› 4xzh

X-ray diffraction
1Å resolution

Crystal structure of human Aldose Reductase complexed with NADP+ and JF0048

Released:
DOI: 10.2210/pdb4xzh/pdb
PDB entry 4xzh coloured by chain, front view.
PDB entry 4xzh coloured by chain, side view.
PDB entry 4xzh coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Structural Determinants of the Selectivity of 3-Benzyluracil-1-acetic Acids toward Human Enzymes Aldose Reductase and AKR1B10.
Ruiz FX, Cousido-Siah A, Porté S, Domínguez M, Crespo I, Rechlin C, Mitschler A, de Lera ÁR, Martín MJ, de la Fuente JÁ, Klebe G, Parés X, Farrés J, Podjarny A
ChemMedChem 10 1989-2003 (2015)
PMID: 26549844

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 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 Chains: A, B
Molecule details ›
Chains: A, B
Length: 316 amino acids
Theoretical weight: 35.9 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
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 2 x NAP
1 bound ligand:
Ligand 48I 2 x 48I
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X06SA
Spacegroup: P1
Unit cell:
a: 46.485Å b: 46.684Å c: 68.315Å
α: 75.02° β: 78.93° γ: 74.42°
R-values:
R R work R free
0.149 0.149 0.161
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

3 review citations

Aldo-Keto Reductase Family 1 Member B10 Inhibitors: Potential Drugs for Cancer Treatment.
Huang et al. (2016)
2 more

5 mentions without citation

Life beyond the Tanimoto coefficient: similarity measures for interaction fingerprints.
Rácz et al. (2018)
4 more