› 2duz

X-ray diffraction
1.6Å resolution

Human Aldose Reductase complexed with inhibitor zopolrestat after 3 days soaking (3days_soaked_2)

Released:
DOI: 10.2210/pdb2duz/pdb
PDB entry 2duz coloured by chain, front view.
PDB entry 2duz coloured by chain, side view.
PDB entry 2duz coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Expect the unexpected or caveat for drug designers: multiple structure determinations using aldose reductase crystals treated under varying soaking and co-crystallisation conditions.
Steuber H, Zentgraf M, Gerlach C, Sotriffer CA, Heine A, Klebe G
J Mol Biol 363 174-87 (2006)
PMID: 16952371

Function and Biology Details

Reactions catalysed: 
Alditol + NAD(P)(+) = aldose + NAD(P)H
All-trans-retinol + NADP(+) = all-trans-retinal + 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-147224 (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:
Ligand ZST 1 x ZST
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RU300
Spacegroup: P21
Unit cell:
a: 49.4Å b: 67.1Å c: 47.2Å
α: 90° β: 92.8° γ: 90°
R-values:
R R work R free
0.164 0.162 0.221
Expression system: Escherichia coli

Quick links

Citations

3 review citations

Computer-aided drug discovery and development (CADDD): in silico-chemico-biological approach.
Kapetanovic IM. (2008)
2 more