Structure of PDB 3ao1 Chain B Binding Site BS01

Receptor Information
>3ao1 Chain B (length=142) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAG
RWPVKTVHTDNGSNFTSTTVKAACDWAGIKQEGVIESMNKELKKIIGQVR
DQAEHLKTAVQMAVFIHNHKRKGGIGGYSAGERIVDIIATDI
Ligand information
Ligand IDBZX
InChIInChI=1S/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,4H2
InChIKeyLUSZGTFNYDARNI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc2c(cc1O)OCO2
CACTVS 3.370Oc1ccc2OCOc2c1
ACDLabs 12.01O1c2ccc(O)cc2OC1
FormulaC7 H6 O3
Name1,3-benzodioxol-5-ol
ChEMBLCHEMBL1517998
DrugBank
ZINCZINC000000164504
PDB chain3ao1 Chain A Residue 213 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ao1 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)		G106 R107 P109
Binding residue
(residue number reindexed from 1)		G50 R51 P53
Annotation score4
Binding affinityMOAD: Kd=5.5mM
PDBbind-CN: -logKd/Ki=2.26,Kd=5.5mM
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:3ao1, PDBe:3ao1, PDBj:3ao1
PDBsum3ao1
PubMed21275048
UniProtQ72498

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