Structure of PDB 1rjw Chain D Binding Site BS04

Receptor Information

>1rjw Chain D (length=339) Species: 1422 (Geobacillus stearothermophilus)

MKAAVVEQFKEPLKIKEVEKPTISYGEVLVRIKACGVCHTDLHAAHGDWP
VKPKLPLIPGHEGVGIVEEVGPGVTHLKVGDRVGIPWLYSACGHCDYCLS
GQETLCEHQKNAGYSVDGGYAEYCRAAADYVVKIPDNLSFEEAAPIFCAG
VTTYKALKVTGAKPGEWVAIYGIGGLGHVAVQYAKAMGLNVVAVDIGDEK
LELAKELGADLVVNPLKEDAAKFMKEKVGGVHAAVVTAVSKPAFQSAYNS
IRRGGACVLVGLPPEEMPIPIFDTVLNGIKIIGSIVGTRKDLQEALQFAA
EGKVKTIIEVQPLEKINEVFDRMLKGQINGRVVLTLEDK

Ligand information

• Ligand ID: ETF
• InChI: InChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2
• InChIKey: RHQDFWAXVIIEBN-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: OCC(F)(F)F
  ACDLabs 10.04: FC(F)(F)CO
  OpenEye OEToolkits 1.5.0: C(C(F)(F)F)O
• Formula: C2 H3 F3 O
• Name: TRIFLUOROETHANOL
• ChEMBL: CHEMBL116675
• DrugBank: DB03226
• ZINC: ZINC000003860799
• PDB chain: 1rjw Chain D Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1rjw Crystal Structure and Amide H/D Exchange of Binary Complexes of Alcohol Dehydrogenase from Bacillus stearothermophilus: Insight into Thermostability and Cofactor Binding
• Resolution: 2.35 Å
• Binding residue (original residue number in PDB): D219 A220 S246
• Binding residue (residue number reindexed from 1): D219 A220 S246
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): C38 H39 T40 H43 H61 E62 C92 C95 C98 C106 K110 C148 T152 R331
• Catalytic site (residue number reindexed from 1): C38 H39 T40 H43 H61 E62 C92 C95 C98 C106 K110 C148 T152 R331
• Enzyme Commision number: 1.1.1.1: alcohol dehydrogenase.

Gene Ontology

Molecular Function

• GO:0004022 alcohol dehydrogenase (NAD+) activity
• GO:0008270 zinc ion binding
• GO:0016491 oxidoreductase activity
• GO:0046872 metal ion binding

External links

• PDB: RCSB:1rjw, PDBe:1rjw, PDBj:1rjw
• PDBsum: 1rjw
• PubMed: 15122892
• UniProt: P42328|ADH3_GEOSE Alcohol dehydrogenase