› 5ac0

X-ray diffraction
1.9Å resolution

ovis aries Aldehyde Dehydrogenase 1A1 in complex with a duocarmycin analog

Released:
DOI: 10.2210/pdb5ac0/pdb
PDB entry 5ac0 coloured by chain, front view.
PDB entry 5ac0 coloured by chain, side view.
PDB entry 5ac0 coloured by chain, top view.
Source organism: Ovis aries
Primary publication:
Structural, Biochemical, and Computational Studies Reveal the Mechanism of Selective Aldehyde Dehydrogenase 1A1 Inhibition by Cytotoxic Duocarmycin Analogues.
Koch MF, Harteis S, Blank ID, Pestel G, Tietze LF, Ochsenfeld C, Schneider S, Sieber SA
Angew Chem Int Ed Engl 54 13550-4 (2015)
PMID: 26373694

Function and Biology Details

Reactions catalysed: 
4-aminobutanal + NAD(+) + H(2)O = 4-aminobutanoate + NADH
Benzaldehyde + NAD(+) + H(2)O = benzoate + NADH
An aldehyde + NAD(+) + H(2)O = a carboxylate + NADH
Retinal + NAD(+) + H(2)O = retinoate + NADH
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
homo tetramer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-156443 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Aldehyde dehydrogenase 1A1 Chains: A, B
Molecule details ›
Chains: A, B
Length: 501 amino acids
Theoretical weight: 54.89 KDa
Source organism: Ovis aries
Expression system: Escherichia coli
UniProt:
  • Canonical: P51977 (Residues: 1-501; Coverage: 100%)
Gene names: ALDH1, ALDH1A1
Sequence domains: Aldehyde dehydrogenase family
Structure domains:

Ligands and Environments


Cofactor: Ligand NAD 2 x NAD
2 bound ligands:
Ligand K9P 2 x K9P
Ligand MG 2 x MG
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X06SA
Spacegroup: P21212
Unit cell:
a: 93.556Å b: 150.644Å c: 80.677Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.156 0.153 0.197
Expression system: Escherichia coli

Quick links

Citations

1 review citation

Chemical proteomics approaches for identifying the cellular targets of natural products.
Wright et al. (2016)
8 other articles

1 mention without citation

Protein Model and Function Analysis in Quorum-Sensing Pathway of Vibrio qinghaiensis sp.-Q67.
Wang et al. (2021)