Structure of PDB 3ovn Chain A Binding Site BS03

Receptor Information
>3ovn Chain A (length=143) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLA
GRWPVKTVHTDNGSNFTSTTVKAACDWAGIKQEDGIPESMNKELKKIIGQ
VRDQAEHLKTAVQMAVFIHNHKRKGGIGGYSAGERIVDIIATD
Ligand information
Ligand IDMPV
InChIInChI=1S/C8H9N3S/c1-11-8(9)5-6(10-11)7-3-2-4-12-7/h2-5H,9H2,1H3
InChIKeyNFTITKUYTQZKIZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cn1c(cc(n1)c2cccs2)N
CACTVS 3.370Cn1nc(cc1N)c2sccc2
ACDLabs 12.01n1n(c(N)cc1c2sccc2)C
FormulaC8 H9 N3 S
Name1-methyl-3-(thiophen-2-yl)-1H-pyrazol-5-amine
ChEMBLCHEMBL1615094
DrugBank
ZINCZINC000000094695
PDB chain3ovn Chain B Residue 213 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ovn 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)		R107 W108 P109 I204
Binding residue
(residue number reindexed from 1)		R52 W53 P54 I140
Annotation score1
Binding affinityMOAD: Kd=2.8mM
PDBbind-CN: -logKd/Ki=2.55,Kd=2.8mM
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:3ovn, PDBe:3ovn, PDBj:3ovn
PDBsum3ovn
PubMed21275048
UniProtQ72498

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