Structure of PDB 3p3i Chain A Binding Site BS01

Receptor Information
>3p3i Chain A (length=135) Species: 29303 (Streptantibioticus cattleyicolor) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KDGMRVGERFTHDFVVPPHKTVRHLYPESPEFAEAPEVFATGFMVGLMEW
ACVRAMAPYLEPGEGSLGTAICVTHTAATPPGLTVTVTAELRSVEGRRLS
WRVSAHDGVDEIGSGTHERAVIHLEKFNAKVRQKT
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 chain3p3i Chain A Residue 140 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3p3i Structural and biochemical studies of a fluoroacetyl-CoA-specific thioesterase reveal a molecular basis for fluorine selectivity.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		E50 L68 R120
Binding residue
(residue number reindexed from 1)		E49 L67 R119
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:3p3i, PDBe:3p3i, PDBj:3p3i
PDBsum3p3i
PubMed20836570
UniProtQ1EMV2|FLK_STRCT Fluoroacetyl-CoA thioesterase (Gene Name=flK)

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