The marionette mechanism of domain-domain communication in the antagonist, agonist, and coactivator responses of the estrogen receptor.

ABSTRACT: The human estrogen receptor α (hERα) is involved in the regulation of growth, development, and tissue homeostasis. Agonists that bind to the receptor's ligand-binding domain (LBD) lead to recruitment of coactivators and the enhancement of gene expression. In contrast, antagonists bind to the LBD and block the binding of coactivators thus decreasing gene expressions. In this work, we carry out simulations using the AWSEM (Associative memory, Water mediated, Structure and Energy Model)-Suite force field along with the 3SPN.2C force field for DNA to predict the structure of hERα and study its dynamics when binding to DNA and coactivators. Using simulations of antagonist-bound hERα and agonist-bound hERα by themselves and also along with bound DNA and coactiv

SUBMITTER: Chen X 

PROVIDER: S-EPMC9963092 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature