Structure of PDB 3vqe Chain B Binding Site BS01

Receptor Information
>3vqe Chain B (length=133) 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
HLKTAVQMAVFIHNHKRGYSAGERIVDIIATDI
Ligand information
Ligand IDFMQ
InChIInChI=1S/C11H11FN2O/c1-8-9(7-15)6-13-14(8)11-4-2-10(12)3-5-11/h2-6,15H,7H2,1H3
InChIKeyQJPGMVFNIWHOIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(cnn1c2ccc(cc2)F)CO
CACTVS 3.370Cc1n(ncc1CO)c2ccc(F)cc2
ACDLabs 12.01Fc1ccc(cc1)n2ncc(c2C)CO
FormulaC11 H11 F N2 O
Name[1-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]methanol
ChEMBLCHEMBL2326883
DrugBank
ZINCZINC000000161957
PDB chain3vqe Chain B Residue 306 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3vqe Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification?
Resolution1.7 Å
Binding residue
(original residue number in PDB)		H185 R187 S195 G197 E198 V201
Binding residue
(residue number reindexed from 1)		H115 R117 S120 G122 E123 V126
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
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Biological Process
External links
PDB RCSB:3vqe, PDBe:3vqe, PDBj:3vqe
PDBsum3vqe
PubMed23139382
UniProtQ72498

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