› 3szb

X-ray diffraction
1.51Å resolution

Crystal structure of human ALDH3A1 modified with the beta-elimination product of Aldi-1; 1-phenyl- 2-propen-1-one

Released:
DOI: 10.2210/pdb3szb/pdb
PDB entry 3szb coloured by chain, front view.
PDB entry 3szb coloured by chain, side view.
PDB entry 3szb 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(P)(+) + H(2)O = a carboxylate + NAD(P)H
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-151825 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Aldehyde dehydrogenase, dimeric NADP-preferring Chains: A, B
Molecule details ›
Chains: A, B
Length: 469 amino acids
Theoretical weight: 52.25 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P30838 (Residues: 1-453; Coverage: 100%)
Gene names: ALDH3, ALDH3A1
Sequence domains: Aldehyde dehydrogenase family
Structure domains:

Ligands and Environments

3 bound ligands:
Ligand K 4 x K
Ligand ACT 2 x ACT
Ligand I1E 2 x I1E
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 19-ID
Spacegroup: P212121
Unit cell:
a: 61.377Å b: 85.727Å c: 169.555Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.18 0.179 0.202
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

4 mentions without citation

Insights into Aldehyde Dehydrogenase Enzymes: A Structural Perspective.
Shortall et al. (2021)
3 more