Structure of PDB 3ao5 Chain B Binding Site BS04

Receptor Information
>3ao5 Chain B (length=140) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAG
RWPVKTVHTDNGSNFTGATVRAACDWAGIKQEDGSMNKELKKIIGQVRDQ
AEHLKTAVQMAVFIHNHKRKGGIGGYSAGERIVDIIATDI
Ligand information
Ligand IDBBY
InChIInChI=1S/C11H10BrN3O2/c1-15-8(4-10(13)14-15)6-2-7(12)11-9(3-6)16-5-17-11/h2-4H,5H2,1H3,(H2,13,14)
InChIKeyOZBMCGHXSVNTHG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cn1nc(N)cc1c2cc(Br)c3OCOc3c2
OpenEye OEToolkits 1.7.0Cn1c(cc(n1)N)c2cc3c(c(c2)Br)OCO3
ACDLabs 12.01Brc1cc(cc2OCOc12)c3cc(nn3C)N
FormulaC11 H10 Br N3 O2
Name5-(7-bromo-1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazol-3-amine
ChEMBL
DrugBank
ZINCZINC000064746424
PDB chain3ao5 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]
PDB3ao5 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 S195 G197 E198 V201
Binding residue
(residue number reindexed from 1)		H117 R119 S127 G129 E130 V133
Annotation score1
Binding affinityMOAD: Kd=5.9mM
PDBbind-CN: -logKd/Ki=2.23,Kd=5.9mM
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:3ao5, PDBe:3ao5, PDBj:3ao5
PDBsum3ao5
PubMed21275048
UniProtQ72498

[Back to BioLiP]