Structural Characterization of Agonist Binding to A3 Adenosine Receptor through Biomolecular Simulations and Mutagenesis Experiments

22 July 2019, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

The study aimed at highlighting features of the still-unsolved A3R that are important for IB-MECA and NECA binding and may be used for the design of effective ligands using computational and mutagenesis studies.

Keywords

A3 adenosine receptor
agonist
cAMP
IB-MECA
GPCR
molecular dynamics
mutant receptor
MM-GBSA
Molecular Mechanics
The Generalized Born Model and Solvent Accessibility
mutagenesis
NECA

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