Structure of PDB 1vj0 Chain A Binding Site BS01

Receptor Information

>1vj0 Chain A (length=366) Species: 2336 (Thermotoga maritima)

MGLKAHAMVLEKFNQPLVYKEFEISDIPRGSILVEILSAGVCGSDVHMFR
GEDPRVPLPIILGHEGAGRVVEVNGEKRDLNGELLKPGDLIVWNRGITCG
ECYWCKVSKEPYLCPNRKVYGINRGCSEYPHLRGCYSSHIVLDPETDVLK
VSEKDDLDVLAMAMCSGATAYHAFDEYPESFAGKTVVIQGAGPLGLFGVV
IARSLGAENVIVIAGSPNRLKLAEEIGADLTLNRRETSVEERRKAIMDIT
HGRGADFILEATGDSRALLEGSELLRRGGFYSVAGVAVPQDPVPFKVYEW
LVLKNATFKGIWVSDTSHFVKTVSITSRNYQLLSKLITHRLPLKEANKAL
ELMESREALKVILYPE

Ligand information

• Ligand ID: ZN
• InChI: InChI=1S/Zn/q+2
• InChIKey: PTFCDOFLOPIGGS-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Zn++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Zn+2]
• Formula: Zn
• Name: ZINC ION
• ChEMBL: CHEMBL1236970
• DrugBank: DB14532
• PDB chain: 1vj0 Chain A Residue 400

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1vj0 Crystal structure of Alcohol dehydrogenase (TM0436) from Thermotoga maritima at 2.00 A resolution
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): C100 C103 C106 C115
• Binding residue (residue number reindexed from 1): C99 C102 C105 C114
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): C43 G44 S45 H48 H65 E66 C100 C103 C106 C115 K119 C166 T170 K361
• Catalytic site (residue number reindexed from 1): C42 G43 S44 H47 H64 E65 C99 C102 C105 C114 K118 C165 T169 K360
• Enzyme Commision number: 1.1.1.1: alcohol dehydrogenase.

Gene Ontology

Molecular Function

• GO:0016491 oxidoreductase activity
• GO:0046872 metal ion binding

External links

• PDB: RCSB:1vj0, PDBe:1vj0, PDBj:1vj0
• PDBsum: 1vj0
• UniProt: Q9WYR7