› 4kwf

X-ray diffraction
2.31Å resolution

Crystal Structure Analysis of ALDH2+ALDiB33

Released:
DOI: 10.2210/pdb4kwf/pdb
PDB entry 4kwf coloured by chain, front view.
PDB entry 4kwf coloured by chain, side view.
PDB entry 4kwf coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Development of selective inhibitors for aldehyde dehydrogenases based on substituted indole-2,3-diones.
Kimble-Hill AC, Parajuli B, Chen CH, Mochly-Rosen D, Hurley TD
J Med Chem 57 714-22 (2014)
PMID: 24444054

Function and Biology Details

Reaction catalysed: 
An aldehyde + NAD(+) + H(2)O = a carboxylate + NADH
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
homo tetramer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-138420 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Aldehyde dehydrogenase, mitochondrial Chains: A, B, C, D, E, F, G, H
Molecule details ›
Chains: A, B, C, D, E, F, G, H
Length: 494 amino acids
Theoretical weight: 53.97 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P05091 (Residues: 24-517; Coverage: 96%)
Gene names: ALDH2, ALDM
Sequence domains: Aldehyde dehydrogenase family
Structure domains:

Ligands and Environments

4 bound ligands:
Ligand 3AK 4 x 3AK
Ligand NA 8 x NA
Ligand EDO 8 x EDO
Ligand GAI 7 x GAI
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 19-ID
Spacegroup: P21
Unit cell:
a: 102.293Å b: 177.092Å c: 102.551Å
α: 90° β: 94.39° γ: 90°
R-values:
R R work R free
0.242 0.239 0.296
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

4 review citations

Aldehyde dehydrogenases in cancer: an opportunity for biomarker and drug development?
Pors et al. (2014)
3 more

1 mention without citation

Development of selective inhibitors for aldehyde dehydrogenases based on substituted indole-2,3-diones.
Kimble-Hill et al. (2014)