› 5l13

X-ray diffraction
2.4Å resolution

Structure of ALDH2 in complex with 2P3

Released:
DOI: 10.2210/pdb5l13/pdb
PDB entry 5l13 coloured by chain, front view.
PDB entry 5l13 coloured by chain, side view.
PDB entry 5l13 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Inhibition of the Aldehyde Dehydrogenase 1/2 Family by Psoralen and Coumarin Derivatives.
Buchman CD, Hurley TD
J Med Chem 60 2439-2455 (2017)
PMID: 28219011

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: 517 amino acids
Theoretical weight: 56.44 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P05091 (Residues: 1-517; Coverage: 100%)
Gene names: ALDH2, ALDM
Sequence domains: Aldehyde dehydrogenase family
Structure domains:

Ligands and Environments

4 bound ligands:
Ligand NA 8 x NA
Ligand EDO 12 x EDO
Ligand GAI 16 x GAI
Ligand 6ZE 8 x 6ZE
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 19-ID
Spacegroup: P212121
Unit cell:
a: 99.412Å b: 127.049Å c: 294.847Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.158 0.155 0.206
Expression system: Escherichia coli

Quick links

Citations

14 citation in other articles

Structure-Based Optimization of a Novel Class of Aldehyde Dehydrogenase 1A (ALDH1A) Subfamily-Selective Inhibitors as Potential Adjuncts to Ovarian Cancer Chemotherapy.
Huddle et al. (2018)
13 more

4 mentions without citation

Inhibition of the Aldehyde Dehydrogenase 1/2 Family by Psoralen and Coumarin Derivatives.
Buchman et al. (2017)
3 more