Structure of PDB 3ao3 Chain A Binding Site BS01

Receptor Information
>3ao3 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]
SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAG
RWPVKTVHTDNGSNFTGATVRAACDWAGIKQEESMNKELKKIIGQVRDQA
EHLKTAVQMAVFIHNHKRKGGGYSAGERIVDIIATDIQ
Ligand information
Ligand IDBMC
InChIInChI=1S/C12H10N2O4/c1-14-9(12(15)16)5-8(13-14)7-2-3-10-11(4-7)18-6-17-10/h2-5H,6H2,1H3,(H,15,16)
InChIKeyOFBLUTIPOCAQPA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cn1nc(cc1C(O)=O)c2ccc3OCOc3c2
ACDLabs 12.01O=C(O)c1cc(nn1C)c2ccc3OCOc3c2
OpenEye OEToolkits 1.7.0Cn1c(cc(n1)c2ccc3c(c2)OCO3)C(=O)O
FormulaC12 H10 N2 O4
Name3-(1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazole-5-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000026420154
PDB chain3ao3 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ao3 Fragment-based design of ligands targeting a novel site on the integrase enzyme of human immunodeficiency virus 1
Resolution1.9 Å
Binding residue
(original residue number in PDB)		H185 R187 S195 G197 E198
Binding residue
(residue number reindexed from 1)		H116 R118 S124 G126 E127
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.13.2: exoribonuclease H.
3.1.26.13: retroviral ribonuclease H.
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:3ao3, PDBe:3ao3, PDBj:3ao3
PDBsum3ao3
PubMed21275048
UniProtQ72498

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