› 4l2o

X-ray diffraction
1.94Å resolution

Crystal structure of human ALDH3A1 with its selective inhibitor 1-(4-fluorophenyl)sulfonyl-2-methylbenzimidazole

Released:
DOI: 10.2210/pdb4l2o/pdb
PDB entry 4l2o coloured by chain, front view.
PDB entry 4l2o coloured by chain, side view.
PDB entry 4l2o coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Crystal structure of human ALDH3A1 with its selective inhibitor 1-(4-fluorophenyl)sulfonyl-2-methylbenzimidazole
Parajuli B, Hurley TD
J. Med. Chem. (2014)

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, E, G
Molecule details ›
Chains: A, B, E, G
Length: 469 amino acids
Theoretical weight: 52.25 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P30838 (Residues: 1-453; Coverage: 100%)
Gene names: ALDH3, ALDH3A1
Sequence domains: Aldehyde dehydrogenase family
Structure domains:

Ligands and Environments


Cofactor: Ligand NAD 4 x NAD
3 bound ligands:
Ligand K 7 x K
Ligand ACT 4 x ACT
Ligand 1DD 4 x 1DD
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 23-ID-B
Spacegroup: P21
Unit cell:
a: 95.221Å b: 90.916Å c: 117.925Å
α: 90° β: 112.48° γ: 90°
R-values:
R R work R free
0.216 0.215 0.25
Expression system: Escherichia coli

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