Structure of PDB 3pfc Chain A Binding Site BS01

Receptor Information
>3pfc Chain A (length=250) Species: 33959 (Lactobacillus johnsonii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLYFQGMATITLERDGLQLVGTREEPFGEIYDMAIIFHGFTANRNTSLLR
EIANSLRDENIASVRFDFNGHGDSDGKFENMTVLNEIEDANAILNYVKTD
PHVRNIYLVGHAQGGVVASMLAGLYPDLIKKVVLLAPAATLKGDALEGNT
QGVTYNPDHIPDRLPFKDLTLGGFYLRIAQQLPIYEVSAQFTKPVCLIHG
TDDTVVSPNASKKYDQIYQNSTLHLIEGADHCFSDSYQKNAVNLTTDFLQ
Ligand information
Ligand IDFER
InChIInChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
InChIKeyKSEBMYQBYZTDHS-HWKANZROSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1cc(ccc1O)\C=C\C(=O)O
OpenEye OEToolkits 1.5.0COc1cc(ccc1O)C=CC(=O)O
CACTVS 3.341COc1cc(\C=C\C(O)=O)ccc1O
ACDLabs 10.04O=C(O)\C=C\c1cc(OC)c(O)cc1
CACTVS 3.341COc1cc(C=CC(O)=O)ccc1O
FormulaC10 H10 O4
Name3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOIC ACID;
FERULIC ACID
ChEMBLCHEMBL32749
DrugBankDB07767
ZINCZINC000000058258
PDB chain3pfc Chain A Residue 250 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3pfc An Inserted alpha/beta Subdomain Shapes the Catalytic Pocket of Lactobacillus johnsonii Cinnamoyl Esterase
Resolution1.75 Å
Binding residue
(original residue number in PDB)		G33 F34 A106 Q107 L135 D138 T144 Q145 Y169 H225
Binding residue
(residue number reindexed from 1)		G39 F40 A112 Q113 L141 D144 T150 Q151 Y175 H231
Annotation score4
Enzymatic activity
Enzyme Commision number 3.1.1.-
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity

View graph for
Molecular Function
External links
PDB RCSB:3pfc, PDBe:3pfc, PDBj:3pfc
PDBsum3pfc
PubMed21876742
UniProtD3YEX6

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