Revisiting the Allosteric Regulation of Sodium Cation on the Binding of Adenosine at the Human A_2A Adenosine Receptor: Insights from Supervised Molecular Dynamics (SuMD) Simulations.

ABSTRACT: One of the most intriguing findings highlighted from G protein-coupled receptor (GPCR) crystallography is the presence, in many members of class A, of a partially hydrated sodium ion in the middle of the seven transmembrane helices (7TM) bundle. In particular, the human adenosine A_2A receptor (A_2A AR) is the first GPCR in which a monovalent sodium ion was crystallized in a distal site from the canonical orthosteric one, corroborating, from a structural point of view, its role as a negative allosteric modulator. However, the molecular mechanism by which the sodium ion influences the recognition of the A_2A AR agonists is not yet fully understood. In this study, the supervised molecular dynamics (SuMD) technique was exploited to analyse the sodium ion recognit

SUBMITTER: Bissaro M 

PROVIDER: S-EPMC6695830 | biostudies-literature | 2019 Jul

REPOSITORIES: biostudies-literature