Structure and ligand-binding mechanism of the human OX1 and OX2 orexin receptors

Nat Struct Mol Biol. 2016 Apr;23(4):293-9. doi: 10.1038/nsmb.3183. Epub 2016 Mar 7.

Abstract

The orexin (also known as hypocretin) G protein-coupled receptors (GPCRs) regulate sleep and other behavioral functions in mammals, and are therapeutic targets for sleep and wake disorders. The human receptors hOX1R and hOX2R, which are 64% identical in sequence, have overlapping but distinct physiological functions and potential therapeutic profiles. We determined structures of hOX1R bound to the OX1R-selective antagonist SB-674042 and the dual antagonist suvorexant at 2.8-Å and 2.75-Å resolution, respectively, and used molecular modeling to illuminate mechanisms of antagonist subtype selectivity between hOX1R and hOX2R. The hOX1R structures also reveal a conserved amphipathic α-helix, in the extracellular N-terminal region, that interacts with orexin-A and is essential for high-potency neuropeptide activation at both receptors. The orexin-receptor crystal structures are valuable tools for the design and development of selective orexin-receptor antagonists and agonists.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Azepines / pharmacology*
  • Crystallography, X-Ray
  • Humans
  • Ligands
  • Models, Molecular
  • Orexin Receptor Antagonists / pharmacology*
  • Orexin Receptors / chemistry*
  • Orexin Receptors / metabolism*
  • Protein Binding
  • Protein Conformation
  • Pyrrolidines / pharmacology*
  • Thiazoles / pharmacology*
  • Triazoles / pharmacology*

Substances

  • Azepines
  • Ligands
  • Orexin Receptor Antagonists
  • Orexin Receptors
  • Pyrrolidines
  • SB674042
  • Thiazoles
  • Triazoles
  • suvorexant