Allostery between Distant Structural Regions Dictates Selectivity in GPCR:G Protein Coupling.

Abstract excerpt

Despite extensive structural and functional studies, the molecular mechanisms governing G-protein coupled receptor-G (GPCR-G) protein coupling selectivity remain unresolved. Here, using an interpretable machine learning Bayesian Network model with Molecular Dynamics simulations and experiments, we reveal the influence of distant residue communities within the Gα protein core on coupling selectivity. We observed...

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