Activation Dynamics of the Neurotensin G Protein-Coupled Receptor 1

J Chem Theory Comput. 2018 Aug 14;14(8):4467-4473. doi: 10.1021/acs.jctc.8b00216. Epub 2018 Jul 25.

Abstract

A replica-exchange protocol remarkably enhances the sampling of the activation dynamics of the neurotensin receptor type 1, a G protein-coupled receptor (GPCR) and important drug target. Our work highlights the dynamic communication between conformational changes of the agonist and the G protein-binding site, via contraction-oscillation of the orthosteric pocket. It also gives insights into the mechanism by which certain mutations diminish or stimulate activation. The replica-exchange protocol effectively enhances barrier crossing where standard brute-force molecular dynamics simulations fail. It is readily applicable to other GPCRs and represents a promising approach for virtual ligand screening, using the typical features of receptor activation as a benchmark.

MeSH terms

  • Animals
  • Binding Sites
  • Ligands
  • Molecular Dynamics Simulation
  • Mutation
  • Protein Binding
  • Protein Conformation
  • Rats
  • Receptors, Neurotensin / agonists*
  • Receptors, Neurotensin / chemistry
  • Receptors, Neurotensin / genetics
  • Receptors, Neurotensin / metabolism*

Substances

  • Ligands
  • Receptors, Neurotensin
  • neurotensin type 1 receptor