Receptor
PDB id Resolution Class Description Source Keywords
1BAI 2.4 Å NON-ENZYME: TOXIN_VIRAL CRYSTAL STRUCTURE OF ROUS SARCOMA VIRUS PROTEASE IN COMPLEX INHIBITOR ROUS SARCOMA VIRUS PROTEIN-MEDIATED INTERACTION VIRAL MATURATION HYDROLASE-HYINHIBITOR COMPLEX
Ref.: STRUCTURAL BASIS FOR SPECIFICITY OF RETROVIRAL PROT BIOCHEMISTRY V. 37 4518 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
0Q4 A:125;
Valid;
none;
Ki = 20 nM
833.053 C40 H70 N11 O8 CCCC[...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1BAI 2.4 Å NON-ENZYME: TOXIN_VIRAL CRYSTAL STRUCTURE OF ROUS SARCOMA VIRUS PROTEASE IN COMPLEX INHIBITOR ROUS SARCOMA VIRUS PROTEIN-MEDIATED INTERACTION VIRAL MATURATION HYDROLASE-HYINHIBITOR COMPLEX
Ref.: STRUCTURAL BASIS FOR SPECIFICITY OF RETROVIRAL PROT BIOCHEMISTRY V. 37 4518 1998
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 60 families.
1 1BAI Ki = 20 nM 0Q4 C40 H70 N11 O8 CCCC[C@@H]....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 42 families.
1 1BAI Ki = 20 nM 0Q4 C40 H70 N11 O8 CCCC[C@@H]....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 34 families.
1 1BAI Ki = 20 nM 0Q4 C40 H70 N11 O8 CCCC[C@@H]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 0Q4; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 0Q4 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1BAI; Ligand: 0Q4; Similar sites found: 68
This union binding pocket(no: 1) in the query (biounit: 1bai.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2B6N ALA PRO THR 0.02564 0.41526 None
2 4K79 GAL A2G 0.03519 0.40451 None
3 1OGX EQU 0.01797 0.40431 None
4 1IZE IVA VAL VAL STA ALA STA 0.0001343 0.43955 2.41935
5 3EW2 BTN 0.03249 0.40239 2.41935
6 3QVI K95 0.0172 0.40884 3.22581
7 3EMY IVA VAL VAL STA ALA STA 0.00002446 0.52315 4.03226
8 1ZAP A70 0.00002123 0.48061 4.03226
9 2WQ4 SFU 0.01251 0.4329 5.12821
10 1FQ5 0GM 0.00002431 0.48511 5.64516
11 1CZI PRO PHI SMC NOR 0.00000712 0.47656 5.64516
12 4CKU P2F 0.00006063 0.44115 5.64516
13 2BJU IH4 0.001138 0.42074 5.64516
14 5VE5 GSH 0.02069 0.4086 5.64516
15 3O9L LPN 0.006024 0.40583 5.64516
16 3IVV ASP GLU VAL THR SER THR THR SER SER SER 0.04 0.40153 5.64516
17 1WKR IVA VAL VAL STA ALA STA 0.000005053 0.53626 6.45161
18 4ZL4 4PK 0.00001878 0.48012 6.45161
19 1KAE NAD 0.01212 0.41631 6.45161
20 2WW4 ADP 0.01829 0.40752 6.45161
21 1F4X MGS 0.04545 0.40265 6.45161
22 4JBL MET 0.01122 0.43092 7.25806
23 1QH5 GSH 0.02028 0.41919 7.25806
24 3IHB GLU 0.0333 0.40963 7.25806
25 3OYW TDG 0.02999 0.40823 7.25806
26 4GID 0GH 0.00006407 0.52584 8.06452
27 4ER2 IVA VAL VAL STA ALA STA 0.00004069 0.49218 8.87097
28 1SMR PIV HIS PRO PHE HIS LPL TYR TYR SER 0.000006746 0.46328 8.87097
29 5TE1 7A2 0.0345 0.40103 8.87097
30 1BXO PP7 0.00004807 0.44465 9.67742
31 3ZKN WZV 0.0002277 0.52009 10.4839
32 3FV3 IVA VAL VAL STA ALA STA 0.000008709 0.49734 10.4839
33 3ZKI WZV 0.0004238 0.47228 10.4839
34 3ZLQ 6T9 0.0007891 0.45146 10.4839
35 2ZZV LAC 0.03891 0.40367 10.4839
36 4TR1 GSH 0.0252 0.4161 10.8696
37 1QRP HH0 0.000002443 0.53338 11.2903
38 1LYB IVA VAL VAL STA ALA STA 0.000008853 0.50201 11.3402
39 4D4U FUC GAL NAG 0.003514 0.45922 13.7097
40 1J71 THR ILE THR SER 0.003719 0.45682 13.7097
41 5EVY SAL 0.02972 0.40861 14.5161
42 5W3X ACO 0.03378 0.40692 14.5161
43 1J84 BGC BGC BGC BGC 0.0336 0.40454 15.3226
44 1WB4 SXX 0.02989 0.40865 16.9355
45 4QM9 CYS 0.02597 0.41031 18.5484
46 2QZX IVA VAL VAL STA ALA STA 0.00008441 0.48467 22.5806
47 3SM2 478 0.0000000002083 0.59309 29.8387
48 3KA2 2NC 0.0000000000008731 0.82288 38.7097
49 3FSM 2NC 0.0000000000001443 0.71792 38.7097
50 6FIV 3TL 0.00000004276 0.67305 39.823
51 4Q5M ROC 0.0000000000001588 0.75604 40.3226
52 1FMB HYB 0.0000000006815 0.77068 42.3077
53 3WSJ MK1 0.0000000002451 0.64336 43.9655
54 3GGU 017 0.0000000000002353 0.79389 44.4444
55 3MWS 017 0.00000000000007394 0.76687 47.4747
56 3T3C 017 0.000000000003004 0.75127 47.4747
57 4NJS G08 0.000000000002848 0.71266 47.4747
58 4NPT 017 0.0001764 0.51236 47.4747
59 3NWQ 2NC 0.0000000000008017 0.77667 48.4848
60 5T2Z 017 0.000000000005677 0.74375 48.4848
61 4L1A AB1 0.0000000002894 0.74374 48.4848
62 4YHQ G10 0.0000000000004694 0.71453 48.4848
63 3S43 478 0.0000000000001907 0.78178 49.4949
64 2FXD DR7 0.000000000003871 0.75019 49.4949
65 2O4N TPV 0.000000000007396 0.71775 49.4949
66 2P3B 3TL 0.00000000000001854 0.71083 49.4949
67 2P3C 3TL 0.00000000000005218 0.69859 49.4949
68 2I0D MUT 0.000000000008317 0.49846 49.4949
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