› 3sz9

X-ray diffraction
2.1Å resolution

Crystal structure of human ALDH2 modified with the beta-elimination product of Aldi-3; 1-(4-ethylbenzene)prop-2-en-1-one

Released:
DOI: 10.2210/pdb3sz9/pdb
PDB entry 3sz9 coloured by chain, front view.
PDB entry 3sz9 coloured by chain, side view.
PDB entry 3sz9 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of a novel class of covalent inhibitor for aldehyde dehydrogenases.
Khanna M, Chen CH, Kimble-Hill A, Parajuli B, Perez-Miller S, Baskaran S, Kim J, Dria K, Vasiliou V, Mochly-Rosen D, Hurley TD
J Biol Chem 286 43486-94 (2011)
PMID: 22021038

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

Assemblies composition:
homo dimer (preferred)
homo tetramer
Assembly name:
PDBe Complex ID:
PDB-CPX-138419 (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: 500 amino acids
Theoretical weight: 54.5 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P05091 (Residues: 18-517; Coverage: 97%)
Gene names: ALDH2, ALDM
Sequence domains: Aldehyde dehydrogenase family
Structure domains:

Ligands and Environments

4 bound ligands:
Ligand NA 8 x NA
Ligand GAI 18 x GAI
Ligand EDO 21 x EDO
Ligand I3E 8 x I3E
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 19-ID
Spacegroup: P212121
Unit cell:
a: 140.522Å b: 151.052Å c: 177.021Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.176 0.174 0.226
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

6 review citations

Targeting aldehyde dehydrogenase 2: new therapeutic opportunities.
Chen et al. (2014)
5 more

2 mentions without citation

Human Aldehyde Dehydrogenases: A Superfamily of Similar Yet Different Proteins Highly Related to Cancer.
Xanthis et al. (2023)
1 more