Structure of PDB 7l2y Chain AAA Binding Site BS01

Receptor Information
>7l2y Chain AAA (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]
SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAG
RWPVKTVHTDNGSNFTSTTVKAACEWAGIKQEFGISNKELKKIIGQVRDQ
AEHLKTAVQMAVFIHNKKRKGGIGGYSAGERIVDIIATD
Ligand information
Ligand IDXHY
InChIInChI=1S/C20H14O5/c1-12-2-8-17-15(10-12)16(11-19(21)22)18(25-17)9-5-13-3-6-14(7-4-13)20(23)24/h2-4,6-8,10H,11H2,1H3,(H,21,22)(H,23,24)
InChIKeyZUPRDSGKERROAH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1(ccc(C(O)=O)cc1)C#Cc2oc3c(c2CC(O)=O)cc(C)cc3
CACTVS 3.385Cc1ccc2oc(C#Cc3ccc(cc3)C(O)=O)c(CC(O)=O)c2c1
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)c(c(o2)C#Cc3ccc(cc3)C(=O)O)CC(=O)O
FormulaC20 H14 O5
Name4-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}benzoic acid
ChEMBL
DrugBank
ZINC
PDB chain7l2y Chain AAA Residue 309 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7l2y HIV Integrase core domain in complex with inhibitor
Resolution1.982 Å
Binding residue
(original residue number in PDB)		Q95 E96 Y99 T125 A129
Binding residue
(residue number reindexed from 1)		Q39 E40 Y43 T69 A73
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003676 nucleic acid binding
Biological Process
GO:0015074 DNA integration

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:7l2y, PDBe:7l2y, PDBj:7l2y
PDBsum7l2y
PubMed
UniProtF2WR52

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