› 4l1o

X-ray diffraction
2.3Å resolution

Crystal structure of human ALDH3A1 with inhibitor 1-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-1H-indole-2,3-dione

Released:
DOI: 10.2210/pdb4l1o/pdb
PDB entry 4l1o coloured by chain, front view.
PDB entry 4l1o coloured by chain, side view.
PDB entry 4l1o coloured by chain, top view.
Source organism: Homo sapiens
Entry authors: Hurley TD, Parajuli B

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
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 1VL 2 x 1VL
Ligand K 4 x K
Ligand ACT 2 x ACT
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RU200
Spacegroup: P212121
Unit cell:
a: 61.257Å b: 86.396Å c: 170.225Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.179 0.177 0.225
Expression system: Escherichia coli

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