Structure of PDB 4e91 Chain A Binding Site BS01

Receptor Information
>4e91 Chain A (length=131) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PIVQVHQAISPRTLNAWVKVVEEKAFSPEVIPMFSALSEGATPQDLNTML
NTVGGHQAAMQMLKETINEEAAEWDRLHPVMREPRGSDIAGTTSTLQEQI
GWMTHNPPIPVGEIYKRWIILGLNKIVRMYS
Ligand information
Ligand ID0OE
InChIInChI=1S/C29H23ClN6O2/c30-23-4-1-3-22(15-23)27-24(17-32-34-27)28-33-25-16-21(19-5-7-20(8-6-19)29(37)38)9-10-26(25)36(28)13-2-12-35-14-11-31-18-35/h1,3-11,14-18H,2,12-13H2,(H,32,34)(H,37,38)
InChIKeyLGXPZODGTPYYBU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC(=O)c1ccc(cc1)c2ccc3n(CCCn4ccnc4)c(nc3c2)c5cn[nH]c5c6cccc(Cl)c6
ACDLabs 12.01O=C(O)c1ccc(cc1)c3cc2nc(n(c2cc3)CCCn4ccnc4)c6c(c5cccc(Cl)c5)nnc6
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Cl)c2c(cn[nH]2)c3nc4cc(ccc4n3CCCn5ccnc5)c6ccc(cc6)C(=O)O
FormulaC29 H23 Cl N6 O2
Name4-{2-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1-[3-(1H-imidazol-1-yl)propyl]-1H-benzimidazol-5-yl}benzoic acid
ChEMBLCHEMBL5171005
DrugBank
ZINC
PDB chain4e91 Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4e91 Distinct Effects of Two HIV-1 Capsid Assembly Inhibitor Families That Bind the Same Site within the N-Terminal Domain of the Viral CA Protein.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		W80 E98 W117 H120 P122 I124 P125 I129 R132
Binding residue
(residue number reindexed from 1)		W74 E83 W102 H105 P107 I109 P110 I114 R117
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.-
2.7.7.49: RNA-directed DNA polymerase.
2.7.7.7: DNA-directed DNA polymerase.
3.1.-.-
3.1.13.2: exoribonuclease H.
3.1.26.13: retroviral ribonuclease H.
3.4.23.16: HIV-1 retropepsin.
Gene Ontology

View graph for
Biological Process
External links
PDB RCSB:4e91, PDBe:4e91, PDBj:4e91
PDBsum4e91
PubMed22496222
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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