Structure of PDB 4urf Chain A Binding Site BS04

Receptor Information

>4urf Chain A (length=248) Species: 76114 (Aromatoleum aromaticum EbN1)

MLLEGKTALVTGAGNGIGRTIALTYAAEGANVVVSDISDEWGRETLALIE
GKGGKAVFQHADTAHPEDHDELIAAAKRAFGRLDIACNNAGISGEFTPTA
ETTDAQWQRVIGINLSGVFYGVRAQIRAMLETGGGAIVNISSIAGQIGIE
GITPYTAAKHGVVGLTKTVAWEYGSKGIRINSVGPAFINTTLVQNVPLET
RRQLEQMHALRRLGETEEVANLVAWLSSDKASFVTGSYYAVDGGYLAR

Ligand information

• Ligand ID: MG
• InChI: InChI=1S/Mg/q+2
• InChIKey: JLVVSXFLKOJNIY-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Mg+2]
  CACTVS 3.341: [Mg++]
• Formula: Mg
• Name: MAGNESIUM ION
• DrugBank: DB01378
• PDB chain: 4urf Chain A Residue 1256

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4urf Molecular Genetic and Crystal Structural Analysis of 1-(4-Hydroxyphenyl)-Ethanol Dehydrogenase from 'Aromatoleum Aromaticum' Ebn1.
• Resolution: 1.1 Å
• Binding residue (original residue number in PDB): S237 Y238
• Binding residue (residue number reindexed from 1): S237 Y238
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): G16 S142 I152 Y155 K159
• Catalytic site (residue number reindexed from 1): G16 S142 I152 Y155 K159
• Enzyme Commision number: 1.1.1.311: (S)-1-phenylethanol dehydrogenase.

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0016491 oxidoreductase activity
• GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
• GO:0046872 metal ion binding

External links

• PDB: RCSB:4urf, PDBe:4urf, PDBj:4urf
• PDBsum: 4urf
• PubMed: 26488297
• UniProt: Q5P8S7