4qr6

X-ray diffraction
1.05Å resolution

Human Aldose Reductase complexed with a ligand with an IDD structure (2-[2-(1,3-benzothiazol-2-ylmethylcarbamoyl)-5-fluoro-phenoxy]acetic acid) at 1.05 A

Released:
Source organism: Homo sapiens
Entry authors: Rechlin C, Heine A, Klebe G

Function and Biology Details

Reactions catalysed:
All-trans-retinol + NADP(+) = all-trans-retinal + NADPH
Alditol + NAD(P)(+) = aldose + NAD(P)H
Allyl alcohol + NADP(+) = acrolein + NADPH
Glycerol + NADP(+) = D-glyceraldehyde + NADPH
Biochemical function:
Cellular component:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Aldo-keto reductase family 1 member B1 Chain: A
Molecule details ›
Chain: A
Length: 316 amino acids
Theoretical weight: 35.9 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P15121 (Residues: 1-316; Coverage: 100%)
Gene names: AKR1B1, ALDR1, ALR2
Sequence domains: Aldo/keto reductase family
Structure domains: NADP-dependent oxidoreductase domain

Ligands and Environments


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

Experiments and Validation Details

Entry percentile scores
X-ray source: BESSY BEAMLINE 14.2
Spacegroup: P21
Unit cell:
a: 49.516Å b: 66.683Å c: 47.35Å
α: 90° β: 92.56° γ: 90°
R-values:
R R work R free
0.141 0.14 0.157
Expression system: Escherichia coli