Structure of PDB 6vx2 Chain A Binding Site BS01

Receptor Information
>6vx2 Chain A (length=141) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAG
RWPVKTVHTDNGSNFTSTTVKAACEWAGIKQEFGIESMNKELKKIIGQVR
DQAEHLKTAVQMAVFIHNKKRKGGIGGYSAGERIVDIIATD
Ligand information
Ligand IDRQG
InChIInChI=1S/C11H10O3/c1-7-2-3-10-9(4-7)8(6-14-10)5-11(12)13/h2-4,6H,5H2,1H3,(H,12,13)
InChIKeyDUMCTHVOZLFMDK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc2occ(CC(O)=O)c2c1
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)c(co2)CC(=O)O
ACDLabs 12.01C(Cc2c1cc(C)ccc1oc2)(O)=O
FormulaC11 H10 O3
Name(5-methyl-1-benzofuran-3-yl)acetic acid
ChEMBL
DrugBank
ZINCZINC000008028739
PDB chain6vx2 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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PDB6vx2 HIV Integrase core domain in complex with inhibitor (5-methyl-1-benzofuran-3-yl)acetic acid
Resolution2.4 Å
Binding residue
(original residue number in PDB)		Q95 Y99 T125 A129
Binding residue
(residue number reindexed from 1)		Q39 Y43 T69 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:6vx2, PDBe:6vx2, PDBj:6vx2
PDBsum6vx2
PubMed
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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