Mapping the allosteric sites of the A_2A adenosine receptor.

ABSTRACT: The A_2A adenosine receptor (A_2A AR) is a G protein-coupled receptor that is pharmacologically targeted for the treatment of inflammation, sepsis, cancer, neurodegeneration, and Parkinson's disease. Recently, we applied long-timescale molecular dynamics simulations on two ligand-free receptor conformations, starting from the agonist-bound (PDB ID: 3QAK) and antagonist-bound (PDB ID: 3EML) X-ray structures. This analysis revealed four distinct conformers of the A_2A AR: the active, intermediate 1, intermediate 2, and inactive. In this study, we apply the fragment-based mapping algorithm, FTMap, on these receptor conformations to uncover five non-orthosteric sites on the A_2A AR. Two sites that are identified in the ac

SUBMITTER: Caliman AD 

PROVIDER: S-EPMC5741531 | biostudies-literature | 2018 Jan

REPOSITORIES: biostudies-literature