› 4wp7

X-ray diffraction
1.8Å resolution

Structure of human ALDH1A1 with inhibitor CM026

Released:
DOI: 10.2210/pdb4wp7/pdb
PDB 4wp7 coloured by chain and viewed from the front.
PDB 4wp7 coloured by chain and viewed from the side.
PDB 4wp7 coloured by chain and viewed from the top.
Source organism: Homo sapiens
Primary publication:
Characterization of Two Distinct Structural Classes of Selective Aldehyde Dehydrogenase 1A1 Inhibitors.
Morgan CA, Hurley TD
J. Med. Chem. (2015)
PMID: 25634381

Function and Biology Details

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

Structure analysis Details

Assembly composition:
homo tetramer (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
Structure domains:

Ligands and Environments

3 bound ligands:
Ligand YB 2 x YB
Ligand 3SR 1 x 3SR
Ligand CL 1 x CL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 19-ID
Spacegroup: P422
Unit cell:
a: 109.054Å b: 109.054Å c: 83.225Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.187 0.185 0.224
Expression system: Escherichia coli

Quick links

Citations

4 review citations

Advances in Activity-Based Sensing Probes for Isoform-Selective Imaging of Enzymatic Activity.
Gardner et al. (2021)
3 more

5 mentions without citation

Characterization of two distinct structural classes of selective aldehyde dehydrogenase 1A1 inhibitors.
Morgan et al. (2015)
4 more