PDB Entry (5vqz)
PDB ID: 5vqz Resolution: 2.23 Å Exp. Method: X-RAY DIFFRACTION
PMID: 28827354 DOI: 10.1073/pnas.1711463114
Protein
Protein Name: Gag-Pol polyprotein
Uniprot ID/ACC: P03366 (POL_HV1B1) Organism: Human immunodeficiency virus type 1 group M subtype B (isolate BH10) (HIV-1)
Gene Symbol: gagpol Gene ID: -
Protein Class: HYDROLASE
Ligand
Ligand Name:   JLJ686
Canonical SMILES:   N#Cc(c1)ccc(c12)c(N(C)C(=O)CCl)cc(c2C)Oc3c(cccc3)OCCn4ccc(=O)[nH]c4=O
Standard InChI:   InChI=1S/C27H23ClN4O5/c1-17-20-13-18(16-29)7-8-19(20)21(31(2)26(34)15-28)14-24(17)37-23-6-4-3-5-22(23)36-12-11-32-10-9-25(33)30-27(32)35/h3-10,13-14H,11-12,15H2,1-2H3,(H,30,33,35)
HET Code:   9HY PubChem:   129626292
DrugBank:   - ChEMBL:   CHEMBL4553027
Molecular Formula:   C27H23ClN4O5 Mol. Weight:   518.1357 logP:   3.9428
HBD:   1 HBA:   7
#Rotatable Bonds:   8 TPSA:   117.42
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Nucleophilic Aliphatic Subsititution CYS 181 A 47.27 13.27 Halomethyl Carbonyl
Binding Affinity
Database Name Value
PDBBind IC50 : 410 nM