Receptor
PDB id Resolution Class Description Source Keywords
5H4I 2 Å NON-ENZYME: OTHER UNLINKED NS2B-NS3 PROTEASE FROM ZIKA VIRUS IN COMPLEX WITH A FRAGMENT ZIKA VIRUS ZIKA VIRUS PROTEASE SERINE PROTEASE NON-STRUCTURAL PROTEINPROTEIN
Ref.: CRYSTAL STRUCTURE OF UNLINKED NS2B-NS3 PROTEASE FRO VIRUS SCIENCE V. 354 1597 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
7HQ B:201;
Valid;
none;
submit data
148.162 C8 H8 N2 O c1ccc...
ACT B:202;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5H4I 2 Å NON-ENZYME: OTHER UNLINKED NS2B-NS3 PROTEASE FROM ZIKA VIRUS IN COMPLEX WITH A FRAGMENT ZIKA VIRUS ZIKA VIRUS PROTEASE SERINE PROTEASE NON-STRUCTURAL PROTEINPROTEIN
Ref.: CRYSTAL STRUCTURE OF UNLINKED NS2B-NS3 PROTEASE FRO VIRUS SCIENCE V. 354 1597 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5H4I - 7HQ C8 H8 N2 O c1ccc2c(c1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 5H4I - 7HQ C8 H8 N2 O c1ccc2c(c1....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 3U1I Ki = 5.6 uM BEZ NLE LYS ARG OAR n/a n/a
2 5H4I - 7HQ C8 H8 N2 O c1ccc2c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 7HQ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 7HQ 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5H4I; Ligand: 7HQ; Similar sites found: 68
This union binding pocket(no: 1) in the query (biounit: 5h4i.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3RAB GNP 0.02321 0.40325 None
2 5UQW GDP 0.008463 0.42873 2.24719
3 1U8Z GDP 0.0005278 0.4944 2.97619
4 4LOO SB4 0.002778 0.46955 3.37079
5 2B4R NAD 0.01894 0.4013 3.37079
6 1KMQ GNP 0.005365 0.42457 3.77358
7 2GCO GNP 0.01298 0.40207 3.77358
8 4CQE CQE 0.005721 0.45195 3.93258
9 5DQ8 FLF 0.04848 0.4107 3.93258
10 1YVD GNP 0.02672 0.40181 4.14201
11 2WU6 DKI 0.01594 0.41694 4.49438
12 4YZC STU 0.03623 0.40741 4.49438
13 4NKW PLO 0.01644 0.4204 5.61798
14 5UIU 8CG 0.01308 0.4191 5.66038
15 1M26 GAL A2G 0.003433 0.41165 5.66038
16 5W4W 9WG 0.03311 0.40206 5.66038
17 4TXJ THM 0.03524 0.42266 6.74157
18 3LXK MI1 0.01033 0.41415 6.74157
19 2IFW ACE PHE LYS PHE PSA LEU AAR 0.001567 0.48874 7.30337
20 2GU8 796 0.04121 0.42435 7.30337
21 2VL8 CTS 0.04984 0.40072 7.30337
22 2VL8 UDP 0.04453 0.40055 7.30337
23 4USF 6UI 0.01314 0.41422 7.86517
24 1N0U SO1 0.0338 0.40723 9.43396
25 2PVN P63 0.03401 0.40498 9.43396
26 3CIF NAD 0.0165 0.40006 9.43396
27 3CIF G3H 0.02162 0.40006 9.43396
28 1OUK 084 0.03229 0.45852 10.1124
29 5BVE 4VG 0.0246 0.44307 10.1124
30 4JJF FE9 0.04811 0.41225 10.1124
31 1T3Q FAD 0.006914 0.44063 10.7143
32 3E9I XAH 0.03626 0.413 11.236
33 1I1D COA 0.01057 0.43247 11.3208
34 4J1Q NDP 0.009092 0.42837 11.3208
35 4F06 PHB 0.005708 0.44719 13.2075
36 1RZU ADP 0.006582 0.41586 13.2075
37 5MJA 7O3 0.012 0.41013 13.2075
38 4AU8 Z3R 0.01307 0.40395 13.2075
39 2P53 NNG 0.02537 0.40041 14.0449
40 3DEF GDP 0.004612 0.44496 15.0943
41 2FXU ATP 0.01845 0.43628 15.0943
42 1CXZ GSP 0.004622 0.42876 15.0943
43 4P5Z Q7M 0.02398 0.4132 15.0943
44 4B1W ATP 0.02312 0.40108 15.0943
45 1Z2I NAD 0.04949 0.40087 15.0943
46 1ZQ9 SAM 0.02638 0.4203 16.8539
47 1PR9 NAP 0.03212 0.40648 16.9811
48 3D3W NAP 0.03414 0.40244 16.9811
49 3F7Z 34O 0.00639 0.43326 18.8679
50 2DTJ THR 0.01257 0.4272 18.8679
51 2JFN UMA 0.01205 0.41999 18.8679
52 12AS AMP 0.03516 0.41234 18.8679
53 5VA6 SAH 0.02131 0.40248 18.8679
54 2JLD AG1 0.03278 0.40218 18.8679
55 5VBC SAH 0.02368 0.40162 18.8679
56 5VAH SAH 0.0244 0.40151 18.8679
57 1JWY GDP 0.01006 0.41305 20.2247
58 5ECP JAA 0.03202 0.40777 20.7547
59 5ECP MET 0.03202 0.40777 20.7547
60 5ECP ATP 0.03309 0.40777 20.7547
61 5T2U NAP 0.03608 0.40676 20.7547
62 2VBU CDP 0.008707 0.42463 21.3235
63 2PAV ATP 0.03509 0.40337 25
64 5MY8 RXZ 0.02591 0.40316 32.0755
65 2WPF FAD 0.01056 0.46025 33.9623
66 2WPF WPF 0.02775 0.43213 33.9623
67 5UR1 YY9 0.04834 0.40583 33.9623
68 5VC5 96M 0.01214 0.40961 35.8491
Feedback