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Allostery in G protein-coupled receptors investigated by molecular dynamics simulations.

08:00 EDT 13th May 2019 | BioPortfolio

Summary of "Allostery in G protein-coupled receptors investigated by molecular dynamics simulations."

G-protein-coupled receptors (GPCRs) are allosteric signaling machines that trigger distinct functional responses depending on the particular conformational state they adopt upon binding. This so-called GPCR functional selectivity is prompted by ligands of different efficacy binding at orthosteric or allosteric sites on the receptor, as well as by interactions with intracellular protein partners or other receptor types. Molecular dynamics (MD) simulations can provide important mechanistic, thermodynamic, and kinetic insights into these interactions at a level of molecular detail that is necessary to rightly inform modern drug discovery. Here, we review the most recent MD contributions to understanding GPCR allostery, with an emphasis on their strengths and limitations.

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Journal Details

This article was published in the following journal.

Name: Current opinion in structural biology
ISSN: 1879-033X
Pages: 121-128

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Medical and Biotech [MESH] Definitions

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A family of serine-threonine kinases that are specific for G-PROTEIN-COUPLED RECEPTORS. They are regulatory proteins that play a role in G-protein-coupled receptor densensitization.

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A ubiquitously expressed G-protein-coupled receptor kinase subtype that has specificity for the agonist-occupied form of BETA-ADRENERGIC RECEPTORS. It may play an essential role in regulating myocardial contractile response.

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