Structure of PDB 7xri Chain A Binding Site BS01

Receptor Information
>7xri Chain A (length=256) Species: 1579 (Lactobacillus acidophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTTENLYFQGSMSRITIERDGLTLVGDREEPFGEIYDMAILMHGFTANRN
TPLLRQIADNLRDENVASVRFDFNGHGESDGAFEDMTVCNEIADAQKILE
YVRTDPHVRNIFLVGHAQGGVVASMLAGLYPDIVKKVVLLAPAAQLKDDA
LNGDTQGATYNPEHIPAAIPFHGKKLGGFYLRTAQVLPIYEIAKHYTNPV
SIIVGSNDQVVAPKYSKKYDEVYENSELHMVPDADHSFTGQYKDSAVDLT
AEFLKP
Ligand information
Ligand IDZYC
InChIInChI=1S/C12H14O4/c1-3-16-12(14)7-5-9-4-6-10(13)11(8-9)15-2/h4-8,13H,3H2,1-2H3/b7-5+
InChIKeyATJVZXXHKSYELS-FNORWQNLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCOC(=O)C=Cc1ccc(c(c1)OC)O
OpenEye OEToolkits 1.7.0CCOC(=O)/C=C/c1ccc(c(c1)OC)O
CACTVS 3.370CCOC(=O)\C=C\c1ccc(O)c(OC)c1
CACTVS 3.370CCOC(=O)C=Cc1ccc(O)c(OC)c1
ACDLabs 12.01O=C(OCC)\C=C\c1cc(OC)c(O)cc1
FormulaC12 H14 O4
Nameethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;
ethyl ferulate
ChEMBLCHEMBL286796
DrugBankDB11285
ZINCZINC000000160496
PDB chain7xri Chain A Residue 301 [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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PDB7xri Feruloyl Esterase ( La Fae) from Lactobacillus acidophilus : Structural Insights and Functional Characterization for Application in Ferulic Acid Production.
Resolution2.19 Å
Binding residue
(original residue number in PDB)		G33 F34 A106 Q107 L135 D138 T144 Y169 H225
Binding residue
(residue number reindexed from 1)		G44 F45 A117 Q118 L146 D149 T155 Y180 H236
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.1.-
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0052689 carboxylic ester hydrolase activity

View graph for
Molecular Function
External links
PDB RCSB:7xri, PDBe:7xri, PDBj:7xri
PDBsum7xri
PubMed37446348
UniProtQ5FI30

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