Estrogen related receptor α (ERRα) is highly expressed in heart, skeletal muscles and the nervous system and has important role in energy metabolism in adipocytes. There is no available X-ray structure for ERRα bound agonist which precluded the efforts towards design of specific ERRα modulators. Here we report the molecular dynamics simulations (MD) of agonist ligands with ERRα and ERRγ which revealed the presence of a novel allosteric pocket uniquly present in ERRα. The findings identified by the MD revealed elements o binding and specificity of agonist ligands binding to ERRα and opens the path towards design of specific ERRα ligands.

Molecular dynamics simulations reveal the mechanism of agonist ligand binding to ERRα

2019 Fall National Meeting

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