29 59 1 0 0 0
|
| 126 |
+
30 60 1 0 0 0
|
| 127 |
+
33 61 1 0 0 0
|
| 128 |
+
M END
|
| 129 |
+
$$$$
|
10gs/10gs_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
10gs/10gs_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1al7/1al7_ligand.mol2
ADDED
|
@@ -0,0 +1,104 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:45 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1al7_ligand
|
| 7 |
+
44 44 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N1 47.0180 53.0920 19.9480 N.pl3 1 HST -0.1681
|
| 14 |
+
2 N2 47.4880 53.6560 21.0750 N.2 1 HST -0.1056
|
| 15 |
+
3 N3 48.2280 54.7350 20.7700 N.2 1 HST -0.2252
|
| 16 |
+
4 CB1 47.4680 53.8400 18.8920 C.2 1 HST 0.1661
|
| 17 |
+
5 CB2 48.2410 54.8740 19.3950 C.2 1 HST 0.1022
|
| 18 |
+
6 CB3 49.2300 55.7830 18.6680 C.2 1 HST 0.0533
|
| 19 |
+
7 O1 49.9400 56.5930 19.2470 O.co2 1 HST -0.5709
|
| 20 |
+
8 O2 49.0570 55.8320 17.3220 O.co2 1 HST -0.5709
|
| 21 |
+
9 S 46.7560 53.8760 17.2990 S.3 1 HST -0.0537
|
| 22 |
+
10 C1 44.2430 58.3890 13.6330 C.3 1 HST -0.0653
|
| 23 |
+
11 C2 45.0680 57.1010 13.7820 C.3 1 HST -0.0559
|
| 24 |
+
12 C3 44.7280 56.2790 15.0390 C.3 1 HST -0.0533
|
| 25 |
+
13 C4 44.8490 57.0740 16.3570 C.3 1 HST -0.0519
|
| 26 |
+
14 C5 45.4970 56.2620 17.4910 C.3 1 HST -0.0385
|
| 27 |
+
15 C6 45.1820 54.7540 17.4800 C.3 1 HST 0.0240
|
| 28 |
+
16 C7 44.4670 54.1980 18.7400 C.3 1 HST -0.0385
|
| 29 |
+
17 C8 44.2220 55.2430 19.8460 C.3 1 HST -0.0519
|
| 30 |
+
18 C9 42.7500 55.2870 20.2900 C.3 1 HST -0.0533
|
| 31 |
+
19 C10 42.5450 55.0110 21.7890 C.3 1 HST -0.0559
|
| 32 |
+
20 C11 41.3780 54.0590 22.0950 C.3 1 HST -0.0653
|
| 33 |
+
21 H1 46.4270 52.2505 19.8895 H 1 HST 0.2680
|
| 34 |
+
22 H2 44.5458 58.9142 12.7151 H 1 HST 0.0230
|
| 35 |
+
23 H3 44.4185 59.0395 14.5025 H 1 HST 0.0230
|
| 36 |
+
24 H4 43.1743 58.1352 13.5746 H 1 HST 0.0230
|
| 37 |
+
25 H5 46.1323 57.3755 13.8261 H 1 HST 0.0263
|
| 38 |
+
26 H6 44.8881 56.4712 12.8983 H 1 HST 0.0263
|
| 39 |
+
27 H7 45.4142 55.4207 15.0879 H 1 HST 0.0265
|
| 40 |
+
28 H8 43.6935 55.9166 14.9467 H 1 HST 0.0265
|
| 41 |
+
29 H9 43.8415 57.3794 16.6760 H 1 HST 0.0266
|
| 42 |
+
30 H10 45.4619 57.9685 16.1719 H 1 HST 0.0266
|
| 43 |
+
31 H11 45.1477 56.6757 18.4485 H 1 HST 0.0278
|
| 44 |
+
32 H12 46.5878 56.3824 17.4156 H 1 HST 0.0278
|
| 45 |
+
33 H13 44.5415 54.5473 16.6100 H 1 HST 0.0443
|
| 46 |
+
34 H14 45.0866 53.3918 19.1596 H 1 HST 0.0278
|
| 47 |
+
35 H15 43.4936 53.7894 18.4311 H 1 HST 0.0278
|
| 48 |
+
36 H16 44.5066 56.2349 19.4651 H 1 HST 0.0266
|
| 49 |
+
37 H17 44.8466 54.9911 20.7157 H 1 HST 0.0266
|
| 50 |
+
38 H18 42.1927 54.5300 19.7187 H 1 HST 0.0265
|
| 51 |
+
39 H19 42.3492 56.2860 20.0634 H 1 HST 0.0265
|
| 52 |
+
40 H20 42.3515 55.9689 22.2939 H 1 HST 0.0263
|
| 53 |
+
41 H21 43.4683 54.5660 22.1883 H 1 HST 0.0263
|
| 54 |
+
42 H22 41.2986 53.9140 23.1825 H 1 HST 0.0230
|
| 55 |
+
43 H23 41.5584 53.0893 21.6080 H 1 HST 0.0230
|
| 56 |
+
44 H24 40.4416 54.4923 21.7136 H 1 HST 0.0230
|
| 57 |
+
@<TRIPOS>BOND
|
| 58 |
+
1 1 2 1
|
| 59 |
+
2 4 1 1
|
| 60 |
+
3 3 2 2
|
| 61 |
+
4 5 3 1
|
| 62 |
+
5 4 5 2
|
| 63 |
+
6 9 4 1
|
| 64 |
+
7 5 6 1
|
| 65 |
+
8 6 7 ar
|
| 66 |
+
9 6 8 ar
|
| 67 |
+
10 15 9 1
|
| 68 |
+
11 11 10 1
|
| 69 |
+
12 12 11 1
|
| 70 |
+
13 13 12 1
|
| 71 |
+
14 14 13 1
|
| 72 |
+
15 14 15 1
|
| 73 |
+
16 15 16 1
|
| 74 |
+
17 16 17 1
|
| 75 |
+
18 17 18 1
|
| 76 |
+
19 18 19 1
|
| 77 |
+
20 19 20 1
|
| 78 |
+
21 1 21 1
|
| 79 |
+
22 10 22 1
|
| 80 |
+
23 10 23 1
|
| 81 |
+
24 10 24 1
|
| 82 |
+
25 11 25 1
|
| 83 |
+
26 11 26 1
|
| 84 |
+
27 12 27 1
|
| 85 |
+
28 12 28 1
|
| 86 |
+
29 13 29 1
|
| 87 |
+
30 13 30 1
|
| 88 |
+
31 14 31 1
|
| 89 |
+
32 14 32 1
|
| 90 |
+
33 15 33 1
|
| 91 |
+
34 16 34 1
|
| 92 |
+
35 16 35 1
|
| 93 |
+
36 17 36 1
|
| 94 |
+
37 17 37 1
|
| 95 |
+
38 18 38 1
|
| 96 |
+
39 18 39 1
|
| 97 |
+
40 19 40 1
|
| 98 |
+
41 19 41 1
|
| 99 |
+
42 20 42 1
|
| 100 |
+
43 20 43 1
|
| 101 |
+
44 20 44 1
|
| 102 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 103 |
+
1 HST 1
|
| 104 |
+
|
1al7/1al7_ligand.sdf
ADDED
|
@@ -0,0 +1,94 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1al7_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
44 44 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
47.0180 53.0920 19.9480 N 0 0 0 0 0
|
| 6 |
+
47.4880 53.6560 21.0750 N 0 0 0 0 0
|
| 7 |
+
48.2280 54.7350 20.7700 N 0 0 0 0 0
|
| 8 |
+
47.4680 53.8400 18.8920 C 0 0 0 0 0
|
| 9 |
+
48.2410 54.8740 19.3950 C 0 0 0 0 0
|
| 10 |
+
49.2300 55.7830 18.6680 C 0 0 0 0 0
|
| 11 |
+
49.9400 56.5930 19.2470 O 0 0 0 0 0
|
| 12 |
+
49.0570 55.8320 17.3220 O 0 0 0 0 0
|
| 13 |
+
46.7560 53.8760 17.2990 S 0 0 0 0 0
|
| 14 |
+
44.2430 58.3890 13.6330 C 0 0 0 0 0
|
| 15 |
+
45.0680 57.1010 13.7820 C 0 0 0 0 0
|
| 16 |
+
44.7280 56.2790 15.0390 C 0 0 0 0 0
|
| 17 |
+
44.8490 57.0740 16.3570 C 0 0 0 0 0
|
| 18 |
+
45.4970 56.2620 17.4910 C 0 0 0 0 0
|
| 19 |
+
45.1820 54.7540 17.4800 C 0 0 0 0 0
|
| 20 |
+
44.4670 54.1980 18.7400 C 0 0 0 0 0
|
| 21 |
+
44.2220 55.2430 19.8460 C 0 0 0 0 0
|
| 22 |
+
42.7500 55.2870 20.2900 C 0 0 0 0 0
|
| 23 |
+
42.5450 55.0110 21.7890 C 0 0 0 0 0
|
| 24 |
+
41.3780 54.0590 22.0950 C 0 0 0 0 0
|
| 25 |
+
48.4713 55.1218 17.0497 H 0 0 0 0 0
|
| 26 |
+
43.1843 58.1362 13.5753 H 0 0 0 0 0
|
| 27 |
+
44.4177 59.0326 14.4952 H 0 0 0 0 0
|
| 28 |
+
44.5439 58.9085 12.7232 H 0 0 0 0 0
|
| 29 |
+
46.1144 57.3956 13.8624 H 0 0 0 0 0
|
| 30 |
+
44.8474 56.4748 12.9176 H 0 0 0 0 0
|
| 31 |
+
45.4400 55.4553 15.0904 H 0 0 0 0 0
|
| 32 |
+
43.6899 55.9596 14.9469 H 0 0 0 0 0
|
| 33 |
+
43.8422 57.3443 16.6754 H 0 0 0 0 0
|
| 34 |
+
45.4819 57.9405 16.1653 H 0 0 0 0 0
|
| 35 |
+
45.1004 56.6580 18.4259 H 0 0 0 0 0
|
| 36 |
+
46.5758 56.3575 17.3676 H 0 0 0 0 0
|
| 37 |
+
44.4824 54.5989 16.6587 H 0 0 0 0 0
|
| 38 |
+
45.1150 53.4304 19.1630 H 0 0 0 0 0
|
| 39 |
+
43.4900 53.8360 18.4198 H 0 0 0 0 0
|
| 40 |
+
44.4856 56.2236 19.4497 H 0 0 0 0 0
|
| 41 |
+
44.8282 54.9703 20.7098 H 0 0 0 0 0
|
| 42 |
+
42.2215 54.5077 19.7409 H 0 0 0 0 0
|
| 43 |
+
42.3806 56.2931 20.0914 H 0 0 0 0 0
|
| 44 |
+
42.3179 55.9647 22.2654 H 0 0 0 0 0
|
| 45 |
+
43.4545 54.5369 22.1580 H 0 0 0 0 0
|
| 46 |
+
40.4508 54.4894 21.7166 H 0 0 0 0 0
|
| 47 |
+
41.5580 53.0986 21.6119 H 0 0 0 0 0
|
| 48 |
+
41.3004 53.9161 23.1728 H 0 0 0 0 0
|
| 49 |
+
1 2 4 0 0 0
|
| 50 |
+
4 1 4 0 0 0
|
| 51 |
+
3 2 4 0 0 0
|
| 52 |
+
5 3 4 0 0 0
|
| 53 |
+
4 5 4 0 0 0
|
| 54 |
+
9 4 1 0 0 0
|
| 55 |
+
5 6 1 0 0 0
|
| 56 |
+
6 7 2 0 0 0
|
| 57 |
+
6 8 1 0 0 0
|
| 58 |
+
15 9 1 0 0 0
|
| 59 |
+
11 10 1 0 0 0
|
| 60 |
+
12 11 1 0 0 0
|
| 61 |
+
13 12 1 0 0 0
|
| 62 |
+
14 13 1 0 0 0
|
| 63 |
+
14 15 1 0 0 0
|
| 64 |
+
15 16 1 0 0 0
|
| 65 |
+
16 17 1 0 0 0
|
| 66 |
+
17 18 1 0 0 0
|
| 67 |
+
18 19 1 0 0 0
|
| 68 |
+
19 20 1 0 0 0
|
| 69 |
+
8 21 1 0 0 0
|
| 70 |
+
10 22 1 0 0 0
|
| 71 |
+
10 23 1 0 0 0
|
| 72 |
+
10 24 1 0 0 0
|
| 73 |
+
11 25 1 0 0 0
|
| 74 |
+
11 26 1 0 0 0
|
| 75 |
+
12 27 1 0 0 0
|
| 76 |
+
12 28 1 0 0 0
|
| 77 |
+
13 29 1 0 0 0
|
| 78 |
+
13 30 1 0 0 0
|
| 79 |
+
14 31 1 0 0 0
|
| 80 |
+
14 32 1 0 0 0
|
| 81 |
+
15 33 1 0 0 0
|
| 82 |
+
16 34 1 0 0 0
|
| 83 |
+
16 35 1 0 0 0
|
| 84 |
+
17 36 1 0 0 0
|
| 85 |
+
17 37 1 0 0 0
|
| 86 |
+
18 38 1 0 0 0
|
| 87 |
+
18 39 1 0 0 0
|
| 88 |
+
19 40 1 0 0 0
|
| 89 |
+
19 41 1 0 0 0
|
| 90 |
+
20 42 1 0 0 0
|
| 91 |
+
20 43 1 0 0 0
|
| 92 |
+
20 44 1 0 0 0
|
| 93 |
+
M END
|
| 94 |
+
$$$$
|
1al7/1al7_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1al7/1al7_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1ao8/1ao8_ligand.mol2
ADDED
|
@@ -0,0 +1,128 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:46 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1ao8_ligand
|
| 7 |
+
55 57 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N1 127.6620 0.7230 7.1290 N.pl3 1 MTX -0.1525
|
| 14 |
+
2 C2 127.6170 -0.3910 6.3580 C.cat 1 MTX 0.2322
|
| 15 |
+
3 NA2 127.1380 -1.5570 6.9320 N.pl3 1 MTX -0.3315
|
| 16 |
+
4 N3 128.0110 -0.4400 5.0510 N.pl3 1 MTX -0.2894
|
| 17 |
+
5 C4 128.4900 0.6980 4.4550 C.cat 1 MTX 0.1822
|
| 18 |
+
6 NA4 128.8950 0.6710 3.1310 N.pl3 1 MTX -0.3407
|
| 19 |
+
7 C4A 128.5660 1.9020 5.2010 C.ar 1 MTX 0.2941
|
| 20 |
+
8 N5 129.0450 3.0830 4.6370 N.ar 1 MTX -0.0849
|
| 21 |
+
9 C6 129.1030 4.2190 5.3880 C.ar 1 MTX 0.2567
|
| 22 |
+
10 C7 128.6820 4.2130 6.7330 C.ar 1 MTX 0.2114
|
| 23 |
+
11 N8 128.2080 3.0780 7.3200 N.ar 1 MTX -0.0606
|
| 24 |
+
12 C8A 128.1360 1.8990 6.5800 C.ar 1 MTX 0.3793
|
| 25 |
+
13 C9 129.6210 5.4750 4.7520 C.3 1 MTX 0.1666
|
| 26 |
+
14 N10 130.1940 6.4240 5.6980 N.pl3 1 MTX -0.2615
|
| 27 |
+
15 CM 129.5000 7.6780 5.9630 C.3 1 MTX 0.0259
|
| 28 |
+
16 C11 133.8680 5.5580 7.6710 C.ar 1 MTX 0.0362
|
| 29 |
+
17 C12 132.8900 6.3580 8.3130 C.ar 1 MTX -0.0534
|
| 30 |
+
18 C13 131.6660 6.6470 7.6580 C.ar 1 MTX -0.0374
|
| 31 |
+
19 C14 131.4140 6.1340 6.3520 C.ar 1 MTX 0.0537
|
| 32 |
+
20 C15 132.4030 5.3280 5.7110 C.ar 1 MTX -0.0374
|
| 33 |
+
21 C16 133.6250 5.0440 6.3710 C.ar 1 MTX -0.0534
|
| 34 |
+
22 C 135.1290 5.2640 8.3490 C.2 1 MTX 0.1968
|
| 35 |
+
23 O 135.6940 6.0220 9.1360 O.2 1 MTX -0.3908
|
| 36 |
+
24 N 135.6800 4.0580 8.0590 N.am 1 MTX -0.2725
|
| 37 |
+
25 CA 136.9380 3.6810 8.6900 C.3 1 MTX 0.0951
|
| 38 |
+
26 CT 137.6470 2.6230 7.8380 C.2 1 MTX 0.0601
|
| 39 |
+
27 O1 137.0000 2.0490 6.9630 O.co2 1 MTX -0.5666
|
| 40 |
+
28 O2 138.8690 2.5190 7.9380 O.co2 1 MTX -0.5666
|
| 41 |
+
29 CB 136.6760 3.1480 10.0970 C.3 1 MTX -0.0064
|
| 42 |
+
30 CG 137.9320 3.3400 10.9440 C.3 1 MTX 0.0038
|
| 43 |
+
31 CD 137.5430 3.6260 12.3950 C.2 1 MTX 0.0350
|
| 44 |
+
32 OE1 136.6670 2.9370 12.9140 O.co2 1 MTX -0.5690
|
| 45 |
+
33 OE2 138.1440 4.5130 13.0000 O.co2 1 MTX -0.5690
|
| 46 |
+
34 H1 127.3476 0.6933 8.1094 H 1 MTX 0.3040
|
| 47 |
+
35 H2 127.0896 -2.4226 6.3759 H 1 MTX 0.1741
|
| 48 |
+
36 H3 126.8302 -1.5584 7.9149 H 1 MTX 0.1741
|
| 49 |
+
37 H4 127.9490 -1.3205 4.5201 H 1 MTX 0.1994
|
| 50 |
+
38 H5 129.2546 1.5269 2.6849 H 1 MTX 0.1749
|
| 51 |
+
39 H6 128.8366 -0.2050 2.5923 H 1 MTX 0.1749
|
| 52 |
+
40 H7 128.7362 5.1282 7.3114 H 1 MTX 0.1765
|
| 53 |
+
41 H8 128.7877 5.9675 4.2294 H 1 MTX 0.1235
|
| 54 |
+
42 H9 130.3985 5.1994 4.0244 H 1 MTX 0.1235
|
| 55 |
+
43 H10 130.0719 8.2657 6.6962 H 1 MTX 0.0488
|
| 56 |
+
44 H11 128.4985 7.4650 6.3649 H 1 MTX 0.0488
|
| 57 |
+
45 H12 129.4059 8.2497 5.0280 H 1 MTX 0.0488
|
| 58 |
+
46 H13 133.0779 6.7495 9.3062 H 1 MTX 0.0636
|
| 59 |
+
47 H14 130.9201 7.2595 8.1515 H 1 MTX 0.0530
|
| 60 |
+
48 H15 132.2192 4.9328 4.7185 H 1 MTX 0.0530
|
| 61 |
+
49 H16 134.3750 4.4331 5.8817 H 1 MTX 0.0636
|
| 62 |
+
50 H17 135.2280 3.4357 7.4199 H 1 MTX 0.1864
|
| 63 |
+
51 H18 137.5823 4.5696 8.7618 H 1 MTX 0.0726
|
| 64 |
+
52 H19 136.4262 2.0780 10.0453 H 1 MTX 0.0323
|
| 65 |
+
53 H20 135.8383 3.6987 10.5498 H 1 MTX 0.0323
|
| 66 |
+
54 H21 138.5127 4.1864 10.5486 H 1 MTX 0.0432
|
| 67 |
+
55 H22 138.5424 2.4258 10.9036 H 1 MTX 0.0432
|
| 68 |
+
@<TRIPOS>BOND
|
| 69 |
+
1 1 2 ar
|
| 70 |
+
2 12 1 1
|
| 71 |
+
3 2 3 ar
|
| 72 |
+
4 4 2 ar
|
| 73 |
+
5 5 4 ar
|
| 74 |
+
6 5 6 ar
|
| 75 |
+
7 7 5 1
|
| 76 |
+
8 8 7 ar
|
| 77 |
+
9 7 12 ar
|
| 78 |
+
10 9 8 ar
|
| 79 |
+
11 9 10 ar
|
| 80 |
+
12 13 9 1
|
| 81 |
+
13 10 11 ar
|
| 82 |
+
14 11 12 ar
|
| 83 |
+
15 14 13 1
|
| 84 |
+
16 14 15 1
|
| 85 |
+
17 19 14 1
|
| 86 |
+
18 17 16 ar
|
| 87 |
+
19 16 21 ar
|
| 88 |
+
20 16 22 1
|
| 89 |
+
21 18 17 ar
|
| 90 |
+
22 18 19 ar
|
| 91 |
+
23 19 20 ar
|
| 92 |
+
24 20 21 ar
|
| 93 |
+
25 22 23 2
|
| 94 |
+
26 22 24 am
|
| 95 |
+
27 24 25 1
|
| 96 |
+
28 25 26 1
|
| 97 |
+
29 25 29 1
|
| 98 |
+
30 26 27 ar
|
| 99 |
+
31 26 28 ar
|
| 100 |
+
32 29 30 1
|
| 101 |
+
33 30 31 1
|
| 102 |
+
34 31 32 ar
|
| 103 |
+
35 31 33 ar
|
| 104 |
+
36 1 34 1
|
| 105 |
+
37 3 35 1
|
| 106 |
+
38 3 36 1
|
| 107 |
+
39 4 37 1
|
| 108 |
+
40 6 38 1
|
| 109 |
+
41 6 39 1
|
| 110 |
+
42 10 40 1
|
| 111 |
+
43 13 41 1
|
| 112 |
+
44 13 42 1
|
| 113 |
+
45 15 43 1
|
| 114 |
+
46 15 44 1
|
| 115 |
+
47 15 45 1
|
| 116 |
+
48 17 46 1
|
| 117 |
+
49 18 47 1
|
| 118 |
+
50 20 48 1
|
| 119 |
+
51 21 49 1
|
| 120 |
+
52 24 50 1
|
| 121 |
+
53 25 51 1
|
| 122 |
+
54 29 52 1
|
| 123 |
+
55 29 53 1
|
| 124 |
+
56 30 54 1
|
| 125 |
+
57 30 55 1
|
| 126 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 127 |
+
1 MTX 1
|
| 128 |
+
|
1ao8/1ao8_ligand.sdf
ADDED
|
@@ -0,0 +1,118 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1ao8_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
55 57 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
127.6620 0.7230 7.1290 N 0 0 0 0 0
|
| 6 |
+
127.6170 -0.3910 6.3580 C 0 0 0 0 0
|
| 7 |
+
127.1380 -1.5570 6.9320 N 0 0 0 0 0
|
| 8 |
+
128.0110 -0.4400 5.0510 N 0 0 0 0 0
|
| 9 |
+
128.4900 0.6980 4.4550 C 0 0 0 0 0
|
| 10 |
+
128.8950 0.6710 3.1310 N 0 0 0 0 0
|
| 11 |
+
128.5660 1.9020 5.2010 C 0 0 0 0 0
|
| 12 |
+
129.0450 3.0830 4.6370 N 0 0 0 0 0
|
| 13 |
+
129.1030 4.2190 5.3880 C 0 0 0 0 0
|
| 14 |
+
128.6820 4.2130 6.7330 C 0 0 0 0 0
|
| 15 |
+
128.2080 3.0780 7.3200 N 0 0 0 0 0
|
| 16 |
+
128.1360 1.8990 6.5800 C 0 0 0 0 0
|
| 17 |
+
129.6210 5.4750 4.7520 C 0 0 0 0 0
|
| 18 |
+
130.1940 6.4240 5.6980 N 0 0 0 0 0
|
| 19 |
+
129.5000 7.6780 5.9630 C 0 0 0 0 0
|
| 20 |
+
133.8680 5.5580 7.6710 C 0 0 0 0 0
|
| 21 |
+
132.8900 6.3580 8.3130 C 0 0 0 0 0
|
| 22 |
+
131.6660 6.6470 7.6580 C 0 0 0 0 0
|
| 23 |
+
131.4140 6.1340 6.3520 C 0 0 0 0 0
|
| 24 |
+
132.4030 5.3280 5.7110 C 0 0 0 0 0
|
| 25 |
+
133.6250 5.0440 6.3710 C 0 0 0 0 0
|
| 26 |
+
135.1290 5.2640 8.3490 C 0 0 0 0 0
|
| 27 |
+
135.6940 6.0220 9.1360 O 0 0 0 0 0
|
| 28 |
+
135.6800 4.0580 8.0590 N 0 0 0 0 0
|
| 29 |
+
136.9380 3.6810 8.6900 C 0 0 0 0 0
|
| 30 |
+
137.6470 2.6230 7.8380 C 0 0 0 0 0
|
| 31 |
+
137.0000 2.0490 6.9630 O 0 0 0 0 0
|
| 32 |
+
138.8690 2.5190 7.9380 O 0 0 0 0 0
|
| 33 |
+
136.6760 3.1480 10.0970 C 0 0 0 0 0
|
| 34 |
+
137.9320 3.3400 10.9440 C 0 0 0 0 0
|
| 35 |
+
137.5430 3.6260 12.3950 C 0 0 0 0 0
|
| 36 |
+
136.6670 2.9370 12.9140 O 0 0 0 0 0
|
| 37 |
+
138.1440 4.5130 13.0000 O 0 0 0 0 0
|
| 38 |
+
127.3506 0.6935 8.0999 H 0 0 0 0 0
|
| 39 |
+
127.0887 -2.4139 6.3809 H 0 0 0 0 0
|
| 40 |
+
127.9496 -1.3119 4.5253 H 0 0 0 0 0
|
| 41 |
+
129.2496 1.5190 2.6887 H 0 0 0 0 0
|
| 42 |
+
128.7365 5.1333 7.3146 H 0 0 0 0 0
|
| 43 |
+
128.7755 5.9672 4.2715 H 0 0 0 0 0
|
| 44 |
+
130.4144 5.1856 4.0628 H 0 0 0 0 0
|
| 45 |
+
129.4074 8.2435 5.0358 H 0 0 0 0 0
|
| 46 |
+
128.5078 7.4656 6.3611 H 0 0 0 0 0
|
| 47 |
+
130.0676 8.2594 6.6896 H 0 0 0 0 0
|
| 48 |
+
133.0790 6.7517 9.3117 H 0 0 0 0 0
|
| 49 |
+
130.9160 7.2629 8.1543 H 0 0 0 0 0
|
| 50 |
+
132.2182 4.9306 4.7130 H 0 0 0 0 0
|
| 51 |
+
134.3792 4.4298 5.8790 H 0 0 0 0 0
|
| 52 |
+
135.2189 3.4232 7.4072 H 0 0 0 0 0
|
| 53 |
+
137.5808 4.5580 8.7662 H 0 0 0 0 0
|
| 54 |
+
139.1738 3.0434 8.6821 H 0 0 0 0 0
|
| 55 |
+
136.4247 2.0885 10.0476 H 0 0 0 0 0
|
| 56 |
+
135.8437 3.6900 10.5461 H 0 0 0 0 0
|
| 57 |
+
138.5041 4.1813 10.5528 H 0 0 0 0 0
|
| 58 |
+
138.5337 2.4319 10.9055 H 0 0 0 0 0
|
| 59 |
+
138.7819 4.9242 12.4121 H 0 0 0 0 0
|
| 60 |
+
1 2 1 0 0 0
|
| 61 |
+
12 1 1 0 0 0
|
| 62 |
+
2 3 2 0 0 0
|
| 63 |
+
4 2 1 0 0 0
|
| 64 |
+
5 4 1 0 0 0
|
| 65 |
+
5 6 2 0 0 0
|
| 66 |
+
7 5 1 0 0 0
|
| 67 |
+
8 7 4 0 0 0
|
| 68 |
+
7 12 4 0 0 0
|
| 69 |
+
9 8 4 0 0 0
|
| 70 |
+
9 10 4 0 0 0
|
| 71 |
+
13 9 1 0 0 0
|
| 72 |
+
10 11 4 0 0 0
|
| 73 |
+
11 12 4 0 0 0
|
| 74 |
+
14 13 1 0 0 0
|
| 75 |
+
14 15 1 0 0 0
|
| 76 |
+
19 14 1 0 0 0
|
| 77 |
+
17 16 4 0 0 0
|
| 78 |
+
16 21 4 0 0 0
|
| 79 |
+
16 22 1 0 0 0
|
| 80 |
+
18 17 4 0 0 0
|
| 81 |
+
18 19 4 0 0 0
|
| 82 |
+
19 20 4 0 0 0
|
| 83 |
+
20 21 4 0 0 0
|
| 84 |
+
22 23 2 0 0 0
|
| 85 |
+
22 24 1 0 0 0
|
| 86 |
+
24 25 1 0 0 0
|
| 87 |
+
25 26 1 0 0 0
|
| 88 |
+
25 29 1 0 0 0
|
| 89 |
+
26 27 2 0 0 0
|
| 90 |
+
26 28 1 0 0 0
|
| 91 |
+
29 30 1 0 0 0
|
| 92 |
+
30 31 1 0 0 0
|
| 93 |
+
31 32 2 0 0 0
|
| 94 |
+
31 33 1 0 0 0
|
| 95 |
+
1 34 1 0 0 0
|
| 96 |
+
3 35 1 0 0 0
|
| 97 |
+
4 36 1 0 0 0
|
| 98 |
+
6 37 1 0 0 0
|
| 99 |
+
10 38 1 0 0 0
|
| 100 |
+
13 39 1 0 0 0
|
| 101 |
+
13 40 1 0 0 0
|
| 102 |
+
15 41 1 0 0 0
|
| 103 |
+
15 42 1 0 0 0
|
| 104 |
+
15 43 1 0 0 0
|
| 105 |
+
17 44 1 0 0 0
|
| 106 |
+
18 45 1 0 0 0
|
| 107 |
+
20 46 1 0 0 0
|
| 108 |
+
21 47 1 0 0 0
|
| 109 |
+
24 48 1 0 0 0
|
| 110 |
+
25 49 1 0 0 0
|
| 111 |
+
28 50 1 0 0 0
|
| 112 |
+
29 51 1 0 0 0
|
| 113 |
+
29 52 1 0 0 0
|
| 114 |
+
30 53 1 0 0 0
|
| 115 |
+
30 54 1 0 0 0
|
| 116 |
+
33 55 1 0 0 0
|
| 117 |
+
M END
|
| 118 |
+
$$$$
|
1ao8/1ao8_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1ao8/1ao8_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1aqj/1aqj_ligand.mol2
ADDED
|
@@ -0,0 +1,120 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Fri Nov 18 12:09:51 2016
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1aqj_ligand
|
| 7 |
+
51 53 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N 35.0350 36.8700 16.4130 N.4 1 SFG 0.2327
|
| 14 |
+
2 CA 35.5490 37.6800 15.3140 C.3 1 SFG 0.0285
|
| 15 |
+
3 C 35.3180 36.9490 13.9970 C.2 1 SFG 0.0844
|
| 16 |
+
4 O 35.5060 35.7160 13.9700 O.co2 1 SFG -0.5643
|
| 17 |
+
5 OXT 34.9580 37.6160 13.0100 O.co2 1 SFG -0.5643
|
| 18 |
+
6 CB 37.0500 37.9380 15.4770 C.3 1 SFG 0.0075
|
| 19 |
+
7 CG 37.4660 38.7330 16.7040 C.3 1 SFG -0.0030
|
| 20 |
+
8 CD 38.9810 38.7180 16.9120 C.3 1 SFG -0.0216
|
| 21 |
+
9 NE 39.3780 39.5750 18.0710 N.4 1 SFG 0.2208
|
| 22 |
+
10 C5 39.6110 39.2090 15.6140 C.3 1 SFG 0.0191
|
| 23 |
+
11 C4 41.0290 39.7080 15.7650 C.3 1 SFG 0.0957
|
| 24 |
+
12 O4 41.8610 38.7160 16.3940 O.3 1 SFG -0.3389
|
| 25 |
+
13 C3 41.6210 40.0390 14.4110 C.3 1 SFG 0.1126
|
| 26 |
+
14 O3 41.9830 41.4180 14.3700 O.3 1 SFG -0.3865
|
| 27 |
+
15 C2 42.8460 39.1770 14.2770 C.3 1 SFG 0.1384
|
| 28 |
+
16 O2 43.9530 39.9590 13.8160 O.3 1 SFG -0.3836
|
| 29 |
+
17 C1 43.1030 38.6250 15.6680 C.3 1 SFG 0.2009
|
| 30 |
+
18 N9 43.5990 37.2270 15.6110 N.pl3 1 SFG -0.1919
|
| 31 |
+
19 C8 43.2180 36.2030 14.8020 C.2 1 SFG 0.1123
|
| 32 |
+
20 N7 43.8450 35.0770 14.9420 N.2 1 SFG -0.2958
|
| 33 |
+
21 C5 44.7580 35.3670 15.9710 C.ar 1 SFG 0.1045
|
| 34 |
+
22 C6 45.6230 34.5530 16.7290 C.ar 1 SFG 0.1298
|
| 35 |
+
23 N6 45.8100 33.2600 16.4740 N.pl3 1 SFG -0.3152
|
| 36 |
+
24 N1 46.2510 35.1200 17.7820 N.ar 1 SFG -0.2698
|
| 37 |
+
25 C2 46.0250 36.4040 18.0600 C.ar 1 SFG 0.0533
|
| 38 |
+
26 N3 45.2360 37.2720 17.4350 N.ar 1 SFG -0.2714
|
| 39 |
+
27 C4 44.6170 36.6820 16.3840 C.ar 1 SFG 0.1613
|
| 40 |
+
28 H1 35.1869 37.3519 17.2852 H 1 SFG 0.2010
|
| 41 |
+
29 H2 35.5153 35.9840 16.4307 H 1 SFG 0.2010
|
| 42 |
+
30 H3 34.0477 36.7145 16.2826 H 1 SFG 0.2010
|
| 43 |
+
31 H4 35.0168 38.6425 15.2980 H 1 SFG 0.1024
|
| 44 |
+
32 H5 37.3943 38.4878 14.5886 H 1 SFG 0.0340
|
| 45 |
+
33 H6 37.5551 36.9619 15.5227 H 1 SFG 0.0340
|
| 46 |
+
34 H7 36.9819 38.2969 17.5903 H 1 SFG 0.0323
|
| 47 |
+
35 H8 37.1351 39.7748 16.5808 H 1 SFG 0.0323
|
| 48 |
+
36 H9 39.3119 37.6880 17.1106 H 1 SFG 0.0851
|
| 49 |
+
37 H10 40.3793 39.5454 18.1833 H 1 SFG 0.1997
|
| 50 |
+
38 H11 38.9357 39.2323 18.9094 H 1 SFG 0.1997
|
| 51 |
+
39 H12 39.0868 40.5251 17.9017 H 1 SFG 0.1997
|
| 52 |
+
40 H13 38.9956 40.0318 15.2212 H 1 SFG 0.0346
|
| 53 |
+
41 H14 39.6128 38.3767 14.8947 H 1 SFG 0.0346
|
| 54 |
+
42 H15 41.0187 40.6154 16.3867 H 1 SFG 0.0626
|
| 55 |
+
43 H16 40.9026 39.8177 13.6079 H 1 SFG 0.0647
|
| 56 |
+
44 H17 42.3538 41.6217 13.5195 H 1 SFG 0.2100
|
| 57 |
+
45 H18 42.6622 38.3551 13.5694 H 1 SFG 0.0676
|
| 58 |
+
46 H19 44.1285 40.6550 14.4382 H 1 SFG 0.2101
|
| 59 |
+
47 H20 43.8625 39.2427 16.1695 H 1 SFG 0.0996
|
| 60 |
+
48 H21 42.4216 36.3233 14.0690 H 1 SFG 0.1349
|
| 61 |
+
49 H22 46.4538 32.7077 17.0583 H 1 SFG 0.1820
|
| 62 |
+
50 H23 45.3109 32.8118 15.6924 H 1 SFG 0.1820
|
| 63 |
+
51 H24 46.5606 36.7957 18.9172 H 1 SFG 0.0996
|
| 64 |
+
@<TRIPOS>BOND
|
| 65 |
+
1 1 2 1
|
| 66 |
+
2 2 3 1
|
| 67 |
+
3 2 6 1
|
| 68 |
+
4 3 4 ar
|
| 69 |
+
5 3 5 ar
|
| 70 |
+
6 6 7 1
|
| 71 |
+
7 7 8 1
|
| 72 |
+
8 8 9 1
|
| 73 |
+
9 8 10 1
|
| 74 |
+
10 10 11 1
|
| 75 |
+
11 11 12 1
|
| 76 |
+
12 11 13 1
|
| 77 |
+
13 12 17 1
|
| 78 |
+
14 13 14 1
|
| 79 |
+
15 13 15 1
|
| 80 |
+
16 15 16 1
|
| 81 |
+
17 15 17 1
|
| 82 |
+
18 17 18 1
|
| 83 |
+
19 18 19 1
|
| 84 |
+
20 18 27 1
|
| 85 |
+
21 19 20 2
|
| 86 |
+
22 20 21 1
|
| 87 |
+
23 21 22 ar
|
| 88 |
+
24 21 27 ar
|
| 89 |
+
25 22 23 1
|
| 90 |
+
26 22 24 ar
|
| 91 |
+
27 24 25 ar
|
| 92 |
+
28 25 26 ar
|
| 93 |
+
29 26 27 ar
|
| 94 |
+
30 1 28 1
|
| 95 |
+
31 1 29 1
|
| 96 |
+
32 1 30 1
|
| 97 |
+
33 2 31 1
|
| 98 |
+
34 6 32 1
|
| 99 |
+
35 6 33 1
|
| 100 |
+
36 7 34 1
|
| 101 |
+
37 7 35 1
|
| 102 |
+
38 8 36 1
|
| 103 |
+
39 9 37 1
|
| 104 |
+
40 9 38 1
|
| 105 |
+
41 9 39 1
|
| 106 |
+
42 10 40 1
|
| 107 |
+
43 10 41 1
|
| 108 |
+
44 11 42 1
|
| 109 |
+
45 13 43 1
|
| 110 |
+
46 14 44 1
|
| 111 |
+
47 15 45 1
|
| 112 |
+
48 16 46 1
|
| 113 |
+
49 17 47 1
|
| 114 |
+
50 19 48 1
|
| 115 |
+
51 23 49 1
|
| 116 |
+
52 23 50 1
|
| 117 |
+
53 25 51 1
|
| 118 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 119 |
+
1 SFG 1
|
| 120 |
+
|
1aqj/1aqj_ligand.sdf
ADDED
|
@@ -0,0 +1,112 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1aqj_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
52 54 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
35.0350 36.8700 16.4130 N 0 3 0 0 0
|
| 6 |
+
35.5490 37.6800 15.3140 C 0 0 0 0 0
|
| 7 |
+
35.3180 36.9490 13.9970 C 0 0 0 0 0
|
| 8 |
+
35.5060 35.7160 13.9700 O 0 0 0 0 0
|
| 9 |
+
34.9580 37.6160 13.0100 O 0 0 0 0 0
|
| 10 |
+
37.0500 37.9380 15.4770 C 0 0 0 0 0
|
| 11 |
+
37.4660 38.7330 16.7040 C 0 0 0 0 0
|
| 12 |
+
38.9810 38.7180 16.9120 C 0 0 0 0 0
|
| 13 |
+
39.3780 39.5750 18.0710 N 0 3 0 0 0
|
| 14 |
+
39.6110 39.2090 15.6140 C 0 0 0 0 0
|
| 15 |
+
41.0290 39.7080 15.7650 C 0 0 0 0 0
|
| 16 |
+
41.8610 38.7160 16.3940 O 0 0 0 0 0
|
| 17 |
+
41.6210 40.0390 14.4110 C 0 0 0 0 0
|
| 18 |
+
41.9830 41.4180 14.3700 O 0 0 0 0 0
|
| 19 |
+
42.8460 39.1770 14.2770 C 0 0 0 0 0
|
| 20 |
+
43.9530 39.9590 13.8160 O 0 0 0 0 0
|
| 21 |
+
43.1030 38.6250 15.6680 C 0 0 0 0 0
|
| 22 |
+
43.5990 37.2270 15.6110 N 0 0 0 0 0
|
| 23 |
+
43.2180 36.2030 14.8020 C 0 0 0 0 0
|
| 24 |
+
43.8450 35.0770 14.9420 N 0 0 0 0 0
|
| 25 |
+
44.7580 35.3670 15.9710 C 0 0 0 0 0
|
| 26 |
+
45.6230 34.5530 16.7290 C 0 0 0 0 0
|
| 27 |
+
45.8100 33.2600 16.4740 N 0 0 0 0 0
|
| 28 |
+
46.2510 35.1200 17.7820 N 0 0 0 0 0
|
| 29 |
+
46.0250 36.4040 18.0600 C 0 0 0 0 0
|
| 30 |
+
45.2360 37.2720 17.4350 N 0 0 0 0 0
|
| 31 |
+
44.6170 36.6820 16.3840 C 0 0 0 0 0
|
| 32 |
+
34.0359 36.7135 16.2801 H 0 0 0 0 0
|
| 33 |
+
35.5215 35.9737 16.4296 H 0 0 0 0 0
|
| 34 |
+
35.1895 37.3585 17.2950 H 0 0 0 0 0
|
| 35 |
+
35.0242 38.6353 15.3189 H 0 0 0 0 0
|
| 36 |
+
35.7779 35.4158 14.8404 H 0 0 0 0 0
|
| 37 |
+
37.3520 38.5310 14.6137 H 0 0 0 0 0
|
| 38 |
+
37.5178 36.9585 15.5764 H 0 0 0 0 0
|
| 39 |
+
36.9981 38.2796 17.5779 H 0 0 0 0 0
|
| 40 |
+
37.1524 39.7672 16.5617 H 0 0 0 0 0
|
| 41 |
+
39.3275 37.7119 17.1482 H 0 0 0 0 0
|
| 42 |
+
40.3913 39.5443 18.1836 H 0 0 0 0 0
|
| 43 |
+
39.0828 40.5360 17.8986 H 0 0 0 0 0
|
| 44 |
+
38.9298 39.2273 18.9187 H 0 0 0 0 0
|
| 45 |
+
39.0104 40.0476 15.2617 H 0 0 0 0 0
|
| 46 |
+
39.6391 38.3616 14.9291 H 0 0 0 0 0
|
| 47 |
+
40.9951 40.6024 16.3871 H 0 0 0 0 0
|
| 48 |
+
40.9144 39.8564 13.6014 H 0 0 0 0 0
|
| 49 |
+
42.3577 41.6239 13.5105 H 0 0 0 0 0
|
| 50 |
+
42.7102 38.3746 13.5518 H 0 0 0 0 0
|
| 51 |
+
44.7278 39.3980 13.7347 H 0 0 0 0 0
|
| 52 |
+
43.8805 39.1998 16.1711 H 0 0 0 0 0
|
| 53 |
+
42.4209 36.3234 14.0684 H 0 0 0 0 0
|
| 54 |
+
45.3157 32.8161 15.7000 H 0 0 0 0 0
|
| 55 |
+
46.4476 32.7131 17.0526 H 0 0 0 0 0
|
| 56 |
+
46.5635 36.7978 18.9220 H 0 0 0 0 0
|
| 57 |
+
1 2 1 0 0 0
|
| 58 |
+
2 3 1 0 0 0
|
| 59 |
+
2 6 1 0 0 0
|
| 60 |
+
3 4 1 0 0 0
|
| 61 |
+
3 5 2 0 0 0
|
| 62 |
+
6 7 1 0 0 0
|
| 63 |
+
7 8 1 0 0 0
|
| 64 |
+
8 9 1 0 0 0
|
| 65 |
+
8 10 1 0 0 0
|
| 66 |
+
10 11 1 0 0 0
|
| 67 |
+
11 12 1 0 0 0
|
| 68 |
+
11 13 1 0 0 0
|
| 69 |
+
12 17 1 0 0 0
|
| 70 |
+
13 14 1 0 0 0
|
| 71 |
+
13 15 1 0 0 0
|
| 72 |
+
15 16 1 0 0 0
|
| 73 |
+
15 17 1 0 0 0
|
| 74 |
+
17 18 1 0 0 0
|
| 75 |
+
18 19 4 0 0 0
|
| 76 |
+
18 27 4 0 0 0
|
| 77 |
+
19 20 4 0 0 0
|
| 78 |
+
20 21 4 0 0 0
|
| 79 |
+
21 22 4 0 0 0
|
| 80 |
+
21 27 4 0 0 0
|
| 81 |
+
22 23 1 0 0 0
|
| 82 |
+
22 24 4 0 0 0
|
| 83 |
+
24 25 4 0 0 0
|
| 84 |
+
25 26 4 0 0 0
|
| 85 |
+
26 27 4 0 0 0
|
| 86 |
+
1 28 1 0 0 0
|
| 87 |
+
1 29 1 0 0 0
|
| 88 |
+
1 30 1 0 0 0
|
| 89 |
+
2 31 1 0 0 0
|
| 90 |
+
4 32 1 0 0 0
|
| 91 |
+
6 33 1 0 0 0
|
| 92 |
+
6 34 1 0 0 0
|
| 93 |
+
7 35 1 0 0 0
|
| 94 |
+
7 36 1 0 0 0
|
| 95 |
+
8 37 1 0 0 0
|
| 96 |
+
9 38 1 0 0 0
|
| 97 |
+
9 39 1 0 0 0
|
| 98 |
+
9 40 1 0 0 0
|
| 99 |
+
10 41 1 0 0 0
|
| 100 |
+
10 42 1 0 0 0
|
| 101 |
+
11 43 1 0 0 0
|
| 102 |
+
13 44 1 0 0 0
|
| 103 |
+
14 45 1 0 0 0
|
| 104 |
+
15 46 1 0 0 0
|
| 105 |
+
16 47 1 0 0 0
|
| 106 |
+
17 48 1 0 0 0
|
| 107 |
+
19 49 1 0 0 0
|
| 108 |
+
23 50 1 0 0 0
|
| 109 |
+
23 51 1 0 0 0
|
| 110 |
+
25 52 1 0 0 0
|
| 111 |
+
M END
|
| 112 |
+
$$$$
|
1aqj/1aqj_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1aqj/1aqj_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1axs/1axs_ligand.mol2
ADDED
|
@@ -0,0 +1,126 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:46 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1axs_ligand
|
| 7 |
+
54 56 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 10.2640 -2.3220 61.3000 C.ar 1 HOP -0.0687
|
| 14 |
+
2 C2 8.8770 -2.4380 61.0240 C.ar 1 HOP -0.0686
|
| 15 |
+
3 C6 11.2140 -2.6850 60.3160 C.ar 1 HOP -0.0686
|
| 16 |
+
4 C5 10.7710 -3.1700 59.0570 C.ar 1 HOP -0.0601
|
| 17 |
+
5 C4 9.3650 -3.2970 58.7640 C.ar 1 HOP -0.0399
|
| 18 |
+
6 C3 8.4280 -2.9230 59.7650 C.ar 1 HOP -0.0601
|
| 19 |
+
7 C7 8.8860 -3.8530 57.3870 C.3 1 HOP -0.0047
|
| 20 |
+
8 C12 9.0180 -5.4180 57.2820 C.3 1 HOP -0.0121
|
| 21 |
+
9 C11 8.5700 -5.9780 55.8900 C.3 1 HOP 0.0702
|
| 22 |
+
10 C10 9.4040 -5.3120 54.7390 C.3 1 HOP 0.0211
|
| 23 |
+
11 C9 9.2030 -3.7530 54.8030 C.3 1 HOP -0.0353
|
| 24 |
+
12 C8 9.6230 -3.1780 56.1920 C.3 1 HOP -0.0381
|
| 25 |
+
13 C13 9.0560 -5.8510 53.3020 C.ar 1 HOP -0.0328
|
| 26 |
+
14 C14 7.7920 -5.6750 52.6430 C.ar 1 HOP -0.0541
|
| 27 |
+
15 C15 7.5940 -6.2030 51.3190 C.ar 1 HOP -0.0485
|
| 28 |
+
16 C16 8.6520 -6.9140 50.6270 C.ar 1 HOP 0.0427
|
| 29 |
+
17 C17 9.8940 -7.0700 51.3130 C.ar 1 HOP -0.0485
|
| 30 |
+
18 C18 10.0910 -6.5520 52.6150 C.ar 1 HOP -0.0541
|
| 31 |
+
19 O19 8.7220 -7.3970 55.8890 O.3 1 HOP -0.3892
|
| 32 |
+
20 C20 8.4890 -7.4960 49.2060 C.2 1 HOP 0.1999
|
| 33 |
+
21 O21 9.4390 -8.0950 48.6700 O.2 1 HOP -0.3878
|
| 34 |
+
22 N22 7.3010 -7.3580 48.5210 N.am 1 HOP -0.2870
|
| 35 |
+
23 C23 7.0740 -7.8980 47.1410 C.3 1 HOP 0.0318
|
| 36 |
+
24 C24 6.0960 -7.0030 46.3370 C.3 1 HOP -0.0212
|
| 37 |
+
25 C25 6.6660 -6.5530 44.9580 C.3 1 HOP 0.0020
|
| 38 |
+
26 C26 6.5820 -7.6010 43.8300 C.2 1 HOP 0.0349
|
| 39 |
+
27 O27 5.5440 -8.1780 43.4800 O.co2 1 HOP -0.5690
|
| 40 |
+
28 O28 7.7940 -7.8240 43.2430 O.co2 1 HOP -0.5690
|
| 41 |
+
29 H1 10.5959 -1.9553 62.2646 H 1 HOP 0.0559
|
| 42 |
+
30 H2 8.1533 -2.1544 61.7796 H 1 HOP 0.0599
|
| 43 |
+
31 H3 12.2743 -2.5933 60.5222 H 1 HOP 0.0599
|
| 44 |
+
32 H4 11.5005 -3.4488 58.3053 H 1 HOP 0.0557
|
| 45 |
+
33 H5 7.3655 -3.0079 59.5677 H 1 HOP 0.0557
|
| 46 |
+
34 H6 7.8176 -3.6073 57.2972 H 1 HOP 0.0462
|
| 47 |
+
35 H7 8.3917 -5.8757 58.0619 H 1 HOP 0.0317
|
| 48 |
+
36 H8 10.0700 -5.6930 57.4482 H 1 HOP 0.0317
|
| 49 |
+
37 H9 7.5081 -5.7371 55.7341 H 1 HOP 0.0622
|
| 50 |
+
38 H10 10.4654 -5.5332 54.9246 H 1 HOP 0.0497
|
| 51 |
+
39 H11 8.1421 -3.5219 54.6267 H 1 HOP 0.0293
|
| 52 |
+
40 H12 9.8160 -3.2813 54.0209 H 1 HOP 0.0293
|
| 53 |
+
41 H13 10.7052 -3.3285 56.3193 H 1 HOP 0.0292
|
| 54 |
+
42 H14 9.3983 -2.1013 56.2065 H 1 HOP 0.0292
|
| 55 |
+
43 H15 6.9886 -5.1454 53.1421 H 1 HOP 0.0570
|
| 56 |
+
44 H16 6.6363 -6.0668 50.8298 H 1 HOP 0.0652
|
| 57 |
+
45 H17 10.7054 -7.5977 50.8250 H 1 HOP 0.0652
|
| 58 |
+
46 H18 11.0499 -6.6910 53.1012 H 1 HOP 0.0570
|
| 59 |
+
47 H19 9.6379 -7.6164 56.0138 H 1 HOP 0.2100
|
| 60 |
+
48 H20 6.5504 -6.8717 48.9684 H 1 HOP 0.1843
|
| 61 |
+
49 H21 6.6513 -8.9106 47.2180 H 1 HOP 0.0520
|
| 62 |
+
50 H22 8.0369 -7.9419 46.6110 H 1 HOP 0.0520
|
| 63 |
+
51 H23 5.8737 -6.1055 46.9328 H 1 HOP 0.0302
|
| 64 |
+
52 H24 5.1679 -7.5674 46.1640 H 1 HOP 0.0302
|
| 65 |
+
53 H25 7.7250 -6.2908 45.0985 H 1 HOP 0.0431
|
| 66 |
+
54 H26 6.1074 -5.6622 44.6349 H 1 HOP 0.0431
|
| 67 |
+
@<TRIPOS>BOND
|
| 68 |
+
1 1 2 ar
|
| 69 |
+
2 1 3 ar
|
| 70 |
+
3 2 6 ar
|
| 71 |
+
4 3 4 ar
|
| 72 |
+
5 4 5 ar
|
| 73 |
+
6 5 6 ar
|
| 74 |
+
7 5 7 1
|
| 75 |
+
8 7 8 1
|
| 76 |
+
9 7 12 1
|
| 77 |
+
10 8 9 1
|
| 78 |
+
11 9 10 1
|
| 79 |
+
12 9 19 1
|
| 80 |
+
13 10 11 1
|
| 81 |
+
14 10 13 1
|
| 82 |
+
15 11 12 1
|
| 83 |
+
16 13 14 ar
|
| 84 |
+
17 13 18 ar
|
| 85 |
+
18 14 15 ar
|
| 86 |
+
19 15 16 ar
|
| 87 |
+
20 16 17 ar
|
| 88 |
+
21 16 20 1
|
| 89 |
+
22 17 18 ar
|
| 90 |
+
23 20 21 2
|
| 91 |
+
24 20 22 am
|
| 92 |
+
25 22 23 1
|
| 93 |
+
26 23 24 1
|
| 94 |
+
27 24 25 1
|
| 95 |
+
28 25 26 1
|
| 96 |
+
29 26 27 ar
|
| 97 |
+
30 26 28 ar
|
| 98 |
+
31 1 29 1
|
| 99 |
+
32 2 30 1
|
| 100 |
+
33 3 31 1
|
| 101 |
+
34 4 32 1
|
| 102 |
+
35 6 33 1
|
| 103 |
+
36 7 34 1
|
| 104 |
+
37 8 35 1
|
| 105 |
+
38 8 36 1
|
| 106 |
+
39 9 37 1
|
| 107 |
+
40 10 38 1
|
| 108 |
+
41 11 39 1
|
| 109 |
+
42 11 40 1
|
| 110 |
+
43 12 41 1
|
| 111 |
+
44 12 42 1
|
| 112 |
+
45 14 43 1
|
| 113 |
+
46 15 44 1
|
| 114 |
+
47 17 45 1
|
| 115 |
+
48 18 46 1
|
| 116 |
+
49 19 47 1
|
| 117 |
+
50 22 48 1
|
| 118 |
+
51 23 49 1
|
| 119 |
+
52 23 50 1
|
| 120 |
+
53 24 51 1
|
| 121 |
+
54 24 52 1
|
| 122 |
+
55 25 53 1
|
| 123 |
+
56 25 54 1
|
| 124 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 125 |
+
1 HOP 1
|
| 126 |
+
|
1axs/1axs_ligand.sdf
ADDED
|
@@ -0,0 +1,118 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1axs_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
55 57 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
10.2640 -2.3220 61.3000 C 0 0 0 0 0
|
| 6 |
+
8.8770 -2.4380 61.0240 C 0 0 0 0 0
|
| 7 |
+
11.2140 -2.6850 60.3160 C 0 0 0 0 0
|
| 8 |
+
10.7710 -3.1700 59.0570 C 0 0 0 0 0
|
| 9 |
+
9.3650 -3.2970 58.7640 C 0 0 0 0 0
|
| 10 |
+
8.4280 -2.9230 59.7650 C 0 0 0 0 0
|
| 11 |
+
8.8860 -3.8530 57.3870 C 0 0 0 0 0
|
| 12 |
+
9.0180 -5.4180 57.2820 C 0 0 0 0 0
|
| 13 |
+
8.5700 -5.9780 55.8900 C 0 0 0 0 0
|
| 14 |
+
9.4040 -5.3120 54.7390 C 0 0 0 0 0
|
| 15 |
+
9.2030 -3.7530 54.8030 C 0 0 0 0 0
|
| 16 |
+
9.6230 -3.1780 56.1920 C 0 0 0 0 0
|
| 17 |
+
9.0560 -5.8510 53.3020 C 0 0 0 0 0
|
| 18 |
+
7.7920 -5.6750 52.6430 C 0 0 0 0 0
|
| 19 |
+
7.5940 -6.2030 51.3190 C 0 0 0 0 0
|
| 20 |
+
8.6520 -6.9140 50.6270 C 0 0 0 0 0
|
| 21 |
+
9.8940 -7.0700 51.3130 C 0 0 0 0 0
|
| 22 |
+
10.0910 -6.5520 52.6150 C 0 0 0 0 0
|
| 23 |
+
8.7220 -7.3970 55.8890 O 0 0 0 0 0
|
| 24 |
+
8.4890 -7.4960 49.2060 C 0 0 0 0 0
|
| 25 |
+
9.4390 -8.0950 48.6700 O 0 0 0 0 0
|
| 26 |
+
7.3010 -7.3580 48.5210 N 0 0 0 0 0
|
| 27 |
+
7.0740 -7.8980 47.1410 C 0 0 0 0 0
|
| 28 |
+
6.0960 -7.0030 46.3370 C 0 0 0 0 0
|
| 29 |
+
6.6660 -6.5530 44.9580 C 0 0 0 0 0
|
| 30 |
+
6.5820 -7.6010 43.8300 C 0 0 0 0 0
|
| 31 |
+
5.5440 -8.1780 43.4800 O 0 0 0 0 0
|
| 32 |
+
7.7940 -7.8240 43.2430 O 0 0 0 0 0
|
| 33 |
+
10.5977 -1.9533 62.2699 H 0 0 0 0 0
|
| 34 |
+
8.1493 -2.1528 61.7838 H 0 0 0 0 0
|
| 35 |
+
12.2801 -2.5928 60.5233 H 0 0 0 0 0
|
| 36 |
+
11.5046 -3.4503 58.3011 H 0 0 0 0 0
|
| 37 |
+
7.3596 -3.0084 59.5666 H 0 0 0 0 0
|
| 38 |
+
7.8269 -3.6022 57.3273 H 0 0 0 0 0
|
| 39 |
+
8.3704 -5.8574 58.0407 H 0 0 0 0 0
|
| 40 |
+
10.0689 -5.6725 57.4196 H 0 0 0 0 0
|
| 41 |
+
7.5216 -5.7370 55.7141 H 0 0 0 0 0
|
| 42 |
+
10.4481 -5.5779 54.9041 H 0 0 0 0 0
|
| 43 |
+
8.1470 -3.5344 54.6441 H 0 0 0 0 0
|
| 44 |
+
9.8264 -3.2930 54.0363 H 0 0 0 0 0
|
| 45 |
+
10.6900 -3.3632 56.3161 H 0 0 0 0 0
|
| 46 |
+
9.3650 -2.1190 56.2017 H 0 0 0 0 0
|
| 47 |
+
6.9841 -5.1424 53.1448 H 0 0 0 0 0
|
| 48 |
+
6.6310 -6.0661 50.8271 H 0 0 0 0 0
|
| 49 |
+
10.7099 -7.6007 50.8223 H 0 0 0 0 0
|
| 50 |
+
11.0552 -6.6918 53.1038 H 0 0 0 0 0
|
| 51 |
+
8.4487 -7.7464 55.0376 H 0 0 0 0 0
|
| 52 |
+
6.5354 -6.8620 48.9773 H 0 0 0 0 0
|
| 53 |
+
6.6407 -8.8945 47.2262 H 0 0 0 0 0
|
| 54 |
+
8.0298 -7.9233 46.6177 H 0 0 0 0 0
|
| 55 |
+
5.9106 -6.1049 46.9262 H 0 0 0 0 0
|
| 56 |
+
5.1952 -7.5866 46.1470 H 0 0 0 0 0
|
| 57 |
+
7.7253 -6.3479 45.1124 H 0 0 0 0 0
|
| 58 |
+
6.0647 -5.7026 44.6365 H 0 0 0 0 0
|
| 59 |
+
8.4588 -7.2755 43.6658 H 0 0 0 0 0
|
| 60 |
+
1 2 4 0 0 0
|
| 61 |
+
1 3 4 0 0 0
|
| 62 |
+
2 6 4 0 0 0
|
| 63 |
+
3 4 4 0 0 0
|
| 64 |
+
4 5 4 0 0 0
|
| 65 |
+
5 6 4 0 0 0
|
| 66 |
+
5 7 1 0 0 0
|
| 67 |
+
7 8 1 0 0 0
|
| 68 |
+
7 12 1 0 0 0
|
| 69 |
+
8 9 1 0 0 0
|
| 70 |
+
9 10 1 0 0 0
|
| 71 |
+
9 19 1 0 0 0
|
| 72 |
+
10 11 1 0 0 0
|
| 73 |
+
10 13 1 0 0 0
|
| 74 |
+
11 12 1 0 0 0
|
| 75 |
+
13 14 4 0 0 0
|
| 76 |
+
13 18 4 0 0 0
|
| 77 |
+
14 15 4 0 0 0
|
| 78 |
+
15 16 4 0 0 0
|
| 79 |
+
16 17 4 0 0 0
|
| 80 |
+
16 20 1 0 0 0
|
| 81 |
+
17 18 4 0 0 0
|
| 82 |
+
20 21 2 0 0 0
|
| 83 |
+
20 22 1 0 0 0
|
| 84 |
+
22 23 1 0 0 0
|
| 85 |
+
23 24 1 0 0 0
|
| 86 |
+
24 25 1 0 0 0
|
| 87 |
+
25 26 1 0 0 0
|
| 88 |
+
26 27 2 0 0 0
|
| 89 |
+
26 28 1 0 0 0
|
| 90 |
+
1 29 1 0 0 0
|
| 91 |
+
2 30 1 0 0 0
|
| 92 |
+
3 31 1 0 0 0
|
| 93 |
+
4 32 1 0 0 0
|
| 94 |
+
6 33 1 0 0 0
|
| 95 |
+
7 34 1 0 0 0
|
| 96 |
+
8 35 1 0 0 0
|
| 97 |
+
8 36 1 0 0 0
|
| 98 |
+
9 37 1 0 0 0
|
| 99 |
+
10 38 1 0 0 0
|
| 100 |
+
11 39 1 0 0 0
|
| 101 |
+
11 40 1 0 0 0
|
| 102 |
+
12 41 1 0 0 0
|
| 103 |
+
12 42 1 0 0 0
|
| 104 |
+
14 43 1 0 0 0
|
| 105 |
+
15 44 1 0 0 0
|
| 106 |
+
17 45 1 0 0 0
|
| 107 |
+
18 46 1 0 0 0
|
| 108 |
+
19 47 1 0 0 0
|
| 109 |
+
22 48 1 0 0 0
|
| 110 |
+
23 49 1 0 0 0
|
| 111 |
+
23 50 1 0 0 0
|
| 112 |
+
24 51 1 0 0 0
|
| 113 |
+
24 52 1 0 0 0
|
| 114 |
+
25 53 1 0 0 0
|
| 115 |
+
25 54 1 0 0 0
|
| 116 |
+
28 55 1 0 0 0
|
| 117 |
+
M END
|
| 118 |
+
$$$$
|
1axs/1axs_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1axs/1axs_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1b40/1b40_ligand.mol2
ADDED
|
@@ -0,0 +1,150 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:47 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1b40_ligand
|
| 7 |
+
67 67 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N 6.9560 16.5790 15.1480 N.4 1 LYS 0.2379
|
| 14 |
+
2 CA 6.5760 17.9380 14.6390 C.3 1 LYS 0.0650
|
| 15 |
+
3 C 5.3270 18.4650 15.3500 C.2 1 LYS 0.2268
|
| 16 |
+
4 O 4.4760 17.6870 15.8460 O.2 1 LYS -0.3907
|
| 17 |
+
5 CB 6.3520 17.8970 13.1250 C.3 1 LYS 0.0080
|
| 18 |
+
6 CG 5.4560 16.7990 12.6030 C.3 1 LYS -0.0410
|
| 19 |
+
7 CD 5.2730 16.8330 11.0980 C.3 1 LYS -0.0123
|
| 20 |
+
8 CE 6.4560 16.2780 10.3050 C.3 1 LYS -0.0354
|
| 21 |
+
9 NZ 6.7210 14.8680 10.7620 N.4 1 LYS 0.2185
|
| 22 |
+
10 N 5.2000 19.7800 15.4660 N.am 1 PHE -0.2592
|
| 23 |
+
11 CA 4.0710 20.3970 16.1250 C.3 1 PHE 0.1405
|
| 24 |
+
12 C 2.7630 20.2960 15.3130 C.2 1 PHE 0.2054
|
| 25 |
+
13 O 2.7880 20.6020 14.1150 O.2 1 PHE -0.3942
|
| 26 |
+
14 CB 4.3790 21.8900 16.3530 C.3 1 PHE 0.0214
|
| 27 |
+
15 CG 5.4870 22.1170 17.3760 C.ar 1 PHE -0.0386
|
| 28 |
+
16 CD1 6.8160 21.9900 17.0010 C.ar 1 PHE -0.0601
|
| 29 |
+
17 CD2 5.1730 22.4340 18.6650 C.ar 1 PHE -0.0601
|
| 30 |
+
18 CE1 7.8090 22.2020 17.9270 C.ar 1 PHE -0.0686
|
| 31 |
+
19 CE2 6.1840 22.6350 19.6000 C.ar 1 PHE -0.0686
|
| 32 |
+
20 CZ 7.5210 22.5190 19.2480 C.ar 1 PHE -0.0687
|
| 33 |
+
21 N 1.6540 19.9130 15.9560 N.am 1 LYS -0.2693
|
| 34 |
+
22 CA 0.3810 19.8730 15.2810 C.3 1 LYS 0.0944
|
| 35 |
+
23 C -0.6880 20.6340 16.0880 C.2 1 LYS 0.0601
|
| 36 |
+
24 O -1.7850 20.8460 15.5250 O.co2 1 LYS -0.5666
|
| 37 |
+
25 CB -0.1240 18.4180 15.1220 C.3 1 LYS -0.0177
|
| 38 |
+
26 CG -1.1290 18.3540 13.9710 C.3 1 LYS -0.0446
|
| 39 |
+
27 CD -2.2490 17.3730 14.2250 C.3 1 LYS -0.0125
|
| 40 |
+
28 CE -3.3240 17.3910 13.1230 C.3 1 LYS -0.0354
|
| 41 |
+
29 NZ -2.7190 16.9480 11.8380 N.4 1 LYS 0.2185
|
| 42 |
+
30 O1 -0.4670 21.0262 17.2648 O.co2 1 LYS -0.5666
|
| 43 |
+
31 H1 7.7794 16.2570 14.6638 H 1 LYS 0.2015
|
| 44 |
+
32 H2 6.1976 15.9352 14.9857 H 1 LYS 0.2015
|
| 45 |
+
33 H3 7.1465 16.6315 16.1364 H 1 LYS 0.2015
|
| 46 |
+
34 H4 7.4069 18.6280 14.8477 H 1 LYS 0.1098
|
| 47 |
+
35 H5 7.3351 17.7816 12.6453 H 1 LYS 0.0346
|
| 48 |
+
36 H6 5.9092 18.8588 12.8271 H 1 LYS 0.0346
|
| 49 |
+
37 H7 4.4683 16.9008 13.0763 H 1 LYS 0.0270
|
| 50 |
+
38 H8 5.8965 15.8294 12.8785 H 1 LYS 0.0270
|
| 51 |
+
39 H9 5.1154 17.8784 10.7942 H 1 LYS 0.0317
|
| 52 |
+
40 H10 4.3816 16.2396 10.8464 H 1 LYS 0.0317
|
| 53 |
+
41 H11 7.3461 16.8990 10.4838 H 1 LYS 0.0813
|
| 54 |
+
42 H12 6.2166 16.2808 9.2314 H 1 LYS 0.0813
|
| 55 |
+
43 H13 7.4999 14.4886 10.2468 H 1 LYS 0.1994
|
| 56 |
+
44 H14 5.9027 14.3025 10.5987 H 1 LYS 0.1994
|
| 57 |
+
45 H15 6.9378 14.8690 11.7464 H 1 LYS 0.1994
|
| 58 |
+
46 H16 5.9128 20.3674 15.0828 H 1 PHE 0.1886
|
| 59 |
+
47 H17 3.9209 19.9012 17.0954 H 1 PHE 0.0823
|
| 60 |
+
48 H18 3.4647 22.3867 16.7097 H 1 PHE 0.0474
|
| 61 |
+
49 H19 4.6884 22.3349 15.3958 H 1 PHE 0.0474
|
| 62 |
+
50 H20 7.0706 21.7245 15.9813 H 1 PHE 0.0557
|
| 63 |
+
51 H21 4.1347 22.5295 18.9614 H 1 PHE 0.0557
|
| 64 |
+
52 H22 8.8448 22.1196 17.6180 H 1 PHE 0.0599
|
| 65 |
+
53 H23 5.9222 22.8866 20.6214 H 1 PHE 0.0599
|
| 66 |
+
54 H24 8.3101 22.6699 19.9758 H 1 PHE 0.0559
|
| 67 |
+
55 H25 1.7091 19.6505 16.9194 H 1 LYS 0.1875
|
| 68 |
+
56 H26 0.4920 20.3340 14.2884 H 1 LYS 0.0726
|
| 69 |
+
57 H27 -0.6114 18.0944 16.0535 H 1 LYS 0.0305
|
| 70 |
+
58 H28 0.7267 17.7556 14.9040 H 1 LYS 0.0305
|
| 71 |
+
59 H29 -0.5974 18.0512 13.0568 H 1 LYS 0.0269
|
| 72 |
+
60 H30 -1.5638 19.3543 13.8282 H 1 LYS 0.0269
|
| 73 |
+
61 H31 -2.7254 17.6251 15.1839 H 1 LYS 0.0317
|
| 74 |
+
62 H32 -1.8224 16.3607 14.2824 H 1 LYS 0.0317
|
| 75 |
+
63 H33 -3.7181 18.4118 13.0108 H 1 LYS 0.0813
|
| 76 |
+
64 H34 -4.1430 16.7099 13.3975 H 1 LYS 0.0813
|
| 77 |
+
65 H35 -3.4210 16.9589 11.1147 H 1 LYS 0.1994
|
| 78 |
+
66 H36 -2.3578 16.0127 11.9415 H 1 LYS 0.1994
|
| 79 |
+
67 H37 -1.9684 17.5723 11.5871 H 1 LYS 0.1994
|
| 80 |
+
@<TRIPOS>BOND
|
| 81 |
+
1 2 1 1
|
| 82 |
+
2 2 5 1
|
| 83 |
+
3 3 2 1
|
| 84 |
+
4 3 4 2
|
| 85 |
+
5 5 6 1
|
| 86 |
+
6 6 7 1
|
| 87 |
+
7 7 8 1
|
| 88 |
+
8 8 9 1
|
| 89 |
+
9 11 10 1
|
| 90 |
+
10 11 14 1
|
| 91 |
+
11 12 11 1
|
| 92 |
+
12 12 13 2
|
| 93 |
+
13 14 15 1
|
| 94 |
+
14 15 16 ar
|
| 95 |
+
15 15 17 ar
|
| 96 |
+
16 17 19 ar
|
| 97 |
+
17 19 20 ar
|
| 98 |
+
18 18 20 ar
|
| 99 |
+
19 16 18 ar
|
| 100 |
+
20 10 3 am
|
| 101 |
+
21 21 22 1
|
| 102 |
+
22 22 25 1
|
| 103 |
+
23 22 23 1
|
| 104 |
+
24 23 24 ar
|
| 105 |
+
25 25 26 1
|
| 106 |
+
26 26 27 1
|
| 107 |
+
27 27 28 1
|
| 108 |
+
28 28 29 1
|
| 109 |
+
29 12 21 am
|
| 110 |
+
30 23 30 ar
|
| 111 |
+
31 1 31 1
|
| 112 |
+
32 1 32 1
|
| 113 |
+
33 1 33 1
|
| 114 |
+
34 2 34 1
|
| 115 |
+
35 5 35 1
|
| 116 |
+
36 5 36 1
|
| 117 |
+
37 6 37 1
|
| 118 |
+
38 6 38 1
|
| 119 |
+
39 7 39 1
|
| 120 |
+
40 7 40 1
|
| 121 |
+
41 8 41 1
|
| 122 |
+
42 8 42 1
|
| 123 |
+
43 9 43 1
|
| 124 |
+
44 9 44 1
|
| 125 |
+
45 9 45 1
|
| 126 |
+
46 10 46 1
|
| 127 |
+
47 11 47 1
|
| 128 |
+
48 14 48 1
|
| 129 |
+
49 14 49 1
|
| 130 |
+
50 16 50 1
|
| 131 |
+
51 17 51 1
|
| 132 |
+
52 18 52 1
|
| 133 |
+
53 19 53 1
|
| 134 |
+
54 20 54 1
|
| 135 |
+
55 21 55 1
|
| 136 |
+
56 22 56 1
|
| 137 |
+
57 25 57 1
|
| 138 |
+
58 25 58 1
|
| 139 |
+
59 26 59 1
|
| 140 |
+
60 26 60 1
|
| 141 |
+
61 27 61 1
|
| 142 |
+
62 27 62 1
|
| 143 |
+
63 28 63 1
|
| 144 |
+
64 28 64 1
|
| 145 |
+
65 29 65 1
|
| 146 |
+
66 29 66 1
|
| 147 |
+
67 29 67 1
|
| 148 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 149 |
+
1 LYS 1
|
| 150 |
+
|
1b40/1b40_ligand.sdf
ADDED
|
@@ -0,0 +1,142 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1b40_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
68 68 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
6.9560 16.5790 15.1480 N 0 3 0 0 0
|
| 6 |
+
6.5760 17.9380 14.6390 C 0 0 0 0 0
|
| 7 |
+
5.3270 18.4650 15.3500 C 0 0 0 0 0
|
| 8 |
+
4.4760 17.6870 15.8460 O 0 0 0 0 0
|
| 9 |
+
6.3520 17.8970 13.1250 C 0 0 0 0 0
|
| 10 |
+
5.4560 16.7990 12.6030 C 0 0 0 0 0
|
| 11 |
+
5.2730 16.8330 11.0980 C 0 0 0 0 0
|
| 12 |
+
6.4560 16.2780 10.3050 C 0 0 0 0 0
|
| 13 |
+
6.7210 14.8680 10.7620 N 0 3 0 0 0
|
| 14 |
+
5.2000 19.7800 15.4660 N 0 0 0 0 0
|
| 15 |
+
4.0710 20.3970 16.1250 C 0 0 0 0 0
|
| 16 |
+
2.7630 20.2960 15.3130 C 0 0 0 0 0
|
| 17 |
+
2.7880 20.6020 14.1150 O 0 0 0 0 0
|
| 18 |
+
4.3790 21.8900 16.3530 C 0 0 0 0 0
|
| 19 |
+
5.4870 22.1170 17.3760 C 0 0 0 0 0
|
| 20 |
+
6.8160 21.9900 17.0010 C 0 0 0 0 0
|
| 21 |
+
5.1730 22.4340 18.6650 C 0 0 0 0 0
|
| 22 |
+
7.8090 22.2020 17.9270 C 0 0 0 0 0
|
| 23 |
+
6.1840 22.6350 19.6000 C 0 0 0 0 0
|
| 24 |
+
7.5210 22.5190 19.2480 C 0 0 0 0 0
|
| 25 |
+
1.6540 19.9130 15.9560 N 0 0 0 0 0
|
| 26 |
+
0.3810 19.8730 15.2810 C 0 0 0 0 0
|
| 27 |
+
-0.6880 20.6340 16.0880 C 0 0 0 0 0
|
| 28 |
+
-1.7850 20.8460 15.5250 O 0 0 0 0 0
|
| 29 |
+
-0.1240 18.4180 15.1220 C 0 0 0 0 0
|
| 30 |
+
-1.1290 18.3540 13.9710 C 0 0 0 0 0
|
| 31 |
+
-2.2490 17.3730 14.2250 C 0 0 0 0 0
|
| 32 |
+
-3.3240 17.3910 13.1230 C 0 0 0 0 0
|
| 33 |
+
-2.7190 16.9480 11.8380 N 0 3 0 0 0
|
| 34 |
+
-0.4670 21.0262 17.2648 O 0 0 0 0 0
|
| 35 |
+
7.7892 16.2543 14.6574 H 0 0 0 0 0
|
| 36 |
+
7.1484 16.6334 16.1482 H 0 0 0 0 0
|
| 37 |
+
6.1878 15.9285 14.9832 H 0 0 0 0 0
|
| 38 |
+
7.3983 18.6205 14.8537 H 0 0 0 0 0
|
| 39 |
+
7.3319 17.7225 12.6806 H 0 0 0 0 0
|
| 40 |
+
5.8593 18.8348 12.8683 H 0 0 0 0 0
|
| 41 |
+
4.4738 16.9341 13.0559 H 0 0 0 0 0
|
| 42 |
+
5.9231 15.8470 12.8551 H 0 0 0 0 0
|
| 43 |
+
5.1597 17.8790 10.8132 H 0 0 0 0 0
|
| 44 |
+
4.4111 16.2072 10.8665 H 0 0 0 0 0
|
| 45 |
+
7.3385 16.8951 10.4740 H 0 0 0 0 0
|
| 46 |
+
6.2253 16.2858 9.2397 H 0 0 0 0 0
|
| 47 |
+
7.5093 14.4852 10.2400 H 0 0 0 0 0
|
| 48 |
+
6.9402 14.8703 11.7582 H 0 0 0 0 0
|
| 49 |
+
5.8924 14.2968 10.5963 H 0 0 0 0 0
|
| 50 |
+
5.9271 20.3792 15.0751 H 0 0 0 0 0
|
| 51 |
+
3.9215 19.8617 17.0626 H 0 0 0 0 0
|
| 52 |
+
3.4732 22.3630 16.7324 H 0 0 0 0 0
|
| 53 |
+
4.7107 22.3106 15.4037 H 0 0 0 0 0
|
| 54 |
+
7.0720 21.7230 15.9757 H 0 0 0 0 0
|
| 55 |
+
4.1290 22.5300 18.9631 H 0 0 0 0 0
|
| 56 |
+
8.8505 22.1191 17.6163 H 0 0 0 0 0
|
| 57 |
+
5.9208 22.8880 20.6270 H 0 0 0 0 0
|
| 58 |
+
8.3144 22.6708 19.9798 H 0 0 0 0 0
|
| 59 |
+
1.7102 19.6453 16.9386 H 0 0 0 0 0
|
| 60 |
+
0.5314 20.3321 14.3039 H 0 0 0 0 0
|
| 61 |
+
-0.6060 18.0964 16.0452 H 0 0 0 0 0
|
| 62 |
+
0.7188 17.7609 14.9072 H 0 0 0 0 0
|
| 63 |
+
-0.5945 18.0265 13.0793 H 0 0 0 0 0
|
| 64 |
+
-1.5715 19.3438 13.8591 H 0 0 0 0 0
|
| 65 |
+
-2.7294 17.6522 15.1628 H 0 0 0 0 0
|
| 66 |
+
-1.8158 16.3731 14.2507 H 0 0 0 0 0
|
| 67 |
+
-3.7158 18.4021 13.0122 H 0 0 0 0 0
|
| 68 |
+
-4.1365 16.7172 13.3950 H 0 0 0 0 0
|
| 69 |
+
-3.4302 16.9595 11.1069 H 0 0 0 0 0
|
| 70 |
+
-1.9597 17.5804 11.5852 H 0 0 0 0 0
|
| 71 |
+
-2.3538 16.0015 11.9440 H 0 0 0 0 0
|
| 72 |
+
0.4223 20.7735 17.5234 H 0 0 0 0 0
|
| 73 |
+
2 1 1 0 0 0
|
| 74 |
+
2 5 1 0 0 0
|
| 75 |
+
3 2 1 0 0 0
|
| 76 |
+
3 4 2 0 0 0
|
| 77 |
+
5 6 1 0 0 0
|
| 78 |
+
6 7 1 0 0 0
|
| 79 |
+
7 8 1 0 0 0
|
| 80 |
+
8 9 1 0 0 0
|
| 81 |
+
11 10 1 0 0 0
|
| 82 |
+
11 14 1 0 0 0
|
| 83 |
+
12 11 1 0 0 0
|
| 84 |
+
12 13 2 0 0 0
|
| 85 |
+
14 15 1 0 0 0
|
| 86 |
+
15 16 4 0 0 0
|
| 87 |
+
15 17 4 0 0 0
|
| 88 |
+
17 19 4 0 0 0
|
| 89 |
+
19 20 4 0 0 0
|
| 90 |
+
18 20 4 0 0 0
|
| 91 |
+
16 18 4 0 0 0
|
| 92 |
+
10 3 1 0 0 0
|
| 93 |
+
21 22 1 0 0 0
|
| 94 |
+
22 25 1 0 0 0
|
| 95 |
+
22 23 1 0 0 0
|
| 96 |
+
23 24 2 0 0 0
|
| 97 |
+
25 26 1 0 0 0
|
| 98 |
+
26 27 1 0 0 0
|
| 99 |
+
27 28 1 0 0 0
|
| 100 |
+
28 29 1 0 0 0
|
| 101 |
+
12 21 1 0 0 0
|
| 102 |
+
23 30 1 0 0 0
|
| 103 |
+
1 31 1 0 0 0
|
| 104 |
+
1 32 1 0 0 0
|
| 105 |
+
1 33 1 0 0 0
|
| 106 |
+
2 34 1 0 0 0
|
| 107 |
+
5 35 1 0 0 0
|
| 108 |
+
5 36 1 0 0 0
|
| 109 |
+
6 37 1 0 0 0
|
| 110 |
+
6 38 1 0 0 0
|
| 111 |
+
7 39 1 0 0 0
|
| 112 |
+
7 40 1 0 0 0
|
| 113 |
+
8 41 1 0 0 0
|
| 114 |
+
8 42 1 0 0 0
|
| 115 |
+
9 43 1 0 0 0
|
| 116 |
+
9 44 1 0 0 0
|
| 117 |
+
9 45 1 0 0 0
|
| 118 |
+
10 46 1 0 0 0
|
| 119 |
+
11 47 1 0 0 0
|
| 120 |
+
14 48 1 0 0 0
|
| 121 |
+
14 49 1 0 0 0
|
| 122 |
+
16 50 1 0 0 0
|
| 123 |
+
17 51 1 0 0 0
|
| 124 |
+
18 52 1 0 0 0
|
| 125 |
+
19 53 1 0 0 0
|
| 126 |
+
20 54 1 0 0 0
|
| 127 |
+
21 55 1 0 0 0
|
| 128 |
+
22 56 1 0 0 0
|
| 129 |
+
25 57 1 0 0 0
|
| 130 |
+
25 58 1 0 0 0
|
| 131 |
+
26 59 1 0 0 0
|
| 132 |
+
26 60 1 0 0 0
|
| 133 |
+
27 61 1 0 0 0
|
| 134 |
+
27 62 1 0 0 0
|
| 135 |
+
28 63 1 0 0 0
|
| 136 |
+
28 64 1 0 0 0
|
| 137 |
+
29 65 1 0 0 0
|
| 138 |
+
29 66 1 0 0 0
|
| 139 |
+
29 67 1 0 0 0
|
| 140 |
+
30 68 1 0 0 0
|
| 141 |
+
M END
|
| 142 |
+
$$$$
|
1b40/1b40_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1b40/1b40_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1b6l/1b6l_ligand.mol2
ADDED
|
@@ -0,0 +1,184 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:47 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1b6l_ligand
|
| 7 |
+
83 85 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 6.1160 2.8190 8.8070 C.3 1 PI4 -0.0084
|
| 14 |
+
2 C2 4.2430 3.2310 10.4450 C.2 1 PI4 0.1784
|
| 15 |
+
3 O3 4.1710 4.1370 11.2750 O.2 1 PI4 -0.3969
|
| 16 |
+
4 C4 4.7890 3.4970 9.0560 C.3 1 PI4 0.0398
|
| 17 |
+
5 N5 3.8770 1.9790 10.7050 N.am 1 PI4 -0.2635
|
| 18 |
+
6 C6 3.3110 1.5880 12.0060 C.3 1 PI4 0.1474
|
| 19 |
+
7 C7 3.9670 0.3640 12.6350 C.2 1 PI4 0.2045
|
| 20 |
+
8 O8 3.9310 -0.7320 12.0750 O.2 1 PI4 -0.3943
|
| 21 |
+
9 C9 1.8140 1.3240 11.8550 C.3 1 PI4 0.0773
|
| 22 |
+
10 C10 1.0770 2.5020 11.2770 C.2 1 PI4 0.1780
|
| 23 |
+
11 O11 0.5120 3.3110 12.0060 O.2 1 PI4 -0.3970
|
| 24 |
+
12 N12 1.0980 2.6210 9.9530 N.am 1 PI4 -0.3007
|
| 25 |
+
13 N13 4.5560 0.5590 13.8100 N.am 1 PI4 -0.2774
|
| 26 |
+
14 C14 5.2190 -0.5330 14.5340 C.3 1 PI4 0.0809
|
| 27 |
+
15 C15 6.7350 -0.3200 14.5350 C.3 1 PI4 0.0015
|
| 28 |
+
16 C16 7.2100 0.4410 13.3290 C.ar 1 PI4 -0.0515
|
| 29 |
+
17 C17 7.3330 1.8230 13.3770 C.ar 1 PI4 -0.0687
|
| 30 |
+
18 C18 7.6760 2.5460 12.2630 C.ar 1 PI4 -0.0396
|
| 31 |
+
19 C19 7.4640 -0.2060 12.1200 C.ar 1 PI4 -0.0687
|
| 32 |
+
20 C20 7.8110 0.5160 10.9900 C.ar 1 PI4 -0.0396
|
| 33 |
+
21 C21 7.9150 1.8950 11.0740 C.ar 1 PI4 0.0840
|
| 34 |
+
22 O22 8.2220 2.6510 9.9710 O.3 1 PI4 -0.3223
|
| 35 |
+
23 C23 7.2420 3.5620 9.5120 C.3 1 PI4 0.0710
|
| 36 |
+
24 C24 4.6850 -0.6120 15.9760 C.3 1 PI4 0.1192
|
| 37 |
+
25 O25 5.0950 0.5410 16.7170 O.3 1 PI4 -0.3841
|
| 38 |
+
26 C26 5.1720 -1.8710 16.6730 C.3 1 PI4 -0.0008
|
| 39 |
+
27 N27 4.4230 -3.0340 16.1410 N.4 1 PI4 0.2560
|
| 40 |
+
28 C28 5.1850 -4.2660 16.4870 C.3 1 PI4 0.0685
|
| 41 |
+
29 C29 4.4110 -5.5030 16.0160 C.3 1 PI4 0.0082
|
| 42 |
+
30 C30 2.9920 -5.5790 16.5630 C.3 1 PI4 -0.0410
|
| 43 |
+
31 C31 2.2510 -4.2800 16.2880 C.3 1 PI4 -0.0121
|
| 44 |
+
32 C32 3.0580 -3.0800 16.7610 C.3 1 PI4 -0.0297
|
| 45 |
+
33 C33 6.5680 -4.2310 15.8390 C.2 1 PI4 0.2251
|
| 46 |
+
34 O34 6.7200 -3.7110 14.7320 O.2 1 PI4 -0.3909
|
| 47 |
+
35 C35 8.9620 -4.8510 16.0860 C.3 1 PI4 0.0448
|
| 48 |
+
36 C36 9.4410 -3.4850 15.6080 C.3 1 PI4 -0.0396
|
| 49 |
+
37 C37 9.8500 -5.3020 17.2420 C.3 1 PI4 -0.0396
|
| 50 |
+
38 C38 9.0930 -5.8660 14.9560 C.3 1 PI4 -0.0396
|
| 51 |
+
39 N39 7.5630 -4.7800 16.5410 N.am 1 PI4 -0.2771
|
| 52 |
+
40 H1 6.0710 1.7876 9.1867 H 1 PI4 0.0315
|
| 53 |
+
41 H2 6.3158 2.8032 7.7254 H 1 PI4 0.0315
|
| 54 |
+
42 H3 4.0624 3.1289 8.3167 H 1 PI4 0.0503
|
| 55 |
+
43 H4 4.9204 4.5821 8.9323 H 1 PI4 0.0503
|
| 56 |
+
44 H5 3.9897 1.2831 9.9958 H 1 PI4 0.1884
|
| 57 |
+
45 H6 3.4509 2.4333 12.6958 H 1 PI4 0.0826
|
| 58 |
+
46 H7 1.3940 1.0967 12.8459 H 1 PI4 0.0551
|
| 59 |
+
47 H8 1.6735 0.4591 11.1900 H 1 PI4 0.0551
|
| 60 |
+
48 H9 0.6256 3.3841 9.5120 H 1 PI4 0.1814
|
| 61 |
+
49 H10 1.5862 1.9474 9.3981 H 1 PI4 0.1814
|
| 62 |
+
50 H11 4.5475 1.4745 14.2123 H 1 PI4 0.1857
|
| 63 |
+
51 H12 4.9970 -1.4818 14.0236 H 1 PI4 0.0604
|
| 64 |
+
52 H13 7.2293 -1.3026 14.5493 H 1 PI4 0.0428
|
| 65 |
+
53 H14 7.0116 0.2428 15.4387 H 1 PI4 0.0428
|
| 66 |
+
54 H15 7.1546 2.3405 14.3126 H 1 PI4 0.0530
|
| 67 |
+
55 H16 7.7585 3.6254 12.3187 H 1 PI4 0.0525
|
| 68 |
+
56 H17 7.3890 -1.2860 12.0639 H 1 PI4 0.0530
|
| 69 |
+
57 H18 7.9990 0.0081 10.0510 H 1 PI4 0.0525
|
| 70 |
+
58 H19 6.8306 4.1143 10.3697 H 1 PI4 0.0612
|
| 71 |
+
59 H20 7.7057 4.2693 8.8087 H 1 PI4 0.0612
|
| 72 |
+
60 H21 3.5859 -0.6357 15.9394 H 1 PI4 0.0672
|
| 73 |
+
61 H22 4.7253 0.5021 17.5912 H 1 PI4 0.2101
|
| 74 |
+
62 H23 4.9989 -1.7842 17.7558 H 1 PI4 0.0841
|
| 75 |
+
63 H24 6.2471 -2.0059 16.4832 H 1 PI4 0.0841
|
| 76 |
+
64 H25 4.3348 -2.9568 15.1398 H 1 PI4 0.2056
|
| 77 |
+
65 H26 5.3060 -4.3155 17.5792 H 1 PI4 0.1099
|
| 78 |
+
66 H27 4.9577 -6.4002 16.3417 H 1 PI4 0.0346
|
| 79 |
+
67 H28 4.3596 -5.4836 14.9174 H 1 PI4 0.0346
|
| 80 |
+
68 H29 3.0302 -5.7523 17.6486 H 1 PI4 0.0270
|
| 81 |
+
69 H30 2.4598 -6.4103 16.0775 H 1 PI4 0.0270
|
| 82 |
+
70 H31 1.2873 -4.2966 16.8181 H 1 PI4 0.0317
|
| 83 |
+
71 H32 2.0730 -4.1897 15.2063 H 1 PI4 0.0317
|
| 84 |
+
72 H33 2.5162 -2.1610 16.4929 H 1 PI4 0.0815
|
| 85 |
+
73 H34 3.1673 -3.1355 17.8541 H 1 PI4 0.0815
|
| 86 |
+
74 H35 10.4861 -3.5595 15.2731 H 1 PI4 0.0254
|
| 87 |
+
75 H36 9.3715 -2.7622 16.4343 H 1 PI4 0.0254
|
| 88 |
+
76 H37 8.8112 -3.1476 14.7717 H 1 PI4 0.0254
|
| 89 |
+
77 H38 10.8950 -5.3551 16.9025 H 1 PI4 0.0254
|
| 90 |
+
78 H39 9.5259 -6.2947 17.5877 H 1 PI4 0.0254
|
| 91 |
+
79 H40 9.7694 -4.5813 18.0691 H 1 PI4 0.0254
|
| 92 |
+
80 H41 10.1406 -5.9114 14.6236 H 1 PI4 0.0254
|
| 93 |
+
81 H42 8.4540 -5.5617 14.1139 H 1 PI4 0.0254
|
| 94 |
+
82 H43 8.7790 -6.8572 15.3151 H 1 PI4 0.0254
|
| 95 |
+
83 H44 7.3433 -5.1690 17.4357 H 1 PI4 0.1859
|
| 96 |
+
@<TRIPOS>BOND
|
| 97 |
+
1 1 23 1
|
| 98 |
+
2 1 4 1
|
| 99 |
+
3 4 2 1
|
| 100 |
+
4 2 5 am
|
| 101 |
+
5 2 3 2
|
| 102 |
+
6 5 6 1
|
| 103 |
+
7 6 9 1
|
| 104 |
+
8 6 7 1
|
| 105 |
+
9 7 13 am
|
| 106 |
+
10 7 8 2
|
| 107 |
+
11 13 14 1
|
| 108 |
+
12 14 24 1
|
| 109 |
+
13 14 15 1
|
| 110 |
+
14 15 16 1
|
| 111 |
+
15 16 19 ar
|
| 112 |
+
16 16 17 ar
|
| 113 |
+
17 17 18 ar
|
| 114 |
+
18 18 21 ar
|
| 115 |
+
19 21 22 1
|
| 116 |
+
20 21 20 ar
|
| 117 |
+
21 19 20 ar
|
| 118 |
+
22 23 22 1
|
| 119 |
+
23 24 26 1
|
| 120 |
+
24 24 25 1
|
| 121 |
+
25 26 27 1
|
| 122 |
+
26 27 32 1
|
| 123 |
+
27 27 28 1
|
| 124 |
+
28 28 33 1
|
| 125 |
+
29 28 29 1
|
| 126 |
+
30 29 30 1
|
| 127 |
+
31 30 31 1
|
| 128 |
+
32 32 31 1
|
| 129 |
+
33 33 39 am
|
| 130 |
+
34 33 34 2
|
| 131 |
+
35 39 35 1
|
| 132 |
+
36 35 38 1
|
| 133 |
+
37 35 37 1
|
| 134 |
+
38 35 36 1
|
| 135 |
+
39 9 10 1
|
| 136 |
+
40 10 12 am
|
| 137 |
+
41 10 11 2
|
| 138 |
+
42 1 40 1
|
| 139 |
+
43 1 41 1
|
| 140 |
+
44 4 42 1
|
| 141 |
+
45 4 43 1
|
| 142 |
+
46 5 44 1
|
| 143 |
+
47 6 45 1
|
| 144 |
+
48 9 46 1
|
| 145 |
+
49 9 47 1
|
| 146 |
+
50 12 48 1
|
| 147 |
+
51 12 49 1
|
| 148 |
+
52 13 50 1
|
| 149 |
+
53 14 51 1
|
| 150 |
+
54 15 52 1
|
| 151 |
+
55 15 53 1
|
| 152 |
+
56 17 54 1
|
| 153 |
+
57 18 55 1
|
| 154 |
+
58 19 56 1
|
| 155 |
+
59 20 57 1
|
| 156 |
+
60 23 58 1
|
| 157 |
+
61 23 59 1
|
| 158 |
+
62 24 60 1
|
| 159 |
+
63 25 61 1
|
| 160 |
+
64 26 62 1
|
| 161 |
+
65 26 63 1
|
| 162 |
+
66 27 64 1
|
| 163 |
+
67 28 65 1
|
| 164 |
+
68 29 66 1
|
| 165 |
+
69 29 67 1
|
| 166 |
+
70 30 68 1
|
| 167 |
+
71 30 69 1
|
| 168 |
+
72 31 70 1
|
| 169 |
+
73 31 71 1
|
| 170 |
+
74 32 72 1
|
| 171 |
+
75 32 73 1
|
| 172 |
+
76 36 74 1
|
| 173 |
+
77 36 75 1
|
| 174 |
+
78 36 76 1
|
| 175 |
+
79 37 77 1
|
| 176 |
+
80 37 78 1
|
| 177 |
+
81 37 79 1
|
| 178 |
+
82 38 80 1
|
| 179 |
+
83 38 81 1
|
| 180 |
+
84 38 82 1
|
| 181 |
+
85 39 83 1
|
| 182 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 183 |
+
1 PI4 1
|
| 184 |
+
|
1b6l/1b6l_ligand.sdf
ADDED
|
@@ -0,0 +1,174 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1b6l_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
83 85 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
6.1160 2.8190 8.8070 C 0 0 0 0 0
|
| 6 |
+
4.2430 3.2310 10.4450 C 0 0 0 0 0
|
| 7 |
+
4.1710 4.1370 11.2750 O 0 0 0 0 0
|
| 8 |
+
4.7890 3.4970 9.0560 C 0 0 0 0 0
|
| 9 |
+
3.8770 1.9790 10.7050 N 0 0 0 0 0
|
| 10 |
+
3.3110 1.5880 12.0060 C 0 0 0 0 0
|
| 11 |
+
3.9670 0.3640 12.6350 C 0 0 0 0 0
|
| 12 |
+
3.9310 -0.7320 12.0750 O 0 0 0 0 0
|
| 13 |
+
1.8140 1.3240 11.8550 C 0 0 0 0 0
|
| 14 |
+
1.0770 2.5020 11.2770 C 0 0 0 0 0
|
| 15 |
+
0.5120 3.3110 12.0060 O 0 0 0 0 0
|
| 16 |
+
1.0980 2.6210 9.9530 N 0 0 0 0 0
|
| 17 |
+
4.5560 0.5590 13.8100 N 0 0 0 0 0
|
| 18 |
+
5.2190 -0.5330 14.5340 C 0 0 0 0 0
|
| 19 |
+
6.7350 -0.3200 14.5350 C 0 0 0 0 0
|
| 20 |
+
7.2100 0.4410 13.3290 C 0 0 0 0 0
|
| 21 |
+
7.3330 1.8230 13.3770 C 0 0 0 0 0
|
| 22 |
+
7.6760 2.5460 12.2630 C 0 0 0 0 0
|
| 23 |
+
7.4640 -0.2060 12.1200 C 0 0 0 0 0
|
| 24 |
+
7.8110 0.5160 10.9900 C 0 0 0 0 0
|
| 25 |
+
7.9150 1.8950 11.0740 C 0 0 0 0 0
|
| 26 |
+
8.2220 2.6510 9.9710 O 0 0 0 0 0
|
| 27 |
+
7.2420 3.5620 9.5120 C 0 0 0 0 0
|
| 28 |
+
4.6850 -0.6120 15.9760 C 0 0 0 0 0
|
| 29 |
+
5.0950 0.5410 16.7170 O 0 0 0 0 0
|
| 30 |
+
5.1720 -1.8710 16.6730 C 0 0 0 0 0
|
| 31 |
+
4.4230 -3.0340 16.1410 N 0 3 0 0 0
|
| 32 |
+
5.1850 -4.2660 16.4870 C 0 0 0 0 0
|
| 33 |
+
4.4110 -5.5030 16.0160 C 0 0 0 0 0
|
| 34 |
+
2.9920 -5.5790 16.5630 C 0 0 0 0 0
|
| 35 |
+
2.2510 -4.2800 16.2880 C 0 0 0 0 0
|
| 36 |
+
3.0580 -3.0800 16.7610 C 0 0 0 0 0
|
| 37 |
+
6.5680 -4.2310 15.8390 C 0 0 0 0 0
|
| 38 |
+
6.7200 -3.7110 14.7320 O 0 0 0 0 0
|
| 39 |
+
8.9620 -4.8510 16.0860 C 0 0 0 0 0
|
| 40 |
+
9.4410 -3.4850 15.6080 C 0 0 0 0 0
|
| 41 |
+
9.8500 -5.3020 17.2420 C 0 0 0 0 0
|
| 42 |
+
9.0930 -5.8660 14.9560 C 0 0 0 0 0
|
| 43 |
+
7.5630 -4.7800 16.5410 N 0 0 0 0 0
|
| 44 |
+
6.0693 1.8012 9.1944 H 0 0 0 0 0
|
| 45 |
+
6.3137 2.8156 7.7351 H 0 0 0 0 0
|
| 46 |
+
4.0728 3.1025 8.3352 H 0 0 0 0 0
|
| 47 |
+
4.9404 4.5719 8.9577 H 0 0 0 0 0
|
| 48 |
+
3.9920 1.2692 9.9816 H 0 0 0 0 0
|
| 49 |
+
3.5054 2.4242 12.6776 H 0 0 0 0 0
|
| 50 |
+
1.4058 1.1249 12.8459 H 0 0 0 0 0
|
| 51 |
+
1.6878 0.4815 11.1750 H 0 0 0 0 0
|
| 52 |
+
0.6317 3.4094 9.5043 H 0 0 0 0 0
|
| 53 |
+
1.5804 1.9239 9.3859 H 0 0 0 0 0
|
| 54 |
+
4.5474 1.4928 14.2203 H 0 0 0 0 0
|
| 55 |
+
5.0015 -1.4751 14.0308 H 0 0 0 0 0
|
| 56 |
+
7.2123 -1.2999 14.5239 H 0 0 0 0 0
|
| 57 |
+
6.9926 0.2597 15.4214 H 0 0 0 0 0
|
| 58 |
+
7.1536 2.3434 14.3178 H 0 0 0 0 0
|
| 59 |
+
7.7590 3.6314 12.3190 H 0 0 0 0 0
|
| 60 |
+
7.3886 -1.2919 12.0636 H 0 0 0 0 0
|
| 61 |
+
8.0000 0.0053 10.0458 H 0 0 0 0 0
|
| 62 |
+
6.8315 4.1018 10.3654 H 0 0 0 0 0
|
| 63 |
+
7.7036 4.2562 8.8098 H 0 0 0 0 0
|
| 64 |
+
3.5965 -0.6446 15.9301 H 0 0 0 0 0
|
| 65 |
+
4.7567 0.4808 17.6134 H 0 0 0 0 0
|
| 66 |
+
5.0060 -1.7855 17.7469 H 0 0 0 0 0
|
| 67 |
+
6.2383 -2.0044 16.4904 H 0 0 0 0 0
|
| 68 |
+
4.3153 -2.9603 15.1294 H 0 0 0 0 0
|
| 69 |
+
5.3097 -4.3147 17.5687 H 0 0 0 0 0
|
| 70 |
+
4.9475 -6.3809 16.3760 H 0 0 0 0 0
|
| 71 |
+
4.3401 -5.4501 14.9296 H 0 0 0 0 0
|
| 72 |
+
3.0337 -5.7442 17.6396 H 0 0 0 0 0
|
| 73 |
+
2.4657 -6.3994 16.0751 H 0 0 0 0 0
|
| 74 |
+
1.3033 -4.2978 16.8263 H 0 0 0 0 0
|
| 75 |
+
2.0894 -4.1907 15.2138 H 0 0 0 0 0
|
| 76 |
+
2.5231 -2.1760 16.4700 H 0 0 0 0 0
|
| 77 |
+
3.1791 -3.1578 17.8415 H 0 0 0 0 0
|
| 78 |
+
8.8161 -3.1518 14.7794 H 0 0 0 0 0
|
| 79 |
+
9.3716 -2.7698 16.4276 H 0 0 0 0 0
|
| 80 |
+
10.4766 -3.5601 15.2764 H 0 0 0 0 0
|
| 81 |
+
9.7692 -4.5871 18.0609 H 0 0 0 0 0
|
| 82 |
+
9.5278 -6.2857 17.5836 H 0 0 0 0 0
|
| 83 |
+
10.8851 -5.3543 16.9044 H 0 0 0 0 0
|
| 84 |
+
8.7815 -6.8476 15.3131 H 0 0 0 0 0
|
| 85 |
+
8.4594 -5.5634 14.1223 H 0 0 0 0 0
|
| 86 |
+
10.1314 -5.9101 14.6275 H 0 0 0 0 0
|
| 87 |
+
7.3389 -5.1767 17.4536 H 0 0 0 0 0
|
| 88 |
+
1 23 1 0 0 0
|
| 89 |
+
1 4 1 0 0 0
|
| 90 |
+
4 2 1 0 0 0
|
| 91 |
+
2 5 1 0 0 0
|
| 92 |
+
2 3 2 0 0 0
|
| 93 |
+
5 6 1 0 0 0
|
| 94 |
+
6 9 1 0 0 0
|
| 95 |
+
6 7 1 0 0 0
|
| 96 |
+
7 13 1 0 0 0
|
| 97 |
+
7 8 2 0 0 0
|
| 98 |
+
13 14 1 0 0 0
|
| 99 |
+
14 24 1 0 0 0
|
| 100 |
+
14 15 1 0 0 0
|
| 101 |
+
15 16 1 0 0 0
|
| 102 |
+
16 19 4 0 0 0
|
| 103 |
+
16 17 4 0 0 0
|
| 104 |
+
17 18 4 0 0 0
|
| 105 |
+
18 21 4 0 0 0
|
| 106 |
+
21 22 1 0 0 0
|
| 107 |
+
21 20 4 0 0 0
|
| 108 |
+
19 20 4 0 0 0
|
| 109 |
+
23 22 1 0 0 0
|
| 110 |
+
24 26 1 0 0 0
|
| 111 |
+
24 25 1 0 0 0
|
| 112 |
+
26 27 1 0 0 0
|
| 113 |
+
27 32 1 0 0 0
|
| 114 |
+
27 28 1 0 0 0
|
| 115 |
+
28 33 1 0 0 0
|
| 116 |
+
28 29 1 0 0 0
|
| 117 |
+
29 30 1 0 0 0
|
| 118 |
+
30 31 1 0 0 0
|
| 119 |
+
32 31 1 0 0 0
|
| 120 |
+
33 39 1 0 0 0
|
| 121 |
+
33 34 2 0 0 0
|
| 122 |
+
39 35 1 0 0 0
|
| 123 |
+
35 38 1 0 0 0
|
| 124 |
+
35 37 1 0 0 0
|
| 125 |
+
35 36 1 0 0 0
|
| 126 |
+
9 10 1 0 0 0
|
| 127 |
+
10 12 1 0 0 0
|
| 128 |
+
10 11 2 0 0 0
|
| 129 |
+
1 40 1 0 0 0
|
| 130 |
+
1 41 1 0 0 0
|
| 131 |
+
4 42 1 0 0 0
|
| 132 |
+
4 43 1 0 0 0
|
| 133 |
+
5 44 1 0 0 0
|
| 134 |
+
6 45 1 0 0 0
|
| 135 |
+
9 46 1 0 0 0
|
| 136 |
+
9 47 1 0 0 0
|
| 137 |
+
12 48 1 0 0 0
|
| 138 |
+
12 49 1 0 0 0
|
| 139 |
+
13 50 1 0 0 0
|
| 140 |
+
14 51 1 0 0 0
|
| 141 |
+
15 52 1 0 0 0
|
| 142 |
+
15 53 1 0 0 0
|
| 143 |
+
17 54 1 0 0 0
|
| 144 |
+
18 55 1 0 0 0
|
| 145 |
+
19 56 1 0 0 0
|
| 146 |
+
20 57 1 0 0 0
|
| 147 |
+
23 58 1 0 0 0
|
| 148 |
+
23 59 1 0 0 0
|
| 149 |
+
24 60 1 0 0 0
|
| 150 |
+
25 61 1 0 0 0
|
| 151 |
+
26 62 1 0 0 0
|
| 152 |
+
26 63 1 0 0 0
|
| 153 |
+
27 64 1 0 0 0
|
| 154 |
+
28 65 1 0 0 0
|
| 155 |
+
29 66 1 0 0 0
|
| 156 |
+
29 67 1 0 0 0
|
| 157 |
+
30 68 1 0 0 0
|
| 158 |
+
30 69 1 0 0 0
|
| 159 |
+
31 70 1 0 0 0
|
| 160 |
+
31 71 1 0 0 0
|
| 161 |
+
32 72 1 0 0 0
|
| 162 |
+
32 73 1 0 0 0
|
| 163 |
+
36 74 1 0 0 0
|
| 164 |
+
36 75 1 0 0 0
|
| 165 |
+
36 76 1 0 0 0
|
| 166 |
+
37 77 1 0 0 0
|
| 167 |
+
37 78 1 0 0 0
|
| 168 |
+
37 79 1 0 0 0
|
| 169 |
+
38 80 1 0 0 0
|
| 170 |
+
38 81 1 0 0 0
|
| 171 |
+
38 82 1 0 0 0
|
| 172 |
+
39 83 1 0 0 0
|
| 173 |
+
M END
|
| 174 |
+
$$$$
|
1b6l/1b6l_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1b6l/1b6l_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1b8o/1b8o_ligand.mol2
ADDED
|
@@ -0,0 +1,86 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:47 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1b8o_ligand
|
| 7 |
+
34 36 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 O5' 21.7480 90.5640 76.5980 O.3 1 IMH -0.3894
|
| 14 |
+
2 C5' 21.5380 89.1540 76.4120 C.3 1 IMH 0.0894
|
| 15 |
+
3 C4' 20.2210 88.7130 75.6980 C.3 1 IMH 0.0313
|
| 16 |
+
4 N4' 20.0680 89.7020 74.6260 N.4 1 IMH 0.2435
|
| 17 |
+
5 C3' 20.1890 87.3530 74.9510 C.3 1 IMH 0.1317
|
| 18 |
+
6 O3' 18.8590 86.7640 74.8620 O.3 1 IMH -0.3832
|
| 19 |
+
7 C2' 20.7010 87.6800 73.4910 C.3 1 IMH 0.1327
|
| 20 |
+
8 O2' 19.8950 87.0710 72.4580 O.3 1 IMH -0.3821
|
| 21 |
+
9 C1' 20.6180 89.2150 73.3680 C.3 1 IMH 0.0244
|
| 22 |
+
10 C9 22.0500 89.9520 73.1120 C.2 1 IMH 0.0057
|
| 23 |
+
11 C8 22.2840 91.2710 73.2430 C.2 1 IMH 0.0223
|
| 24 |
+
12 N7 23.6620 91.5480 72.9460 N.pl3 1 IMH -0.2895
|
| 25 |
+
13 C5 24.2050 90.2850 72.6460 C.2 1 IMH 0.1348
|
| 26 |
+
14 C6 25.6000 90.0060 72.2640 C.2 1 IMH 0.2413
|
| 27 |
+
15 O6 26.5520 90.7960 72.2070 O.2 1 IMH -0.4013
|
| 28 |
+
16 N1 25.7420 88.6250 72.0150 N.am 1 IMH -0.2067
|
| 29 |
+
17 C2 24.7180 87.6480 72.1050 C.2 1 IMH 0.1146
|
| 30 |
+
18 N3 23.4910 87.9970 72.4590 N.2 1 IMH -0.3199
|
| 31 |
+
19 C4 23.2780 89.3130 72.7160 C.2 1 IMH 0.0184
|
| 32 |
+
20 H1 21.0427 90.9213 77.1248 H 1 IMH 0.2097
|
| 33 |
+
21 H2 21.5473 88.6847 77.4068 H 1 IMH 0.0614
|
| 34 |
+
22 H3 22.3802 88.7703 75.8176 H 1 IMH 0.0614
|
| 35 |
+
23 H4 19.3912 88.7466 76.4193 H 1 IMH 0.0900
|
| 36 |
+
24 H5 20.5502 90.5473 74.8889 H 1 IMH 0.2029
|
| 37 |
+
25 H6 19.0876 89.8997 74.5001 H 1 IMH 0.2029
|
| 38 |
+
26 H7 20.8625 86.6402 75.4492 H 1 IMH 0.0680
|
| 39 |
+
27 H8 18.5433 86.5642 75.7354 H 1 IMH 0.2102
|
| 40 |
+
28 H9 21.7412 87.3405 73.3778 H 1 IMH 0.0693
|
| 41 |
+
29 H10 18.9921 87.3492 72.5571 H 1 IMH 0.2103
|
| 42 |
+
30 H11 19.9426 89.4684 72.5375 H 1 IMH 0.0961
|
| 43 |
+
31 H12 21.5421 92.0146 73.5303 H 1 IMH 0.0779
|
| 44 |
+
32 H13 24.1413 92.4597 72.9514 H 1 IMH 0.2273
|
| 45 |
+
33 H14 26.6513 88.3043 71.7498 H 1 IMH 0.2519
|
| 46 |
+
34 H15 24.9420 86.6059 71.8819 H 1 IMH 0.1426
|
| 47 |
+
@<TRIPOS>BOND
|
| 48 |
+
1 2 1 1
|
| 49 |
+
2 2 3 1
|
| 50 |
+
3 3 5 1
|
| 51 |
+
4 3 4 1
|
| 52 |
+
5 4 9 1
|
| 53 |
+
6 9 10 1
|
| 54 |
+
7 9 7 1
|
| 55 |
+
8 7 8 1
|
| 56 |
+
9 7 5 1
|
| 57 |
+
10 5 6 1
|
| 58 |
+
11 10 19 1
|
| 59 |
+
12 10 11 2
|
| 60 |
+
13 11 12 1
|
| 61 |
+
14 12 13 1
|
| 62 |
+
15 13 19 2
|
| 63 |
+
16 13 14 1
|
| 64 |
+
17 14 16 am
|
| 65 |
+
18 14 15 2
|
| 66 |
+
19 16 17 am
|
| 67 |
+
20 17 18 2
|
| 68 |
+
21 18 19 1
|
| 69 |
+
22 1 20 1
|
| 70 |
+
23 2 21 1
|
| 71 |
+
24 2 22 1
|
| 72 |
+
25 3 23 1
|
| 73 |
+
26 4 24 1
|
| 74 |
+
27 4 25 1
|
| 75 |
+
28 5 26 1
|
| 76 |
+
29 6 27 1
|
| 77 |
+
30 7 28 1
|
| 78 |
+
31 8 29 1
|
| 79 |
+
32 9 30 1
|
| 80 |
+
33 11 31 1
|
| 81 |
+
34 12 32 1
|
| 82 |
+
35 16 33 1
|
| 83 |
+
36 17 34 1
|
| 84 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 85 |
+
1 IMH 1
|
| 86 |
+
|
1b8o/1b8o_ligand.sdf
ADDED
|
@@ -0,0 +1,74 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1b8o_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
33 35 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
21.7480 90.5640 76.5980 O 0 0 0 0 0
|
| 6 |
+
21.5380 89.1540 76.4120 C 0 0 0 0 0
|
| 7 |
+
20.2210 88.7130 75.6980 C 0 0 0 0 0
|
| 8 |
+
20.0680 89.7020 74.6260 N 0 3 0 0 0
|
| 9 |
+
20.1890 87.3530 74.9510 C 0 0 0 0 0
|
| 10 |
+
18.8590 86.7640 74.8620 O 0 0 0 0 0
|
| 11 |
+
20.7010 87.6800 73.4910 C 0 0 0 0 0
|
| 12 |
+
19.8950 87.0710 72.4580 O 0 0 0 0 0
|
| 13 |
+
20.6180 89.2150 73.3680 C 0 0 0 0 0
|
| 14 |
+
22.0500 89.9520 73.1120 C 0 0 0 0 0
|
| 15 |
+
22.2840 91.2710 73.2430 C 0 0 0 0 0
|
| 16 |
+
23.6620 91.5480 72.9460 N 0 0 0 0 0
|
| 17 |
+
24.2050 90.2850 72.6460 C 0 0 0 0 0
|
| 18 |
+
25.6000 90.0060 72.2640 C 0 0 0 0 0
|
| 19 |
+
26.5520 90.7960 72.2070 O 0 0 0 0 0
|
| 20 |
+
25.7420 88.6250 72.0150 N 0 0 0 0 0
|
| 21 |
+
24.7180 87.6480 72.1050 C 0 0 0 0 0
|
| 22 |
+
23.4910 87.9970 72.4590 N 0 0 0 0 0
|
| 23 |
+
23.2780 89.3130 72.7160 C 0 0 0 0 0
|
| 24 |
+
22.5859 90.7054 77.0447 H 0 0 0 0 0
|
| 25 |
+
21.4863 88.7290 77.4144 H 0 0 0 0 0
|
| 26 |
+
22.3497 88.8177 75.7669 H 0 0 0 0 0
|
| 27 |
+
19.4719 88.6291 76.4854 H 0 0 0 0 0
|
| 28 |
+
20.5713 90.5481 74.8927 H 0 0 0 0 0
|
| 29 |
+
19.0732 89.8847 74.4945 H 0 0 0 0 0
|
| 30 |
+
20.7973 86.6263 75.4894 H 0 0 0 0 0
|
| 31 |
+
18.5400 86.5621 75.7446 H 0 0 0 0 0
|
| 32 |
+
21.7075 87.2850 73.3527 H 0 0 0 0 0
|
| 33 |
+
19.9469 86.1155 72.5348 H 0 0 0 0 0
|
| 34 |
+
20.0042 89.4465 72.4975 H 0 0 0 0 0
|
| 35 |
+
21.5414 92.0153 73.5305 H 0 0 0 0 0
|
| 36 |
+
26.6695 88.2978 71.7444 H 0 0 0 0 0
|
| 37 |
+
24.9422 86.6049 71.8817 H 0 0 0 0 0
|
| 38 |
+
2 1 1 0 0 0
|
| 39 |
+
2 3 1 0 0 0
|
| 40 |
+
3 5 1 0 0 0
|
| 41 |
+
3 4 1 0 0 0
|
| 42 |
+
4 9 1 0 0 0
|
| 43 |
+
9 10 1 0 0 0
|
| 44 |
+
9 7 1 0 0 0
|
| 45 |
+
7 8 1 0 0 0
|
| 46 |
+
7 5 1 0 0 0
|
| 47 |
+
5 6 1 0 0 0
|
| 48 |
+
10 19 4 0 0 0
|
| 49 |
+
10 11 4 0 0 0
|
| 50 |
+
11 12 4 0 0 0
|
| 51 |
+
12 13 4 0 0 0
|
| 52 |
+
13 19 4 0 0 0
|
| 53 |
+
13 14 1 0 0 0
|
| 54 |
+
14 16 1 0 0 0
|
| 55 |
+
14 15 2 0 0 0
|
| 56 |
+
16 17 1 0 0 0
|
| 57 |
+
17 18 2 0 0 0
|
| 58 |
+
18 19 1 0 0 0
|
| 59 |
+
1 20 1 0 0 0
|
| 60 |
+
2 21 1 0 0 0
|
| 61 |
+
2 22 1 0 0 0
|
| 62 |
+
3 23 1 0 0 0
|
| 63 |
+
4 24 1 0 0 0
|
| 64 |
+
4 25 1 0 0 0
|
| 65 |
+
5 26 1 0 0 0
|
| 66 |
+
6 27 1 0 0 0
|
| 67 |
+
7 28 1 0 0 0
|
| 68 |
+
8 29 1 0 0 0
|
| 69 |
+
9 30 1 0 0 0
|
| 70 |
+
11 31 1 0 0 0
|
| 71 |
+
16 32 1 0 0 0
|
| 72 |
+
17 33 1 0 0 0
|
| 73 |
+
M END
|
| 74 |
+
$$$$
|
1b8o/1b8o_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1b8o/1b8o_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1c4u/1c4u_ligand.mol2
ADDED
|
@@ -0,0 +1,151 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:47 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1c4u_ligand
|
| 7 |
+
66 69 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C27 21.9140 -15.0870 25.5810 C.ar 1 IH1 0.0131
|
| 14 |
+
2 C28 21.0480 -14.3190 26.2120 C.ar 1 IH1 -0.0503
|
| 15 |
+
3 C29 19.8910 -14.9510 26.5140 C.ar 1 IH1 -0.0340
|
| 16 |
+
4 C24 19.6460 -16.2650 26.1410 C.ar 1 IH1 0.0911
|
| 17 |
+
5 C25 20.5030 -16.9760 25.4410 C.ar 1 IH1 -0.0340
|
| 18 |
+
6 C26 21.6750 -16.3910 25.1330 C.ar 1 IH1 -0.0503
|
| 19 |
+
7 S 18.1600 -17.1020 26.4320 S.o2 1 IH1 0.0003
|
| 20 |
+
8 O1 17.2280 -16.0250 26.7360 O.2 1 IH1 -0.1689
|
| 21 |
+
9 O2 18.4440 -17.9820 27.5840 O.2 1 IH1 -0.1689
|
| 22 |
+
10 C23 17.6480 -17.9860 25.0220 C.3 1 IH1 0.0955
|
| 23 |
+
11 C22 17.0590 -17.1230 23.8100 C.3 1 IH1 0.0796
|
| 24 |
+
12 C13 18.4770 -13.0140 21.7470 C.3 1 IH1 0.1760
|
| 25 |
+
13 C14 19.7290 -12.8770 21.1120 C.2 1 IH1 -0.0506
|
| 26 |
+
14 C15 20.6890 -13.7440 20.8150 C.2 1 IH1 -0.0694
|
| 27 |
+
15 C16 20.4550 -15.1580 21.2980 C.3 1 IH1 0.0780
|
| 28 |
+
16 C19 19.0290 -16.4530 22.6890 C.2 1 IH1 0.3166
|
| 29 |
+
17 C21 17.5700 -14.8640 23.0450 C.2 1 IH1 0.3189
|
| 30 |
+
18 N17 19.2900 -15.2970 21.9610 N.am 1 IH1 -0.1349
|
| 31 |
+
19 N18 18.5340 -14.2870 22.4350 N.am 1 IH1 -0.1153
|
| 32 |
+
20 O21 16.5860 -14.3920 23.3750 O.2 1 IH1 -0.3902
|
| 33 |
+
21 O19 19.7750 -17.4080 22.5830 O.2 1 IH1 -0.3903
|
| 34 |
+
22 N20 17.8950 -16.2050 23.2180 N.am 1 IH1 -0.1517
|
| 35 |
+
23 C12 17.1880 -12.6810 20.7050 C.2 1 IH1 0.2121
|
| 36 |
+
24 O12 17.3750 -12.1980 19.5280 O.2 1 IH1 -0.3920
|
| 37 |
+
25 C1 14.8760 -12.1880 20.4480 C.3 1 IH1 0.0339
|
| 38 |
+
26 C2 13.6350 -12.0180 21.1120 C.3 1 IH1 -0.0208
|
| 39 |
+
27 C3 13.1260 -10.6710 21.5830 C.3 1 IH1 -0.0484
|
| 40 |
+
28 C4 11.9440 -10.7790 22.3690 C.3 1 IH1 -0.0472
|
| 41 |
+
29 C5 12.2410 -11.6020 23.7210 C.3 1 IH1 0.0307
|
| 42 |
+
30 C6 12.5930 -12.9820 23.0890 C.3 1 IH1 -0.0472
|
| 43 |
+
31 N9 15.8230 -12.4690 20.9900 N.am 1 IH1 -0.2834
|
| 44 |
+
32 C7 13.5510 -13.1730 22.1480 C.3 1 IH1 -0.0484
|
| 45 |
+
33 C8 10.9750 -11.8100 24.2710 C.cat 1 IH1 0.2075
|
| 46 |
+
34 N11 10.3730 -12.9340 24.2100 N.pl3 1 IH1 -0.2760
|
| 47 |
+
35 N10 10.4990 -10.8270 24.9970 N.pl3 1 IH1 -0.2760
|
| 48 |
+
36 BR 23.4420 -14.3210 25.1250 Br 1 IH1 -0.0498
|
| 49 |
+
37 H1 21.2439 -13.2831 26.4640 H 1 IH1 0.0645
|
| 50 |
+
38 H2 19.1291 -14.4128 27.0662 H 1 IH1 0.0643
|
| 51 |
+
39 H3 20.2753 -17.9880 25.1263 H 1 IH1 0.0643
|
| 52 |
+
40 H4 22.4197 -16.9197 24.5491 H 1 IH1 0.0645
|
| 53 |
+
41 H5 16.8678 -18.6944 25.3373 H 1 IH1 0.0528
|
| 54 |
+
42 H6 18.5177 -18.5430 24.6433 H 1 IH1 0.0528
|
| 55 |
+
43 H7 16.1846 -16.5747 24.1905 H 1 IH1 0.0588
|
| 56 |
+
44 H8 16.7383 -17.8281 23.0289 H 1 IH1 0.0588
|
| 57 |
+
45 H9 18.4132 -12.2444 22.5304 H 1 IH1 0.0944
|
| 58 |
+
46 H10 19.9524 -11.8566 20.8041 H 1 IH1 0.0494
|
| 59 |
+
47 H11 21.5825 -13.4574 20.2623 H 1 IH1 0.0483
|
| 60 |
+
48 H12 21.2781 -15.4404 21.9708 H 1 IH1 0.0671
|
| 61 |
+
49 H13 20.4462 -15.8300 20.4272 H 1 IH1 0.0671
|
| 62 |
+
50 H14 14.7128 -12.9719 19.6937 H 1 IH1 0.0523
|
| 63 |
+
51 H15 15.0853 -11.2326 19.9446 H 1 IH1 0.0523
|
| 64 |
+
52 H16 12.8949 -12.2757 20.3401 H 1 IH1 0.0320
|
| 65 |
+
53 H17 12.9084 -10.0486 20.7025 H 1 IH1 0.0269
|
| 66 |
+
54 H18 13.9089 -10.1899 22.1877 H 1 IH1 0.0269
|
| 67 |
+
55 H19 11.1698 -11.3025 21.7889 H 1 IH1 0.0265
|
| 68 |
+
56 H20 11.5886 -9.7711 22.6292 H 1 IH1 0.0265
|
| 69 |
+
57 H21 12.9877 -11.1696 24.4032 H 1 IH1 0.0318
|
| 70 |
+
58 H22 11.6587 -13.3482 22.6386 H 1 IH1 0.0265
|
| 71 |
+
59 H23 12.8727 -13.6309 23.9320 H 1 IH1 0.0265
|
| 72 |
+
60 H24 15.6416 -12.6102 21.9632 H 1 IH1 0.1852
|
| 73 |
+
61 H25 14.5241 -13.2600 22.6534 H 1 IH1 0.0269
|
| 74 |
+
62 H26 13.3316 -14.1078 21.6114 H 1 IH1 0.0269
|
| 75 |
+
63 H27 9.4388 -13.0414 24.6304 H 1 IH1 0.3178
|
| 76 |
+
64 H28 10.8214 -13.7336 23.7404 H 1 IH1 0.3178
|
| 77 |
+
65 H29 9.5700 -10.9122 25.4336 H 1 IH1 0.3178
|
| 78 |
+
66 H30 11.0542 -9.9698 25.1306 H 1 IH1 0.3178
|
| 79 |
+
@<TRIPOS>BOND
|
| 80 |
+
1 1 36 1
|
| 81 |
+
2 1 6 ar
|
| 82 |
+
3 1 2 ar
|
| 83 |
+
4 2 3 ar
|
| 84 |
+
5 3 4 ar
|
| 85 |
+
6 4 7 1
|
| 86 |
+
7 4 5 ar
|
| 87 |
+
8 5 6 ar
|
| 88 |
+
9 7 10 1
|
| 89 |
+
10 7 9 2
|
| 90 |
+
11 7 8 2
|
| 91 |
+
12 10 11 1
|
| 92 |
+
13 11 22 1
|
| 93 |
+
14 22 16 am
|
| 94 |
+
15 22 17 am
|
| 95 |
+
16 17 19 am
|
| 96 |
+
17 17 20 2
|
| 97 |
+
18 19 18 1
|
| 98 |
+
19 19 12 1
|
| 99 |
+
20 12 23 1
|
| 100 |
+
21 12 13 1
|
| 101 |
+
22 13 14 2
|
| 102 |
+
23 14 15 1
|
| 103 |
+
24 18 15 1
|
| 104 |
+
25 18 16 am
|
| 105 |
+
26 16 21 2
|
| 106 |
+
27 23 31 am
|
| 107 |
+
28 23 24 2
|
| 108 |
+
29 31 25 1
|
| 109 |
+
30 25 26 1
|
| 110 |
+
31 26 32 1
|
| 111 |
+
32 26 27 1
|
| 112 |
+
33 27 28 1
|
| 113 |
+
34 28 29 1
|
| 114 |
+
35 29 33 1
|
| 115 |
+
36 29 30 1
|
| 116 |
+
37 30 32 1
|
| 117 |
+
38 33 35 ar
|
| 118 |
+
39 33 34 ar
|
| 119 |
+
40 2 37 1
|
| 120 |
+
41 3 38 1
|
| 121 |
+
42 5 39 1
|
| 122 |
+
43 6 40 1
|
| 123 |
+
44 10 41 1
|
| 124 |
+
45 10 42 1
|
| 125 |
+
46 11 43 1
|
| 126 |
+
47 11 44 1
|
| 127 |
+
48 12 45 1
|
| 128 |
+
49 13 46 1
|
| 129 |
+
50 14 47 1
|
| 130 |
+
51 15 48 1
|
| 131 |
+
52 15 49 1
|
| 132 |
+
53 25 50 1
|
| 133 |
+
54 25 51 1
|
| 134 |
+
55 26 52 1
|
| 135 |
+
56 27 53 1
|
| 136 |
+
57 27 54 1
|
| 137 |
+
58 28 55 1
|
| 138 |
+
59 28 56 1
|
| 139 |
+
60 29 57 1
|
| 140 |
+
61 30 58 1
|
| 141 |
+
62 30 59 1
|
| 142 |
+
63 31 60 1
|
| 143 |
+
64 32 61 1
|
| 144 |
+
65 32 62 1
|
| 145 |
+
66 34 63 1
|
| 146 |
+
67 34 64 1
|
| 147 |
+
68 35 65 1
|
| 148 |
+
69 35 66 1
|
| 149 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 150 |
+
1 IH1 1
|
| 151 |
+
|
1c4u/1c4u_ligand.sdf
ADDED
|
@@ -0,0 +1,139 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1c4u_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
65 68 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
21.9140 -15.0870 25.5810 C 0 0 0 0 0
|
| 6 |
+
21.0480 -14.3190 26.2120 C 0 0 0 0 0
|
| 7 |
+
19.8910 -14.9510 26.5140 C 0 0 0 0 0
|
| 8 |
+
19.6460 -16.2650 26.1410 C 0 0 0 0 0
|
| 9 |
+
20.5030 -16.9760 25.4410 C 0 0 0 0 0
|
| 10 |
+
21.6750 -16.3910 25.1330 C 0 0 0 0 0
|
| 11 |
+
18.1600 -17.1020 26.4320 S 0 0 0 0 0
|
| 12 |
+
17.2280 -16.0250 26.7360 O 0 0 0 0 0
|
| 13 |
+
18.4440 -17.9820 27.5840 O 0 0 0 0 0
|
| 14 |
+
17.6480 -17.9860 25.0220 C 0 0 0 0 0
|
| 15 |
+
17.0590 -17.1230 23.8100 C 0 0 0 0 0
|
| 16 |
+
18.4770 -13.0140 21.7470 C 0 0 0 0 0
|
| 17 |
+
19.7290 -12.8770 21.1120 C 0 0 0 0 0
|
| 18 |
+
20.6890 -13.7440 20.8150 C 0 0 0 0 0
|
| 19 |
+
20.4550 -15.1580 21.2980 C 0 0 0 0 0
|
| 20 |
+
19.0290 -16.4530 22.6890 C 0 0 0 0 0
|
| 21 |
+
17.5700 -14.8640 23.0450 C 0 0 0 0 0
|
| 22 |
+
19.2900 -15.2970 21.9610 N 0 0 0 0 0
|
| 23 |
+
18.5340 -14.2870 22.4350 N 0 0 0 0 0
|
| 24 |
+
16.5860 -14.3920 23.3750 O 0 0 0 0 0
|
| 25 |
+
19.7750 -17.4080 22.5830 O 0 0 0 0 0
|
| 26 |
+
17.8950 -16.2050 23.2180 N 0 0 0 0 0
|
| 27 |
+
17.1880 -12.6810 20.7050 C 0 0 0 0 0
|
| 28 |
+
17.3750 -12.1980 19.5280 O 0 0 0 0 0
|
| 29 |
+
14.8760 -12.1880 20.4480 C 0 0 0 0 0
|
| 30 |
+
13.6350 -12.0180 21.1120 C 0 0 0 0 0
|
| 31 |
+
13.1260 -10.6710 21.5830 C 0 0 0 0 0
|
| 32 |
+
11.9440 -10.7790 22.3690 C 0 0 0 0 0
|
| 33 |
+
12.2410 -11.6020 23.7210 C 0 0 0 0 0
|
| 34 |
+
12.5930 -12.9820 23.0890 C 0 0 0 0 0
|
| 35 |
+
15.8230 -12.4690 20.9900 N 0 0 0 0 0
|
| 36 |
+
13.5510 -13.1730 22.1480 C 0 0 0 0 0
|
| 37 |
+
10.9750 -11.8100 24.2710 C 0 0 0 0 0
|
| 38 |
+
10.3730 -12.9340 24.2100 N 0 0 0 0 0
|
| 39 |
+
10.4990 -10.8270 24.9970 N 0 0 0 0 0
|
| 40 |
+
23.4420 -14.3210 25.1250 Br 0 0 0 0 0
|
| 41 |
+
21.2450 -13.2773 26.4654 H 0 0 0 0 0
|
| 42 |
+
19.1249 -14.4098 27.0693 H 0 0 0 0 0
|
| 43 |
+
20.2741 -17.9936 25.1245 H 0 0 0 0 0
|
| 44 |
+
22.4238 -16.9226 24.5458 H 0 0 0 0 0
|
| 45 |
+
16.8365 -18.6348 25.3518 H 0 0 0 0 0
|
| 46 |
+
18.5401 -18.4785 24.6351 H 0 0 0 0 0
|
| 47 |
+
16.2399 -16.5425 24.2344 H 0 0 0 0 0
|
| 48 |
+
16.8145 -17.8431 23.0291 H 0 0 0 0 0
|
| 49 |
+
18.2655 -12.2621 22.5073 H 0 0 0 0 0
|
| 50 |
+
19.9526 -11.8557 20.8038 H 0 0 0 0 0
|
| 51 |
+
21.5833 -13.4571 20.2618 H 0 0 0 0 0
|
| 52 |
+
21.2623 -15.4144 21.9840 H 0 0 0 0 0
|
| 53 |
+
20.4214 -15.8082 20.4238 H 0 0 0 0 0
|
| 54 |
+
14.6966 -13.0436 19.7970 H 0 0 0 0 0
|
| 55 |
+
15.0934 -11.1912 20.0642 H 0 0 0 0 0
|
| 56 |
+
12.8835 -12.0580 20.3235 H 0 0 0 0 0
|
| 57 |
+
12.8905 -10.0738 20.7021 H 0 0 0 0 0
|
| 58 |
+
13.9003 -10.2164 22.2010 H 0 0 0 0 0
|
| 59 |
+
11.1822 -11.3051 21.7936 H 0 0 0 0 0
|
| 60 |
+
11.5997 -9.7786 22.6311 H 0 0 0 0 0
|
| 61 |
+
12.9546 -11.1702 24.4228 H 0 0 0 0 0
|
| 62 |
+
11.6794 -13.2362 22.5516 H 0 0 0 0 0
|
| 63 |
+
12.9830 -13.5397 23.9404 H 0 0 0 0 0
|
| 64 |
+
15.6380 -12.6130 21.9827 H 0 0 0 0 0
|
| 65 |
+
14.5110 -13.2250 22.6615 H 0 0 0 0 0
|
| 66 |
+
13.3019 -14.0847 21.6050 H 0 0 0 0 0
|
| 67 |
+
10.8171 -13.7258 23.7450 H 0 0 0 0 0
|
| 68 |
+
9.6351 -10.9542 25.5241 H 0 0 0 0 0
|
| 69 |
+
10.9927 -9.9353 25.0346 H 0 0 0 0 0
|
| 70 |
+
1 36 1 0 0 0
|
| 71 |
+
1 6 4 0 0 0
|
| 72 |
+
1 2 4 0 0 0
|
| 73 |
+
2 3 4 0 0 0
|
| 74 |
+
3 4 4 0 0 0
|
| 75 |
+
4 7 1 0 0 0
|
| 76 |
+
4 5 4 0 0 0
|
| 77 |
+
5 6 4 0 0 0
|
| 78 |
+
7 10 1 0 0 0
|
| 79 |
+
7 9 2 0 0 0
|
| 80 |
+
7 8 2 0 0 0
|
| 81 |
+
10 11 1 0 0 0
|
| 82 |
+
11 22 1 0 0 0
|
| 83 |
+
22 16 1 0 0 0
|
| 84 |
+
22 17 1 0 0 0
|
| 85 |
+
17 19 1 0 0 0
|
| 86 |
+
17 20 2 0 0 0
|
| 87 |
+
19 18 1 0 0 0
|
| 88 |
+
19 12 1 0 0 0
|
| 89 |
+
12 23 1 0 0 0
|
| 90 |
+
12 13 1 0 0 0
|
| 91 |
+
13 14 2 0 0 0
|
| 92 |
+
14 15 1 0 0 0
|
| 93 |
+
18 15 1 0 0 0
|
| 94 |
+
18 16 1 0 0 0
|
| 95 |
+
16 21 2 0 0 0
|
| 96 |
+
23 31 1 0 0 0
|
| 97 |
+
23 24 2 0 0 0
|
| 98 |
+
31 25 1 0 0 0
|
| 99 |
+
25 26 1 0 0 0
|
| 100 |
+
26 32 1 0 0 0
|
| 101 |
+
26 27 1 0 0 0
|
| 102 |
+
27 28 1 0 0 0
|
| 103 |
+
28 29 1 0 0 0
|
| 104 |
+
29 33 1 0 0 0
|
| 105 |
+
29 30 1 0 0 0
|
| 106 |
+
30 32 1 0 0 0
|
| 107 |
+
33 35 1 0 0 0
|
| 108 |
+
33 34 2 0 0 0
|
| 109 |
+
2 37 1 0 0 0
|
| 110 |
+
3 38 1 0 0 0
|
| 111 |
+
5 39 1 0 0 0
|
| 112 |
+
6 40 1 0 0 0
|
| 113 |
+
10 41 1 0 0 0
|
| 114 |
+
10 42 1 0 0 0
|
| 115 |
+
11 43 1 0 0 0
|
| 116 |
+
11 44 1 0 0 0
|
| 117 |
+
12 45 1 0 0 0
|
| 118 |
+
13 46 1 0 0 0
|
| 119 |
+
14 47 1 0 0 0
|
| 120 |
+
15 48 1 0 0 0
|
| 121 |
+
15 49 1 0 0 0
|
| 122 |
+
25 50 1 0 0 0
|
| 123 |
+
25 51 1 0 0 0
|
| 124 |
+
26 52 1 0 0 0
|
| 125 |
+
27 53 1 0 0 0
|
| 126 |
+
27 54 1 0 0 0
|
| 127 |
+
28 55 1 0 0 0
|
| 128 |
+
28 56 1 0 0 0
|
| 129 |
+
29 57 1 0 0 0
|
| 130 |
+
30 58 1 0 0 0
|
| 131 |
+
30 59 1 0 0 0
|
| 132 |
+
31 60 1 0 0 0
|
| 133 |
+
32 61 1 0 0 0
|
| 134 |
+
32 62 1 0 0 0
|
| 135 |
+
34 63 1 0 0 0
|
| 136 |
+
35 64 1 0 0 0
|
| 137 |
+
35 65 1 0 0 0
|
| 138 |
+
M END
|
| 139 |
+
$$$$
|
1c4u/1c4u_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1c4u/1c4u_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1c5c/1c5c_ligand.mol2
ADDED
|
@@ -0,0 +1,79 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:47 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1c5c_ligand
|
| 7 |
+
31 32 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 20.2450 15.1870 158.0290 C.ar 1 TK4 0.0736
|
| 14 |
+
2 C2 20.6260 15.3070 159.3580 C.ar 1 TK4 0.0891
|
| 15 |
+
3 C3 21.9260 15.8510 159.6800 C.ar 1 TK4 -0.0318
|
| 16 |
+
4 C4 22.7730 16.2440 158.6590 C.ar 1 TK4 -0.0568
|
| 17 |
+
5 C5 23.2240 16.5140 156.1820 C.ar 1 TK4 0.0529
|
| 18 |
+
6 C6 22.8280 16.3870 154.8610 C.ar 1 TK4 -0.0446
|
| 19 |
+
7 C7 21.5430 15.8490 154.5560 C.ar 1 TK4 -0.0653
|
| 20 |
+
8 C8 20.6860 15.4520 155.5710 C.ar 1 TK4 -0.0607
|
| 21 |
+
9 C9 21.1110 15.5890 156.9510 C.ar 1 TK4 -0.0110
|
| 22 |
+
10 C10 22.3850 16.1220 157.2830 C.ar 1 TK4 -0.0040
|
| 23 |
+
11 S1 18.6070 14.5040 157.5330 S.o2 1 TK4 -0.1709
|
| 24 |
+
12 O11 17.8370 14.2390 158.8350 O.co2 1 TK4 -0.4829
|
| 25 |
+
13 O12 17.8300 15.4390 156.7020 O.co2 1 TK4 -0.4829
|
| 26 |
+
14 O13 18.9410 13.1800 156.9470 O.co2 1 TK4 -0.4829
|
| 27 |
+
15 N2 19.7160 14.8860 160.4130 N.am 1 TK4 -0.2315
|
| 28 |
+
16 C21 20.1450 14.4100 161.6830 C.2 1 TK4 0.2014
|
| 29 |
+
17 O2 21.3250 14.4200 162.0140 O.2 1 TK4 -0.3847
|
| 30 |
+
18 C22 19.0790 13.8670 162.6070 C.3 1 TK4 0.0318
|
| 31 |
+
19 S5 24.8620 17.1990 156.5780 S.o2 1 TK4 -0.1635
|
| 32 |
+
20 O51 25.5410 17.4740 155.2690 O.co2 1 TK4 -0.4797
|
| 33 |
+
21 O52 24.7390 18.4600 157.3680 O.co2 1 TK4 -0.4797
|
| 34 |
+
22 O53 25.5630 16.1140 157.3150 O.co2 1 TK4 -0.4797
|
| 35 |
+
23 H1 22.2351 15.9503 160.7142 H 1 TK4 0.0570
|
| 36 |
+
24 H2 23.7474 16.6515 158.9030 H 1 TK4 0.0615
|
| 37 |
+
25 H3 23.4923 16.6954 154.0619 H 1 TK4 0.0590
|
| 38 |
+
26 H4 21.2337 15.7496 153.5218 H 1 TK4 0.0603
|
| 39 |
+
27 H5 19.7096 15.0439 155.3359 H 1 TK4 0.0577
|
| 40 |
+
28 H6 18.7332 14.9341 160.2349 H 1 TK4 0.2268
|
| 41 |
+
29 H7 19.5432 13.5354 163.5475 H 1 TK4 0.0472
|
| 42 |
+
30 H8 18.5761 13.0151 162.1261 H 1 TK4 0.0472
|
| 43 |
+
31 H9 18.3420 14.6553 162.8199 H 1 TK4 0.0472
|
| 44 |
+
@<TRIPOS>BOND
|
| 45 |
+
1 1 11 1
|
| 46 |
+
2 1 9 ar
|
| 47 |
+
3 1 2 ar
|
| 48 |
+
4 2 15 1
|
| 49 |
+
5 2 3 ar
|
| 50 |
+
6 3 4 ar
|
| 51 |
+
7 4 10 ar
|
| 52 |
+
8 10 9 ar
|
| 53 |
+
9 10 5 ar
|
| 54 |
+
10 5 19 1
|
| 55 |
+
11 5 6 ar
|
| 56 |
+
12 6 7 ar
|
| 57 |
+
13 7 8 ar
|
| 58 |
+
14 8 9 ar
|
| 59 |
+
15 19 22 ar
|
| 60 |
+
16 19 21 ar
|
| 61 |
+
17 19 20 ar
|
| 62 |
+
18 15 16 am
|
| 63 |
+
19 16 18 1
|
| 64 |
+
20 16 17 2
|
| 65 |
+
21 11 14 ar
|
| 66 |
+
22 11 13 ar
|
| 67 |
+
23 11 12 ar
|
| 68 |
+
24 3 23 1
|
| 69 |
+
25 4 24 1
|
| 70 |
+
26 6 25 1
|
| 71 |
+
27 7 26 1
|
| 72 |
+
28 8 27 1
|
| 73 |
+
29 15 28 1
|
| 74 |
+
30 18 29 1
|
| 75 |
+
31 18 30 1
|
| 76 |
+
32 18 31 1
|
| 77 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 78 |
+
1 TK4 1
|
| 79 |
+
|
1c5c/1c5c_ligand.sdf
ADDED
|
@@ -0,0 +1,73 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1c5c_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
33 34 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
20.2450 15.1870 158.0290 C 0 0 0 0 0
|
| 6 |
+
20.6260 15.3070 159.3580 C 0 0 0 0 0
|
| 7 |
+
21.9260 15.8510 159.6800 C 0 0 0 0 0
|
| 8 |
+
22.7730 16.2440 158.6590 C 0 0 0 0 0
|
| 9 |
+
23.2240 16.5140 156.1820 C 0 0 0 0 0
|
| 10 |
+
22.8280 16.3870 154.8610 C 0 0 0 0 0
|
| 11 |
+
21.5430 15.8490 154.5560 C 0 0 0 0 0
|
| 12 |
+
20.6860 15.4520 155.5710 C 0 0 0 0 0
|
| 13 |
+
21.1110 15.5890 156.9510 C 0 0 0 0 0
|
| 14 |
+
22.3850 16.1220 157.2830 C 0 0 0 0 0
|
| 15 |
+
18.6070 14.5040 157.5330 S 0 0 0 0 0
|
| 16 |
+
17.8370 14.2390 158.8350 O 0 0 0 0 0
|
| 17 |
+
17.8300 15.4390 156.7020 O 0 0 0 0 0
|
| 18 |
+
18.9410 13.1800 156.9470 O 0 0 0 0 0
|
| 19 |
+
19.7160 14.8860 160.4130 N 0 0 0 0 0
|
| 20 |
+
20.1450 14.4100 161.6830 C 0 0 0 0 0
|
| 21 |
+
21.3250 14.4200 162.0140 O 0 0 0 0 0
|
| 22 |
+
19.0790 13.8670 162.6070 C 0 0 0 0 0
|
| 23 |
+
24.8620 17.1990 156.5780 S 0 0 0 0 0
|
| 24 |
+
25.5410 17.4740 155.2690 O 0 0 0 0 0
|
| 25 |
+
24.7390 18.4600 157.3680 O 0 0 0 0 0
|
| 26 |
+
25.5630 16.1140 157.3150 O 0 0 0 0 0
|
| 27 |
+
22.2368 15.9509 160.7200 H 0 0 0 0 0
|
| 28 |
+
23.7528 16.6537 158.9044 H 0 0 0 0 0
|
| 29 |
+
23.4960 16.6971 154.0574 H 0 0 0 0 0
|
| 30 |
+
21.2319 15.7491 153.5161 H 0 0 0 0 0
|
| 31 |
+
19.7042 15.0417 155.3346 H 0 0 0 0 0
|
| 32 |
+
17.6035 15.0759 159.2433 H 0 0 0 0 0
|
| 33 |
+
18.7135 14.9351 160.2314 H 0 0 0 0 0
|
| 34 |
+
19.2890 12.8202 162.8265 H 0 0 0 0 0
|
| 35 |
+
19.0769 14.4405 163.5339 H 0 0 0 0 0
|
| 36 |
+
18.1051 13.9501 162.1246 H 0 0 0 0 0
|
| 37 |
+
25.0746 18.1759 154.8091 H 0 0 0 0 0
|
| 38 |
+
1 11 1 0 0 0
|
| 39 |
+
1 9 4 0 0 0
|
| 40 |
+
1 2 4 0 0 0
|
| 41 |
+
2 15 1 0 0 0
|
| 42 |
+
2 3 4 0 0 0
|
| 43 |
+
3 4 4 0 0 0
|
| 44 |
+
4 10 4 0 0 0
|
| 45 |
+
10 9 4 0 0 0
|
| 46 |
+
10 5 4 0 0 0
|
| 47 |
+
5 19 1 0 0 0
|
| 48 |
+
5 6 4 0 0 0
|
| 49 |
+
6 7 4 0 0 0
|
| 50 |
+
7 8 4 0 0 0
|
| 51 |
+
8 9 4 0 0 0
|
| 52 |
+
19 22 2 0 0 0
|
| 53 |
+
19 21 2 0 0 0
|
| 54 |
+
19 20 1 0 0 0
|
| 55 |
+
15 16 1 0 0 0
|
| 56 |
+
16 18 1 0 0 0
|
| 57 |
+
16 17 2 0 0 0
|
| 58 |
+
11 14 2 0 0 0
|
| 59 |
+
11 13 2 0 0 0
|
| 60 |
+
11 12 1 0 0 0
|
| 61 |
+
3 23 1 0 0 0
|
| 62 |
+
4 24 1 0 0 0
|
| 63 |
+
6 25 1 0 0 0
|
| 64 |
+
7 26 1 0 0 0
|
| 65 |
+
8 27 1 0 0 0
|
| 66 |
+
12 28 1 0 0 0
|
| 67 |
+
15 29 1 0 0 0
|
| 68 |
+
18 30 1 0 0 0
|
| 69 |
+
18 31 1 0 0 0
|
| 70 |
+
18 32 1 0 0 0
|
| 71 |
+
20 33 1 0 0 0
|
| 72 |
+
M END
|
| 73 |
+
$$$$
|
1c5c/1c5c_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1c5c/1c5c_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1c5p/1c5p_ligand.mol2
ADDED
|
@@ -0,0 +1,52 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:47 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1c5p_ligand
|
| 7 |
+
18 18 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 45.5430 19.2870 52.9170 C.ar 1 BAM 0.0260
|
| 14 |
+
2 C2 45.6420 20.6680 53.1640 C.ar 1 BAM -0.0565
|
| 15 |
+
3 C3 45.2920 21.6160 52.2010 C.ar 1 BAM -0.0618
|
| 16 |
+
4 C4 44.8250 21.1990 50.9620 C.ar 1 BAM -0.0618
|
| 17 |
+
5 C5 44.7100 19.8370 50.6840 C.ar 1 BAM -0.0618
|
| 18 |
+
6 C6 45.0610 18.8980 51.6450 C.ar 1 BAM -0.0565
|
| 19 |
+
7 C 45.9020 18.3560 53.8920 C.cat 1 BAM 0.2356
|
| 20 |
+
8 N1 46.7420 18.6980 54.8210 N.pl3 1 BAM -0.2721
|
| 21 |
+
9 N2 45.4030 17.1580 53.8400 N.pl3 1 BAM -0.2721
|
| 22 |
+
10 H1 46.0003 21.0059 54.1297 H 1 BAM 0.0617
|
| 23 |
+
11 H2 45.3845 22.6737 52.4198 H 1 BAM 0.0618
|
| 24 |
+
12 H3 44.5500 21.9311 50.2113 H 1 BAM 0.0618
|
| 25 |
+
13 H4 44.3461 19.5110 49.7163 H 1 BAM 0.0618
|
| 26 |
+
14 H5 44.9635 17.8431 51.4154 H 1 BAM 0.0617
|
| 27 |
+
15 H6 47.0136 18.0181 55.5455 H 1 BAM 0.3181
|
| 28 |
+
16 H7 47.1368 19.6492 54.8335 H 1 BAM 0.3181
|
| 29 |
+
17 H8 44.7381 16.9090 53.0938 H 1 BAM 0.3181
|
| 30 |
+
18 H9 45.6721 16.4570 54.5450 H 1 BAM 0.3181
|
| 31 |
+
@<TRIPOS>BOND
|
| 32 |
+
1 7 1 1
|
| 33 |
+
2 1 6 ar
|
| 34 |
+
3 1 2 ar
|
| 35 |
+
4 2 3 ar
|
| 36 |
+
5 3 4 ar
|
| 37 |
+
6 4 5 ar
|
| 38 |
+
7 6 5 ar
|
| 39 |
+
8 7 9 ar
|
| 40 |
+
9 7 8 ar
|
| 41 |
+
10 2 10 1
|
| 42 |
+
11 3 11 1
|
| 43 |
+
12 4 12 1
|
| 44 |
+
13 5 13 1
|
| 45 |
+
14 6 14 1
|
| 46 |
+
15 8 15 1
|
| 47 |
+
16 8 16 1
|
| 48 |
+
17 9 17 1
|
| 49 |
+
18 9 18 1
|
| 50 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 51 |
+
1 BAM 1
|
| 52 |
+
|
1c5p/1c5p_ligand.sdf
ADDED
|
@@ -0,0 +1,40 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1c5p_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
17 17 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
45.5430 19.2870 52.9170 C 0 0 0 0 0
|
| 6 |
+
45.6420 20.6680 53.1640 C 0 0 0 0 0
|
| 7 |
+
45.2920 21.6160 52.2010 C 0 0 0 0 0
|
| 8 |
+
44.8250 21.1990 50.9620 C 0 0 0 0 0
|
| 9 |
+
44.7100 19.8370 50.6840 C 0 0 0 0 0
|
| 10 |
+
45.0610 18.8980 51.6450 C 0 0 0 0 0
|
| 11 |
+
45.9020 18.3560 53.8920 C 0 0 0 0 0
|
| 12 |
+
46.7420 18.6980 54.8210 N 0 0 0 0 0
|
| 13 |
+
45.4030 17.1580 53.8400 N 0 0 0 0 0
|
| 14 |
+
46.0023 21.0077 54.1350 H 0 0 0 0 0
|
| 15 |
+
45.3850 22.6795 52.4210 H 0 0 0 0 0
|
| 16 |
+
44.5485 21.9351 50.2072 H 0 0 0 0 0
|
| 17 |
+
44.3441 19.5092 49.7110 H 0 0 0 0 0
|
| 18 |
+
44.9629 17.8373 51.4141 H 0 0 0 0 0
|
| 19 |
+
47.0227 18.0200 55.5295 H 0 0 0 0 0
|
| 20 |
+
45.6695 16.4638 54.5381 H 0 0 0 0 0
|
| 21 |
+
44.7446 16.9114 53.1010 H 0 0 0 0 0
|
| 22 |
+
7 1 1 0 0 0
|
| 23 |
+
1 6 4 0 0 0
|
| 24 |
+
1 2 4 0 0 0
|
| 25 |
+
2 3 4 0 0 0
|
| 26 |
+
3 4 4 0 0 0
|
| 27 |
+
4 5 4 0 0 0
|
| 28 |
+
6 5 4 0 0 0
|
| 29 |
+
7 9 1 0 0 0
|
| 30 |
+
7 8 2 0 0 0
|
| 31 |
+
2 10 1 0 0 0
|
| 32 |
+
3 11 1 0 0 0
|
| 33 |
+
4 12 1 0 0 0
|
| 34 |
+
5 13 1 0 0 0
|
| 35 |
+
6 14 1 0 0 0
|
| 36 |
+
8 15 1 0 0 0
|
| 37 |
+
9 16 1 0 0 0
|
| 38 |
+
9 17 1 0 0 0
|
| 39 |
+
M END
|
| 40 |
+
$$$$
|
1c5p/1c5p_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1c5p/1c5p_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1c83/1c83_ligand.mol2
ADDED
|
@@ -0,0 +1,65 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:47 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1c83_ligand
|
| 7 |
+
24 25 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 45.2730 11.8160 2.0900 C.ar 1 OAI 0.0521
|
| 14 |
+
2 C2 45.4060 12.8930 2.9080 C.ar 1 OAI -0.0211
|
| 15 |
+
3 C3 44.7280 14.0900 2.6170 C.ar 1 OAI 0.0687
|
| 16 |
+
4 C4 43.9300 14.1620 1.4510 C.ar 1 OAI 0.0185
|
| 17 |
+
5 C5 43.7760 13.0250 0.6270 C.ar 1 OAI -0.0673
|
| 18 |
+
6 C6 44.4320 11.8720 0.9520 C.ar 1 OAI -0.0350
|
| 19 |
+
7 C9 44.5060 10.6040 0.3000 C.2 1 OAI -0.0714
|
| 20 |
+
8 C10 45.4200 9.8590 1.0550 C.2 1 OAI 0.0150
|
| 21 |
+
9 N11 45.8610 10.5730 2.1030 N.pl3 1 OAI -0.2855
|
| 22 |
+
10 N12 44.8250 15.1820 3.4280 N.am 1 OAI -0.2284
|
| 23 |
+
11 C13 45.4730 15.3880 4.6380 C.2 1 OAI 0.2708
|
| 24 |
+
12 C14 45.1660 16.7690 5.2480 C.2 1 OAI 0.1496
|
| 25 |
+
13 O15 45.8860 17.4310 5.9040 O.co2 1 OAI -0.5455
|
| 26 |
+
14 O16 43.8630 17.1050 5.1330 O.co2 1 OAI -0.5455
|
| 27 |
+
15 O17 46.0400 14.4980 5.2770 O.2 1 OAI -0.3534
|
| 28 |
+
16 C18 43.3010 15.4190 1.0660 C.2 1 OAI 0.0502
|
| 29 |
+
17 O19 43.0980 16.2930 1.8560 O.co2 1 OAI -0.5670
|
| 30 |
+
18 O20 42.9630 15.4370 -0.2200 O.co2 1 OAI -0.5670
|
| 31 |
+
19 H1 46.0366 12.8291 3.7874 H 1 OAI 0.0406
|
| 32 |
+
20 H2 43.1445 13.0671 -0.2531 H 1 OAI 0.0560
|
| 33 |
+
21 H3 43.9680 10.2853 -0.5916 H 1 OAI 0.0269
|
| 34 |
+
22 H4 45.7303 8.8410 0.8241 H 1 OAI 0.0875
|
| 35 |
+
23 H5 46.5352 10.2412 2.8075 H 1 OAI 0.2245
|
| 36 |
+
24 H6 44.3375 15.9856 3.0867 H 1 OAI 0.2267
|
| 37 |
+
@<TRIPOS>BOND
|
| 38 |
+
1 1 9 1
|
| 39 |
+
2 1 6 ar
|
| 40 |
+
3 1 2 ar
|
| 41 |
+
4 2 3 ar
|
| 42 |
+
5 3 10 1
|
| 43 |
+
6 3 4 ar
|
| 44 |
+
7 4 16 1
|
| 45 |
+
8 4 5 ar
|
| 46 |
+
9 5 6 ar
|
| 47 |
+
10 6 7 1
|
| 48 |
+
11 7 8 2
|
| 49 |
+
12 8 9 1
|
| 50 |
+
13 16 18 ar
|
| 51 |
+
14 16 17 ar
|
| 52 |
+
15 10 11 am
|
| 53 |
+
16 11 15 2
|
| 54 |
+
17 11 12 1
|
| 55 |
+
18 12 14 ar
|
| 56 |
+
19 12 13 ar
|
| 57 |
+
20 2 19 1
|
| 58 |
+
21 5 20 1
|
| 59 |
+
22 7 21 1
|
| 60 |
+
23 8 22 1
|
| 61 |
+
24 9 23 1
|
| 62 |
+
25 10 24 1
|
| 63 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 64 |
+
1 OAI 1
|
| 65 |
+
|
1c83/1c83_ligand.sdf
ADDED
|
@@ -0,0 +1,57 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1c83_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
25 26 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
45.2730 11.8160 2.0900 C 0 0 0 0 0
|
| 6 |
+
45.4060 12.8930 2.9080 C 0 0 0 0 0
|
| 7 |
+
44.7280 14.0900 2.6170 C 0 0 0 0 0
|
| 8 |
+
43.9300 14.1620 1.4510 C 0 0 0 0 0
|
| 9 |
+
43.7760 13.0250 0.6270 C 0 0 0 0 0
|
| 10 |
+
44.4320 11.8720 0.9520 C 0 0 0 0 0
|
| 11 |
+
44.5060 10.6040 0.3000 C 0 0 0 0 0
|
| 12 |
+
45.4200 9.8590 1.0550 C 0 0 0 0 0
|
| 13 |
+
45.8610 10.5730 2.1030 N 0 0 0 0 0
|
| 14 |
+
44.8250 15.1820 3.4280 N 0 0 0 0 0
|
| 15 |
+
45.4730 15.3880 4.6380 C 0 0 0 0 0
|
| 16 |
+
45.1660 16.7690 5.2480 C 0 0 0 0 0
|
| 17 |
+
45.8860 17.4310 5.9040 O 0 0 0 0 0
|
| 18 |
+
43.8630 17.1050 5.1330 O 0 0 0 0 0
|
| 19 |
+
46.0400 14.4980 5.2770 O 0 0 0 0 0
|
| 20 |
+
43.3010 15.4190 1.0660 C 0 0 0 0 0
|
| 21 |
+
43.0980 16.2930 1.8560 O 0 0 0 0 0
|
| 22 |
+
42.9630 15.4370 -0.2200 O 0 0 0 0 0
|
| 23 |
+
46.0401 12.8288 3.7923 H 0 0 0 0 0
|
| 24 |
+
43.1410 13.0674 -0.2579 H 0 0 0 0 0
|
| 25 |
+
43.9675 10.2850 -0.5924 H 0 0 0 0 0
|
| 26 |
+
45.7306 8.8401 0.8239 H 0 0 0 0 0
|
| 27 |
+
44.3277 16.0017 3.0799 H 0 0 0 0 0
|
| 28 |
+
43.4182 16.4684 4.5686 H 0 0 0 0 0
|
| 29 |
+
43.2381 14.6155 -0.6335 H 0 0 0 0 0
|
| 30 |
+
1 9 4 0 0 0
|
| 31 |
+
1 6 4 0 0 0
|
| 32 |
+
1 2 4 0 0 0
|
| 33 |
+
2 3 4 0 0 0
|
| 34 |
+
3 10 1 0 0 0
|
| 35 |
+
3 4 4 0 0 0
|
| 36 |
+
4 16 1 0 0 0
|
| 37 |
+
4 5 4 0 0 0
|
| 38 |
+
5 6 4 0 0 0
|
| 39 |
+
6 7 4 0 0 0
|
| 40 |
+
7 8 4 0 0 0
|
| 41 |
+
8 9 4 0 0 0
|
| 42 |
+
16 18 1 0 0 0
|
| 43 |
+
16 17 2 0 0 0
|
| 44 |
+
10 11 1 0 0 0
|
| 45 |
+
11 15 2 0 0 0
|
| 46 |
+
11 12 1 0 0 0
|
| 47 |
+
12 14 1 0 0 0
|
| 48 |
+
12 13 2 0 0 0
|
| 49 |
+
2 19 1 0 0 0
|
| 50 |
+
5 20 1 0 0 0
|
| 51 |
+
7 21 1 0 0 0
|
| 52 |
+
8 22 1 0 0 0
|
| 53 |
+
10 23 1 0 0 0
|
| 54 |
+
14 24 1 0 0 0
|
| 55 |
+
18 25 1 0 0 0
|
| 56 |
+
M END
|
| 57 |
+
$$$$
|
1c83/1c83_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1c83/1c83_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1cze/1cze_ligand.mol2
ADDED
|
@@ -0,0 +1,39 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:47 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1cze_ligand
|
| 7 |
+
12 11 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 24.5500 10.2780 -10.9290 C.2 1 SIN 0.0364
|
| 14 |
+
2 O1 24.1320 10.1920 -9.7980 O.co2 1 SIN -0.5689
|
| 15 |
+
3 O2 25.6880 10.6540 -11.1490 O.co2 1 SIN -0.5689
|
| 16 |
+
4 C2 23.6390 9.9020 -12.1110 C.3 1 SIN 0.0117
|
| 17 |
+
5 C3 24.2590 10.0180 -13.5320 C.3 1 SIN 0.0117
|
| 18 |
+
6 C4 24.2680 11.3430 -14.3080 C.2 1 SIN 0.0364
|
| 19 |
+
7 O3 24.7840 11.3420 -15.3880 O.co2 1 SIN -0.5689
|
| 20 |
+
8 O4 23.7700 12.3310 -13.8240 O.co2 1 SIN -0.5689
|
| 21 |
+
9 H1 22.7585 10.5604 -12.0764 H 1 SIN 0.0448
|
| 22 |
+
10 H2 23.3222 8.8582 -11.9694 H 1 SIN 0.0448
|
| 23 |
+
11 H3 23.7214 9.2949 -14.1629 H 1 SIN 0.0448
|
| 24 |
+
12 H4 25.3106 9.7100 -13.4357 H 1 SIN 0.0448
|
| 25 |
+
@<TRIPOS>BOND
|
| 26 |
+
1 1 2 ar
|
| 27 |
+
2 1 3 ar
|
| 28 |
+
3 1 4 1
|
| 29 |
+
4 4 5 1
|
| 30 |
+
5 5 6 1
|
| 31 |
+
6 6 7 ar
|
| 32 |
+
7 6 8 ar
|
| 33 |
+
8 4 9 1
|
| 34 |
+
9 4 10 1
|
| 35 |
+
10 5 11 1
|
| 36 |
+
11 5 12 1
|
| 37 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 38 |
+
1 SIN 1
|
| 39 |
+
|
1cze/1cze_ligand.sdf
ADDED
|
@@ -0,0 +1,33 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1cze_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
14 13 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
24.5500 10.2780 -10.9290 C 0 0 0 0 0
|
| 6 |
+
24.1320 10.1920 -9.7980 O 0 0 0 0 0
|
| 7 |
+
25.6880 10.6540 -11.1490 O 0 0 0 0 0
|
| 8 |
+
23.6390 9.9020 -12.1110 C 0 0 0 0 0
|
| 9 |
+
24.2590 10.0180 -13.5320 C 0 0 0 0 0
|
| 10 |
+
24.2680 11.3430 -14.3080 C 0 0 0 0 0
|
| 11 |
+
24.7840 11.3420 -15.3880 O 0 0 0 0 0
|
| 12 |
+
23.7700 12.3310 -13.8240 O 0 0 0 0 0
|
| 13 |
+
25.8443 10.6601 -12.0962 H 0 0 0 0 0
|
| 14 |
+
22.8080 10.6070 -12.0867 H 0 0 0 0 0
|
| 15 |
+
23.3901 8.8494 -11.9762 H 0 0 0 0 0
|
| 16 |
+
23.6301 9.3682 -14.1405 H 0 0 0 0 0
|
| 17 |
+
25.3162 9.8086 -13.3689 H 0 0 0 0 0
|
| 18 |
+
23.4143 12.1174 -12.9583 H 0 0 0 0 0
|
| 19 |
+
1 2 2 0 0 0
|
| 20 |
+
1 3 1 0 0 0
|
| 21 |
+
1 4 1 0 0 0
|
| 22 |
+
4 5 1 0 0 0
|
| 23 |
+
5 6 1 0 0 0
|
| 24 |
+
6 7 2 0 0 0
|
| 25 |
+
6 8 1 0 0 0
|
| 26 |
+
3 9 1 0 0 0
|
| 27 |
+
4 10 1 0 0 0
|
| 28 |
+
4 11 1 0 0 0
|
| 29 |
+
5 12 1 0 0 0
|
| 30 |
+
5 13 1 0 0 0
|
| 31 |
+
8 14 1 0 0 0
|
| 32 |
+
M END
|
| 33 |
+
$$$$
|