Structure of PDB 4e91 Chain A Binding Site BS03

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 B 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)		P34 I37 P38 N139
Binding residue
(residue number reindexed from 1)		P28 I31 P32 N124
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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