Structure of PDB 3ao4 Chain A Binding Site BS01

Receptor Information
>3ao4 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]
SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAG
RWPVKTVHTDNGSNFTGATVRAACDWAGIKQEIESMNKELKKIIGQVRDQ
AEHLKTAVQMAVFIHNHKRKGGIGGYSAGERIVDIIATD
Ligand information
Ligand ID833
InChIInChI=1S/C11H11N3O2/c1-14-11(12)5-8(13-14)7-2-3-9-10(4-7)16-6-15-9/h2-5H,6,12H2,1H3
InChIKeyAHTNDUQVQKCVGH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O1c2ccc(cc2OC1)c3nn(c(N)c3)C
OpenEye OEToolkits 1.7.0Cn1c(cc(n1)c2ccc3c(c2)OCO3)N
CACTVS 3.370Cn1nc(cc1N)c2ccc3OCOc3c2
FormulaC11 H11 N3 O2
Name3-(1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazol-5-amine
ChEMBL
DrugBank
ZINC
PDB chain3ao4 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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PDB3ao4 Fragment-based design of ligands targeting a novel site on the integrase enzyme of human immunodeficiency virus 1
Resolution1.95 Å
Binding residue
(original residue number in PDB)		H185 G197 E198
Binding residue
(residue number reindexed from 1)		H117 G129 E130
Annotation score1
Binding affinityMOAD: Kd=8.5mM
PDBbind-CN: -logKd/Ki=2.07,Kd=8.5mM
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:3ao4, PDBe:3ao4, PDBj:3ao4
PDBsum3ao4
PubMed21275048
UniProtQ72498

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