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 64 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 44 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 36 families.
1 1BAI Ki = 20 nM 0Q4 C40 H70 N11 O8 CCCC[C@@H]....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 0Q4; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 0Q4 1 1
2 ASN ALA ARG SER ALA SEP PHE SER GLN GLY 0.42029 0.666667
3 PHE LEU ARG GLY ARG ALA TYR VAL LEU 0.414013 0.790323
4 SER SER ILE GLU PHE ALA ARG LEU 0.405229 0.847458
5 PHE LEU ARG GLY ARG ALA TYR GLY LEU 0.403974 0.790323
6 SER GLU ILE GLU PHE ALA ARG LEU 0.403974 0.862069
7 ARG VAL LEU PHE GLU ALA MET 0.401316 0.894737
8 ALA GLN PHE SER ALA SER ALA SER ARG 0.4 0.79661
Similar Ligands (3D)
Ligand no: 1; Ligand: 0Q4; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1BAI; Ligand: 0Q4; Similar sites found with APoc: 22
This union binding pocket(no: 1) in the query (biounit: 1bai.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 3SM2 478 29.8387
2 3FSM 2NC 38.7097
3 3KA2 2NC 38.7097
4 4Q5M ROC 40.3226
5 3GGU 017 44.4444
6 6P9B 478 45.4545
7 3MWS 017 47.4747
8 4NJS G08 47.4747
9 4NJS G08 47.4747
10 3T3C 017 47.4747
11 3HBO 2NC 48.4848
12 6O5X 0Q4 48.4848
13 4YHQ G10 48.4848
14 2AZC 3TL 48.4848
15 2AZC 3TL 48.4848
16 2P3B 3TL 49.4949
17 2P3C 3TL 49.4949
18 6C8X BVR 49.4949
19 6OPV 017 49.4949
20 3S43 478 49.4949
21 2FXD DR7 49.4949
22 2O4N TPV 49.4949
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