Structure of PDB 3vq5 Chain A Binding Site BS02

Receptor Information
>3vq5 Chain A (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
RWPVKTVHTDNGSNFTGATVRAACDWAGIKQEESMNKELKKIIGQVRDQA
EHLKTAVQMAVFIHNHKRGYSAGERIVDIIATD
Ligand information
Ligand IDMMJ
InChIInChI=1S/C12H14N2S/c1-9-11(8-13-2)15-12(14-9)10-6-4-3-5-7-10/h3-7,13H,8H2,1-2H3
InChIKeyGFAGRBRYZWAUSV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(sc(n1)c2ccccc2)CNC
CACTVS 3.370CNCc1sc(nc1C)c2ccccc2
ACDLabs 12.01n1c(c(sc1c2ccccc2)CNC)C
FormulaC12 H14 N2 S
NameN-methyl-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanamine
ChEMBL
DrugBank
ZINCZINC000004271708
PDB chain3vq5 Chain B Residue 307 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3vq5 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 G197 E198
Binding residue
(residue number reindexed from 1)		H116 G123 E124
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:3vq5, PDBe:3vq5, PDBj:3vq5
PDBsum3vq5
PubMed23139382
UniProtQ72498

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