› 3s3g

X-ray diffraction
1.8Å resolution

Crystal Structure of Human Aldose Reductase Complexed with Tolmetin

Released:
DOI: 10.2210/pdb3s3g/pdb
PDB entry 3s3g coloured by chain, front view.
PDB entry 3s3g coloured by chain, side view.
PDB entry 3s3g coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
The molecular basis for inhibition of sulindac and its metabolites towards human aldose reductase.
Zheng X, Zhang L, Zhai J, Chen Y, Luo H, Hu X
FEBS Lett 586 55-9 (2012)
PMID: 22155003

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 Chain: A
Molecule details ›
Chain: A
Length: 336 amino acids
Theoretical weight: 38.07 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 TLT 1 x TLT
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: OXFORD DIFFRACTION ENHANCE ULTRA
Spacegroup: P21
Unit cell:
a: 47.132Å b: 66.571Å c: 49.29Å
α: 90° β: 92.02° γ: 90°
R-values:
R R work R free
0.163 0.16 0.204
Expression system: Escherichia coli

Quick links

Citations

3 review citations

Indoles as therapeutics of interest in medicinal chemistry: Bird's eye view.
Chadha et al. (2017)
2 more

1 mention without citation

Exploring potent aldose reductase inhibitors for anti-diabetic (anti-hyperglycemic) therapy: integrating structure-based drug design, and MMGBSA approaches.
Shahab et al. (2023)