Structure of AKR1C3 with 3-phenoxybenzoic acid bound

Acta Crystallogr Sect F Struct Biol Cryst Commun. 2012 Apr 1;68(Pt 4):409-13. doi: 10.1107/S1744309112009049. Epub 2012 Mar 27.


Aldo-keto reductase 1C3 (AKR1C3) is a human enzyme that catalyzes the NADPH-dependent reduction of steroids and prostaglandins. AKR1C3 overexpression is associated with the proliferation of hormone-dependent cancers, most notably breast and prostate cancers. Nonsteroidal anti-inflammatory drugs (NSAIDs) and their analogues are well characterized inhibitors of AKR1C3. Here, the X-ray crystal structure of 3-phenoxybenzoic acid in complex with AKR1C3 is presented. This structure provides useful information for the future development of new anticancer agents by structure-guided drug design.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • 3-Hydroxysteroid Dehydrogenases / chemistry*
  • 3-Hydroxysteroid Dehydrogenases / metabolism
  • Aldo-Keto Reductase Family 1 Member C3
  • Benzoates / chemistry*
  • Benzoates / metabolism
  • Catalytic Domain
  • Enzyme Inhibitors / chemistry*
  • Enzyme Inhibitors / metabolism
  • Humans
  • Hydroxyprostaglandin Dehydrogenases / chemistry*
  • Hydroxyprostaglandin Dehydrogenases / metabolism
  • Ligands
  • Models, Molecular
  • Protein Binding
  • Protein Interaction Domains and Motifs*


  • Benzoates
  • Enzyme Inhibitors
  • Ligands
  • 3-phenoxybenzoic acid
  • 3-Hydroxysteroid Dehydrogenases
  • Hydroxyprostaglandin Dehydrogenases
  • AKR1C3 protein, human
  • Aldo-Keto Reductase Family 1 Member C3

Associated data

  • PDB/3UWE