Structure of PDB 1gyy Chain A Binding Site BS01

Receptor Information
>1gyy Chain A (length=76) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PHIDIKCFPRELDEQQKAALAADITDVIIRHLNSKDSSISIALQQIQPES
WQAIWDAEIAPQMEALIKKPGYSMNA
Ligand information
Ligand IDFHC
InChIInChI=1S/C9H7FO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-5,11H,(H,12,13)/p-1/b8-5+
InChIKeySBIZDOWXYPNTOJ-VMPITWQZSA-M
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1\C=C(/C(=O)[O-])\F)O
ACDLabs 10.04[O-]C(=O)C(/F)=C\c1ccc(O)cc1
CACTVS 3.341Oc1ccc(cc1)\C=C(F)/C([O-])=O
CACTVS 3.341Oc1ccc(cc1)C=C(F)C([O-])=O
OpenEye OEToolkits 1.5.0c1cc(ccc1C=C(C(=O)[O-])F)O
FormulaC9 H6 F O3
Name2-FLUORO-3-(4-HYDROXYPHENYL)-2E-PROPENEOATE;
(E)-2-FLUORO-P-HYDROXYCINNAMATE
ChEMBL
DrugBankDB02384
ZINC
PDB chain1gyy Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1gyy The Crystal Structure of Ydce, a 4-Oxalocrotonate Tautomerase Homologue from Escherichia Coli, Confirms the Structural Basis for Oligomer Diversity
Resolution1.35 Å
Binding residue
(original residue number in PDB)		P1 S38
Binding residue
(residue number reindexed from 1)		P1 S38
Annotation score1
Binding affinityMOAD: Ki=230uM
PDBbind-CN: -logKd/Ki=3.64,Ki=230uM
Enzymatic activity
Enzyme Commision number 5.3.2.-
Gene Ontology
Molecular Function
GO:0016853 isomerase activity
GO:0016862 intramolecular oxidoreductase activity, interconverting keto- and enol-groups
GO:0042803 protein homodimerization activity
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Cellular Component
External links
PDB RCSB:1gyy, PDBe:1gyy, PDBj:1gyy
PDBsum1gyy
PubMed12356301
UniProtP31992|PPTA_ECOLI Tautomerase PptA (Gene Name=pptA)

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