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Ligand-Dependent Sodium Ion Dynamics within the A-Adenosine Receptor: A Molecular Dynamics Study.

08:00 EDT 4th September 2019 | BioPortfolio

Summary of "Ligand-Dependent Sodium Ion Dynamics within the A-Adenosine Receptor: A Molecular Dynamics Study."

Sodium ions have long been known reduce the binding of agonists in many class-A GPCRs while having little effect on antagonist binding. Here, using long-timescale classical all-atom molecular dynamics simulations, we explore, in atomic detail, the motion of sodium ions within the ligand-binding pocket of the A2A adenosine receptor (A2A-AR) both in the presence and absence of ligands and in the active and inactive state. We identify novel secondary ion binding sites within the pocket and find that the types of ion motions within the pocket are highly dependent on the presence and type of ligand within the pocket. Our results provide a first step towards developing a molecular understanding of the impact of sodium ions on class-A GPCRs.

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This article was published in the following journal.

Name: The journal of physical chemistry. B
ISSN: 1520-5207
Pages:

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