Dynamical Correlations Reveal Allosteric Sites in G Protein-Coupled Receptors.

ABSTRACT: G protein-coupled Receptors (GPCRs) play a central role in many physiological processes and, consequently, constitute important drug targets. In particular, the search for allosteric drugs has recently drawn attention, since they could be more selective and lead to fewer side effects. Accordingly, computational tools have been used to estimate the druggability of allosteric sites in these receptors. In spite of many successful results, the problem is still challenging, particularly the prediction of hydrophobic sites in the interface between the protein and the membrane. In this work, we propose a complementary approach, based on dynamical correlations. Our basic hypothesis was that allosteric sites are strongly coupled to regions of the receptor that undergo important conformational chang

SUBMITTER: Renault P 

PROVIDER: S-EPMC7795036 | biostudies-literature | 2020 Dec

REPOSITORIES: biostudies-literature