Structure of PDB 1rjw Chain C Binding Site BS03

Receptor Information
>1rjw Chain C (length=339) Species: 1422 (Geobacillus stearothermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKAAVVEQFKEPLKIKEVEKPTISYGEVLVRIKACGVCHTDLHAAHGDWP
VKPKLPLIPGHEGVGIVEEVGPGVTHLKVGDRVGIPWLYSACGHCDYCLS
GQETLCEHQKNAGYSVDGGYAEYCRAAADYVVKIPDNLSFEEAAPIFCAG
VTTYKALKVTGAKPGEWVAIYGIGGLGHVAVQYAKAMGLNVVAVDIGDEK
LELAKELGADLVVNPLKEDAAKFMKEKVGGVHAAVVTAVSKPAFQSAYNS
IRRGGACVLVGLPPEEMPIPIFDTVLNGIKIIGSIVGTRKDLQEALQFAA
EGKVKTIIEVQPLEKINEVFDRMLKGQINGRVVLTLEDK
Ligand information
Ligand IDETF
InChIInChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2
InChIKeyRHQDFWAXVIIEBN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OCC(F)(F)F
ACDLabs 10.04FC(F)(F)CO
OpenEye OEToolkits 1.5.0C(C(F)(F)F)O
FormulaC2 H3 F3 O
NameTRIFLUOROETHANOL
ChEMBLCHEMBL116675
DrugBankDB03226
ZINCZINC000003860799
PDB chain1rjw Chain C Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1rjw Crystal Structure and Amide H/D Exchange of Binary Complexes of Alcohol Dehydrogenase from Bacillus stearothermophilus: Insight into Thermostability and Cofactor Binding
Resolution2.35 Å
Binding residue
(original residue number in PDB)
T40 W87 I285
Binding residue
(residue number reindexed from 1)
T40 W87 I285
Annotation score1
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

View graph for
Molecular Function
External links
PDB RCSB:1rjw, PDBe:1rjw, PDBj:1rjw
PDBsum1rjw
PubMed15122892
UniProtP42328|ADH3_GEOSE Alcohol dehydrogenase

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