Structure of PDB 6w0u Chain A Binding Site BS01

Receptor Information
>6w0u Chain A (length=138) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRW
PVKTVHTDNGSNFTSTTVKAACEWAGIKQEFGIPSMNKELKKIIGQVRDQ
AEHLKTAVQMAVFIHNKKRKGGIGGYSAGERIVDIIAT
Ligand information
Ligand IDS0Y
InChIInChI=1S/C13H10O3/c1-3-11-10(7-13(14)15)9-6-8(2)4-5-12(9)16-11/h1,4-6H,7H2,2H3,(H,14,15)
InChIKeyAXEQPNQJJUVTJZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)c(c(o2)C#C)CC(=O)O
CACTVS 3.385Cc1ccc2oc(C#C)c(CC(O)=O)c2c1
FormulaC13 H10 O3
Name2-(2-ethynyl-5-methyl-1-benzofuran-3-yl)ethanoic acid
ChEMBL
DrugBank
ZINC
PDB chain6w0u Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6w0u HIV Integrase core domain in complex with inhibitor
Resolution2.19 Å
Binding residue
(original residue number in PDB)		Q95 Y99 L102 T125 A129
Binding residue
(residue number reindexed from 1)		Q37 Y41 L44 T67 A71
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:6w0u, PDBe:6w0u, PDBj:6w0u
PDBsum6w0u
PubMed
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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