› 8t0n

X-ray diffraction
1.86Å resolution

Structure of Compound 4 bound to human ALDH1A1

Released:
DOI: 10.2210/pdb8t0n/pdb
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PDB entry 8t0n coloured by chain, front view.
PDB entry 8t0n coloured by chain, side view.
PDB entry 8t0n coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Development of substituted benzimidazoles as inhibitors of human aldehyde dehydrogenase 1A isoenzymes.
Takahashi C, Chtcherbinine M, Huddle BC, Wilson MW, Emmel T, Hohlman RM, McGonigal S, Buckanovich RJ, Larsen SD, Hurley TD
Chem Biol Interact 391 110910 (2024)
PMID: 38364885

Function and Biology Details

Reactions catalysed: 
4-aminobutanal + NAD(+) + H(2)O = 4-aminobutanoate + NADH
Benzaldehyde + NAD(+) + H(2)O = benzoate + NADH
An aldehyde + NAD(+) + H(2)O = a carboxylate + NADH
Retinal + NAD(+) + H(2)O = retinoate + NADH
Biochemical function:
Biological process:
Cellular component:

Structure analysis Details

Assembly composition:
homo tetramer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-132425 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Aldehyde dehydrogenase 1A1 Chain: A
Molecule details ›
Chain: A
Length: 501 amino acids
Theoretical weight: 54.9 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P00352 (Residues: 1-501; Coverage: 100%)
Gene names: ALDC, ALDH1, ALDH1A1, PUMB1
Sequence domains: Aldehyde dehydrogenase family

Ligands and Environments


Cofactor: Ligand NAD 1 x NAD
3 bound ligands:
Ligand YB 2 x YB
Ligand Y0B 1 x Y0B
Ligand CL 1 x CL
No modified residues

Experiments and Validation Details

wwPDB Validation report is not available for this entry.
X-ray source: APS BEAMLINE 19-BM
Spacegroup: P422
Unit cell:
a: 109.267Å b: 109.267Å c: 83.168Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.177 0.175 0.222
Expression system: Escherichia coli

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