› 7uut

X-ray diffraction
1.89Å resolution

Ternary complex crystal structure of secondary alcohol dehydrogenases from the Thermoanaerobacter ethanolicus mutants C295A and I86A provides better understanding of catalytic mechanism

Released:
DOI: 10.2210/pdb7uut/pdb
PDB 7uut coloured by chain and viewed from the front.
PDB 7uut coloured by chain and viewed from the side.
PDB 7uut coloured by chain and viewed from the top.
Source organism: Thermoanaerobacter pseudethanolicus
Primary publication:
Crystallographic snapshots of ternary complexes of thermophilic secondary alcohol dehydrogenase from Thermoanaerobacter pseudoethanolicus reveal the dynamics of ligand exchange and the proton relay network.
Dinh T, Rahn KT, Phillips RS
Proteins (2022)
PMID: 35357038

Function and Biology Details

Reaction catalysed: 
Propan-2-ol + NADP(+) = acetone + NADPH
Biochemical function:
  • not assigned
Biological process:
  • not assigned
Cellular component:
  • not assigned

Structure analysis Details

Assembly composition:
hetero tetramer (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
NADP-dependent isopropanol dehydrogenase Chain: A
Molecule details ›
Chain: A
Length: 352 amino acids
Theoretical weight: 37.65 KDa
Source organism: Thermoanaerobacter pseudethanolicus
Expression system: Escherichia coli
UniProt:
  • Canonical: P14941 (Residues: 1-352; Coverage: 100%)
Gene name: adh
Sequence domains:
NADP-dependent isopropanol dehydrogenase Chains: B, C, D
Molecule details ›
Chains: B, C, D
Length: 352 amino acids
Theoretical weight: 37.68 KDa
Source organism: Thermoanaerobacter pseudethanolicus
Expression system: Escherichia coli
UniProt:
  • Canonical: P14941 (Residues: 1-352; Coverage: 100%)
Gene name: adh
Sequence domains:

Ligands and Environments


Cofactor: Ligand NAP 4 x NAP
3 bound ligands:
Ligand ZN 4 x ZN
Ligand 2RP 4 x 2RP
Ligand K 4 x K
1 modified residue:
Ligand FME 3 x FME

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 22-ID
Spacegroup: P212121
Unit cell:
a: 79.87Å b: 124.56Å c: 166.47Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.2 0.2 0.231
Expression system: Escherichia coli

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