› 6b5h

X-ray diffraction
2.3Å resolution

ALDH1A2 liganded with NAD and 1-(4-cyanophenyl)-N-(3-fluorophenyl)-3-[4-(methylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide (compound CM121)

Released:
DOI: 10.2210/pdb6b5h/pdb
PDB entry 6b5h coloured by chain, front view.
PDB entry 6b5h coloured by chain, side view.
PDB entry 6b5h coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Structural Basis of ALDH1A2 Inhibition by Irreversible and Reversible Small Molecule Inhibitors.
Chen Y, Zhu JY, Hong KH, Mikles DC, Georg GI, Goldstein AS, Amory JK, Schönbrunn E
ACS Chem Biol 13 582-590 (2018)
PMID: 29240402

Function and Biology Details

Reaction catalysed: 
Retinal + NAD(+) + H(2)O = retinoate + NADH
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
homo tetramer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-131758 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Retinal dehydrogenase 2 Chains: A, B, C, D
Molecule details ›
Chains: A, B, C, D
Length: 493 amino acids
Theoretical weight: 54.17 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: O94788 (Residues: 26-518; Coverage: 95%)
Gene names: ALDH1A2, RALDH2
Sequence domains: Aldehyde dehydrogenase family

Ligands and Environments


Cofactor: Ligand NAD 4 x NAD
1 bound ligand:
Ligand CU4 4 x CU4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 22-ID
Spacegroup: P212121
Unit cell:
a: 84.85Å b: 141.86Å c: 164.75Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.207 0.206 0.264
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

10 review citations

Update on Novel Hormonal and Nonhormonal Male Contraceptive Development.
Long et al. (2021)
9 more

4 mentions without citation

Structure-Based Optimization of a Novel Class of Aldehyde Dehydrogenase 1A (ALDH1A) Subfamily-Selective Inhibitors as Potential Adjuncts to Ovarian Cancer Chemotherapy.
Huddle et al. (2018)
3 more