Structure of PDB 3kuw Chain B Binding Site BS02

Receptor Information
>3kuw Chain B (length=133) Species: 29303 (Streptantibioticus cattleyicolor) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRVGERFTHDFVVPPHKTVRHLYPESPEFAEFPEVFASGFMVGLMEWACV
RAMAPYLEPGEGSLGTAICVTHTAATPPGLTVTVTAELRSVEGRRLSWRV
SAHDGVDEIGSGTHERAVIHLEKFNAKVRQKTP
Ligand information
Ligand IDFAH
InChIInChI=1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)
InChIKeyQEWYKACRFQMRMB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC(=O)CF
OpenEye OEToolkits 1.7.0C(C(=O)O)F
ACDLabs 12.01FCC(=O)O
FormulaC2 H3 F O2
Namefluoroacetic acid
ChEMBLCHEMBL509273
DrugBank
ZINCZINC000004658594
PDB chain3kuw Chain B Residue 140 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3kuw Structural basis for the activity and substrate specificity of fluoroacetyl-CoA thioesterase FlK.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		E50 G69 A71 I72 H118
Binding residue
(residue number reindexed from 1)		E46 G65 A67 I68 H114
Annotation score5
Enzymatic activity
Enzyme Commision number 3.1.2.29: fluoroacetyl-CoA thioesterase.
Gene Ontology
Molecular Function
GO:0016289 acyl-CoA hydrolase activity
GO:0016787 hydrolase activity
GO:0042803 protein homodimerization activity

View graph for
Molecular Function
External links
PDB RCSB:3kuw, PDBe:3kuw, PDBj:3kuw
PDBsum3kuw
PubMed20430898
UniProtQ1EMV2|FLK_STRCT Fluoroacetyl-CoA thioesterase (Gene Name=flK)

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