Structure of PDB 6vqs Chain A Binding Site BS01

Receptor Information
>6vqs Chain A (length=136) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAG
RWPVKTVHTDNGSNFTSTTVKAACEWAGIKQEFGNKELKKIIGQVRDQAE
HLKTAVQMAVFIHNKKRKGGIGGYSAGERIVDIIAT
Ligand information
Ligand IDR7J
InChIInChI=1S/C16H11FO3/c17-13-3-1-2-10(6-13)11-4-5-15-14(7-11)12(9-20-15)8-16(18)19/h1-7,9H,8H2,(H,18,19)
InChIKeyZIFXDKDCUJZEBV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c2cc1c(c(CC(O)=O)co1)cc2c3cccc(c3)F
OpenEye OEToolkits 2.0.7c1cc(cc(c1)F)c2ccc3c(c2)c(co3)CC(=O)O
CACTVS 3.385OC(=O)Cc1coc2ccc(cc12)c3cccc(F)c3
FormulaC16 H11 F O3
Name[5-(3-fluorophenyl)-1-benzofuran-3-yl]acetic acid
ChEMBL
DrugBank
ZINC
PDB chain6vqs Chain A Residue 308 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6vqs HIV Integrase Core domain (IN) in complex with [5-(3-fluorophenyl)-1-benzofuran-3-yl]acetic acid
Resolution2.38 Å
Binding residue
(original residue number in PDB)		Q95 A98 Y99 T125 W132
Binding residue
(residue number reindexed from 1)		Q39 A42 Y43 T69 W76
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
Molecular Function
GO:0003676 nucleic acid binding
Biological Process
GO:0015074 DNA integration

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Molecular Function
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Biological Process
External links
PDB RCSB:6vqs, PDBe:6vqs, PDBj:6vqs
PDBsum6vqs
PubMed
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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