Structure of PDB 3ao2 Chain B Binding Site BS02

Receptor Information
>3ao2 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
RWPVKTVHTDNGSNFTGATVRAACDWAGIKQESMNKELKKIIGQVRDQAE
HLKTAVQMAVFIHNHKRGYSAGERIVDIIATDIQ
Ligand information
Ligand IDAVX
InChIInChI=1S/C11H10BrN3O2/c1-15-10(13)4-8(14-15)6-2-7(12)11-9(3-6)16-5-17-11/h2-4H,5,13H2,1H3
InChIKeyCYGCZVZRSOGLAB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cn1nc(cc1N)c2cc(Br)c3OCOc3c2
OpenEye OEToolkits 1.7.0Cn1c(cc(n1)c2cc3c(c(c2)Br)OCO3)N
ACDLabs 12.01Brc1cc(cc2OCOc12)c3nn(c(N)c3)C
FormulaC11 H10 Br N3 O2
Name3-(7-bromo-1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazol-5-amine
ChEMBLCHEMBL1614842
DrugBank
ZINCZINC000064746566
PDB chain3ao2 Chain B 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]
PDB3ao2 Fragment-based design of ligands targeting a novel site on the integrase enzyme of human immunodeficiency virus 1
Resolution1.8 Å
Binding residue
(original residue number in PDB)		H185 R187 G197 E198 V201
Binding residue
(residue number reindexed from 1)		H115 R117 G122 E123 V126
Annotation score1
Binding affinityMOAD: Kd=0.17mM
PDBbind-CN: -logKd/Ki=3.77,Kd=0.17mM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3ao2, PDBe:3ao2, PDBj:3ao2
PDBsum3ao2
PubMed21275048
UniProtP04585|POL_HV1H2 Gag-Pol polyprotein (Gene Name=gag-pol)

[Back to BioLiP]