› 1ae4

X-ray diffraction
2.4Å resolution

ALDEHYDE REDUCTASE COMPLEXED WITH COFACTOR AND INHIBITOR, ALPHA CARBON ATOMS ONLY

Released:
DOI: 10.2210/pdb1ae4/pdb
PDB entry 1ae4 coloured by chain, front view.
PDB entry 1ae4 coloured by chain, side view.
PDB entry 1ae4 coloured by chain, top view.
Source organism: Sus scrofa
Primary publication:
Studies on the inhibitor-binding site of porcine aldehyde reductase: crystal structure of the holoenzyme-inhibitor ternary complex.
el-Kabbani O, Carper DA, McGowan MH, Devedjiev Y, Rees-Milton KJ, Flynn TG
Proteins 29 186-92 (1997)
PMID: 9329083

Function and Biology Details

Reactions catalysed: 
L-gulonate + NADP(+) = D-glucuronate + NADPH
An alcohol + NADP(+) = an aldehyde + NADPH
L-gulono-1,4-lactone + NADP(+) = D-glucurono-3,6-lactone + NADPH
Glycerol + NADP(+) = D-glyceraldehyde + NADPH
Allyl alcohol + NADP(+) = acrolein + NADPH
Biochemical function:
Biological process:
Cellular component:
Sequence domains:
Structure domain:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-156225 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Aldo-keto reductase family 1 member A1 Chain: A
Molecule details ›
Chain: A
Length: 325 amino acids
Theoretical weight: 36.58 KDa
Source organism: Sus scrofa
UniProt:
  • Canonical: P50578 (Residues: 1-325; Coverage: 100%)
Gene names: AKR1A1, ALR, ALR1
Sequence domains: Aldo/keto reductase family

Ligands and Environments


Cofactor: Ligand NAP 1 x NAP
1 bound ligand:
Ligand TOL 1 x TOL
No modified residues

Experiments and Validation Details

Entry percentile scores
Spacegroup: P6522
Unit cell:
a: 67.8Å b: 67.8Å c: 245.28Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.19 0.19 not available

Quick links

Citations

16 citation in other articles

Ultrahigh resolution drug design I: details of interactions in human aldose reductase-inhibitor complex at 0.66 A.
Howard et al. (2004)
15 more