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• W2972188827 abstract "Sodium ions have long been known to reduce the binding of agonists in many class-A GPCRs while having little effect on antagonist binding. Here, using long-time scale 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 toward developing a molecular understanding of the impact of sodium ions on class-A GPCRs." @default.
• W2972188827 created "2019-09-12" @default.
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• W2972188827 date "2019-09-04" @default.
• W2972188827 modified "2023-10-04" @default.
• W2972188827 title "Ligand-Dependent Sodium Ion Dynamics within the A_2A Adenosine Receptor: A Molecular Dynamics Study" @default.
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• W2972188827 doi "https://doi.org/10.1021/acs.jpcb.9b04474" @default.
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• W2972188827 hasPublicationYear "2019" @default.
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