articleNature CommunicationsFeb 27, 2025GOLD OA

Large scale investigation of GPCR molecular dynamics data uncovers allosteric sites and lateral gateways

DADavid Aranda-GarcíaTMTomasz Maciej StępniewskiMTMariona Torrens‐FontanalsAGAdrián García‐RecioMLMarta Lopez‐Balastegui

Universitat Pompeu Fabra · Hospital Del Mar · +27 more institutions

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Abstract

G protein-coupled receptors (GPCRs) constitute a functionally diverse protein family and are targets for a broad spectrum of pharmaceuticals. Technological progress in X-ray crystallography and cryogenic electron microscopy has enabled extensive, high-resolution structural characterisation of GPCRs in different conformational states. However, as highly dynamic events underlie GPCR signalling, a complete understanding of GPCR functionality requires insights into their conformational dynamics. Here, we present a large dataset of molecular dynamics simulations covering 60% of currently available GPCR structures. Our analysis reveals extensive local "breathing" motions of the receptor on a nano- to microsecond…

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Topics & keywords

Topics
Keywords
  • Allosteric regulation
  • G protein-coupled receptor
  • Scale (ratio)
  • Computational biology
  • Dynamics (music)
  • Biology
  • Genetics
  • Geography
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