Structure of PDB 3nx2 Chain A Binding Site BS01

Receptor Information
>3nx2 Chain A (length=162) Species: 418698 (Enterobacter sp. Px6-4) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DKHDLSGFVGKHLVYTYDNGWNYEIYVKNDNTIDYRIHSGLVGNRWVKDQ
EAYIVRVGESIYKISWTEPTGTDVSLIVNLGDSLFHGTIFFPRWVMNNPE
PTVCFQNDHIPLMNSYREAGPAYPTEVIDEFATITFVRDCGANNESVIAC
AASELPKNFPDN
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 chain3nx2 Chain A Residue 169 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3nx2 Structural Basis of Enzymatic Activity for the Ferulic Acid Decarboxylase (FADase) from Enterobacter sp. Px6-4
Resolution2.01 Å
Binding residue
(original residue number in PDB)		Y21 Y27 V46 E134
Binding residue
(residue number reindexed from 1)		Y17 Y23 V42 E130
Annotation score4
Enzymatic activity
Enzyme Commision number 4.1.1.-
Gene Ontology
Molecular Function
GO:0016831 carboxy-lyase activity

View graph for
Molecular Function
External links
PDB RCSB:3nx2, PDBe:3nx2, PDBj:3nx2
PDBsum3nx2
PubMed21283705
UniProtC6F3U5

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