PDB Entry (5vqz) |
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PDB ID: 5vqz | Resolution: 2.23 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 28827354 | DOI: 10.1073/pnas.1711463114 | |
Protein |
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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 |
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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 |
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Database Name | Value |
PDBBind | IC50 : 410 nM |