› 6s6w

X-ray diffraction
3.25Å resolution

Crystal Structure of human ALDH1A3 in complex with 2,6-diphenylimidazo[1,2-a]pyridine (compound GA11) and NAD+

Released:
DOI: 10.2210/pdb6s6w/pdb
PDB entry 6s6w coloured by chain, front view.
PDB entry 6s6w coloured by chain, side view.
PDB entry 6s6w coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Imidazo[1,2-a]pyridine Derivatives as Aldehyde Dehydrogenase Inhibitors: Novel Chemotypes to Target Glioblastoma Stem Cells.
Quattrini L, Gelardi ELM, Coviello V, Sartini S, Ferraris DM, Mori M, Nakano I, Garavaglia S, La Motta C
J Med Chem 63 4603-4616 (2020)
PMID: 32223240

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-155671 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Retinaldehyde dehydrogenase 3 Chains: A, B
Molecule details ›
Chains: A, B
Length: 489 amino acids
Theoretical weight: 53.81 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli 'BL21-Gold(DE3)pLysS AG'
UniProt:
  • Canonical: P47895 (Residues: 20-508; Coverage: 96%)
Gene names: ALDH1A3, ALDH6
Sequence domains: Aldehyde dehydrogenase family

Ligands and Environments


Cofactor: Ligand NAD 2 x NAD
2 bound ligands:
Ligand GOL 2 x GOL
Ligand KXT 1 x KXT
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID29
Unit cell:
a: 81.557Å b: 89.357Å c: 159.037Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.177 0.177 0.256
Expression system: Escherichia coli 'BL21-Gold(DE3)pLysS AG'

Quick links

Citations

7 review citations

Imidazoles as Potential Anticancer Agents: An Update on Recent Studies.
Sharma et al. (2021)
6 more

2 mentions without citation

A Selective Competitive Inhibitor of Aldehyde Dehydrogenase 1A3 Hinders Cancer Cell Growth, Invasiveness and Stemness In Vitro.
Gelardi et al. (2021)
1 more