Structure of PDB 2wtn Chain A Binding Site BS01

Receptor Information
>2wtn Chain A (length=249) Species: 43305 (Butyrivibrio proteoclasticus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMYIDCDGIKLNAYLDMPKNNPEKCPLCIIIHGFTGHSEERHIVAVQETL
NEIGVATLRADMYGHGKSDGKFEDHTLFKWLTNILAVVDYAKKLDFVTDI
YMAGHSQGGLSVMLAAAMERDIIKALIPLSPAAMIPEIARTGELLGLKFD
PENIPDELDAWDGRKLKGNYVRVAQTIRVEDFVDKYTKPVLIVHGDQDEA
VPYEASVAFSKQYKNCKLVTIPGDTHCYDHHLELVTEAVKEFMLEQIAK
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 chain2wtn Chain A Residue 1250 [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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PDB2wtn Structural and Functional Characterization of a Promiscuous Feruloyl Esterase (Est1E) from the Rumen Bacterium Butyrivibrio Proteoclasticus.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		G32 F33 T34 S105 Q106 W160
Binding residue
(residue number reindexed from 1)		G33 F34 T35 S106 Q107 W161
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) S105 Q106 P127
Catalytic site (residue number reindexed from 1) S106 Q107 P128
Enzyme Commision number ?
External links