Structure of PDB 6w42 Chain A Binding Site BS01

Receptor Information
>6w42 Chain A (length=139) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPGIWQLDDTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAG
RWPVKTVHTDNGSNFTSTTVKAADEWAGIKQEFGIASNKELKKIIGQVRD
QAEHLKTAVQMAVFIHNKKRKGGIGGYSAGERIVDIIAT
Ligand information
Ligand IDSJY
InChIInChI=1S/C17H12O3S/c1-11-4-6-15-13(9-11)14(10-17(18)19)16(20-15)7-5-12-3-2-8-21-12/h2-4,6,8-9H,10H2,1H3,(H,18,19)
InChIKeyIEIHBCBAJNGRHJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)c(c(o2)C#Cc3cccs3)CC(=O)O
CACTVS 3.385Cc1ccc2oc(C#Cc3sccc3)c(CC(O)=O)c2c1
FormulaC17 H12 O3 S
Name2-[5-methyl-2-(2-thiophen-2-ylethynyl)-1-benzofuran-3-yl]ethanoic acid
ChEMBL
DrugBank
ZINC
PDB chain6w42 Chain A Residue 307 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6w42 HIV Integrase core domain in complex with inhibitor (5-methyl-1-benzofuran-3-yl)acetic acid
Resolution2.26 Å
Binding residue
(original residue number in PDB)		Q95 E96 A98 Y99 L102 T125 A128 A129
Binding residue
(residue number reindexed from 1)		Q39 E40 A42 Y43 L46 T69 A72 A73
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:6w42, PDBe:6w42, PDBj:6w42
PDBsum6w42
PubMed
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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