Structure of PDB 8iyb Chain A Binding Site BS01

Receptor Information
>8iyb Chain A (length=275) Species: 75750 (Aspergillus sydowii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATLSQVLDFGNNPGDNEMWIYVPDQLAANPAVIVALHGCLGSAEGYYSEV
QDLPPAADENGFILVYPGSNDDFHCWDVATAESLTHDGGSDSRSIVNMVQ
YTLDKYSGDSSKVFTTGSSSGAMMSLVLAAAYPDVFSGVAAYSGVPYGCL
RGSPGSSPFTADQACANGEVSRTAQEWKDEVKMAWPGYNGTYPKVQVWHG
TADSVISPNNFDEEVKQWSAVFGVNVTKEEQDSPLDGYTRSIFGDGSHFE
AYLAEGVGHVVPTQVDSTLRWFGLI
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 chain8iyb Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8iyb Structural insights into the molecular mechanisms of substrate recognition and hydrolysis by feruloyl esterase from Aspergillus sydowii.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		G38 C39 S119 S120 S156 S157 P158 Q163 A166 V205 I206
Binding residue
(residue number reindexed from 1)		G38 C39 S119 S120 S156 S157 P158 Q163 A166 V205 I206
Annotation score4
Enzymatic activity
Enzyme Commision number 3.1.1.-
3.1.1.72: acetylxylan esterase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0046555 acetylxylan esterase activity
GO:0052689 carboxylic ester hydrolase activity
Biological Process
GO:0000272 polysaccharide catabolic process
GO:0045493 xylan catabolic process
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8iyb, PDBe:8iyb, PDBj:8iyb
PDBsum8iyb
PubMed37783244
UniProtA0A1L9T9J3

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