Small molecule modulation of nuclear receptor conformational dynamics: implications for function and drug discovery

Mol Pharmacol. 2013 Jan;83(1):1-8. doi: 10.1124/mol.112.079285. Epub 2012 Aug 6.

Abstract

Nuclear receptors are targets for a wide range of ligands, both natural and synthetic, that regulate their activity and provide a means to pharmacologically modulate the receptor. Recent emphasis in the nuclear receptor field has focused on selective nuclear receptor modulators, which can display graded transcriptional responses and tissue selective pharmacological responses that deviate from the prototypical agonist or antagonist. Understanding the molecular mechanism of action of these selective modulators will provide significant insight toward the development of the next generation of modulators. Although most nuclear receptor structural studies have primarily focused on obtaining ligand-receptor cocrystal structures, recent studies implicate an important role for protein dynamics in the mechanism of action of nuclear receptor ligands. Here we review nuclear receptor studies reporting how ligands modulate the conformational dynamics of the nuclear receptor ligand-binding domain (LBD). A particular emphasis is placed on protein NMR and hydrogen/deuterium exchange (HDX) techniques and how they provide complementary information that, when combined with crystallography, provide detailed insight into the function of nuclear receptors.

Publication types

  • Research Support, N.I.H., Extramural
  • Review

MeSH terms

  • Animals
  • Binding Sites
  • Crystallography, X-Ray
  • Drug Discovery*
  • Humans
  • Ligands
  • Models, Molecular
  • Pharmaceutical Preparations / chemistry*
  • Protein Conformation
  • Receptors, Cytoplasmic and Nuclear / agonists
  • Receptors, Cytoplasmic and Nuclear / antagonists & inhibitors
  • Receptors, Cytoplasmic and Nuclear / chemistry*
  • Structure-Activity Relationship

Substances

  • Ligands
  • Pharmaceutical Preparations
  • Receptors, Cytoplasmic and Nuclear