Structure of PDB 3ao3 Chain B Binding Site BS01

Receptor Information
>3ao3 Chain B (length=134) 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
EHLKTAVQMAVFIHNHKRGYSAGERIVDIIATDI
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
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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)		R107 W108 P109
Binding residue
(residue number reindexed from 1)		R51 W52 P53
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3ao3, PDBe:3ao3, PDBj:3ao3
PDBsum3ao3
PubMed21275048
UniProtQ72498

[Back to BioLiP]