Structure of PDB 4ure Chain B Binding Site BS01

Receptor Information

>4ure Chain B (length=248) Species: 76114 (Aromatoleum aromaticum EbN1)

MLLEGKTALVTGAGNGIGRTIALTYAAEGANVVVSDISDEWGRETLALIE
GKGGKAVFQHADTAHPEDHDELIAAAKRAFGRLDIACNNAGISGEFTPTA
ETTDAQWQRVIGINLSGVFYGVRAQIRAMLETGGGAIVNISSIAGQIGIE
GITPYTAAKHGVVGLTKTVAWEYGSKGIRINSVGPAFINTTLVQNVPLET
RRQLEQMHALRRLGETEEVANLVAWLSSDKASFVTGSYYAVDGGYLAR

Ligand information

• Ligand ID: 1PS
• InChI: InChI=1S/C8H11NO3S/c10-13(11,12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
• InChIKey: REEBJQTUIJTGAL-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [O-][S](=O)(=O)CCC[n+]1ccccc1
  ACDLabs 10.04: [O-]S(=O)(=O)CCC[n+]1ccccc1
  OpenEye OEToolkits 1.5.0: c1cc[n+](cc1)CCCS(=O)(=O)[O-]
• Formula: C8 H11 N O3 S
• Name: 3-PYRIDINIUM-1-YLPROPANE-1-SULFONATE;
  1-(3-SULFOPROPYL) PYRIDINIUM;
  PPS
• PDB chain: 4ure Chain B Residue 1250

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4ure Molecular Genetic and Crystal Structural Analysis of 1-(4-Hydroxyphenyl)-Ethanol Dehydrogenase from 'Aromatoleum Aromaticum' Ebn1.
• Resolution: 1.4 Å
• Binding residue (original residue number in PDB): N15 G16 I17 N89 G91 Y155 P185 A186
• Binding residue (residue number reindexed from 1): N15 G16 I17 N89 G91 Y155 P185 A186
• 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:4ure, PDBe:4ure, PDBj:4ure
• PDBsum: 4ure
• PubMed: 26488297
• UniProt: Q5P8S7