Ontology highlight
ABSTRACT:
SUBMITTER: Hu X
PROVIDER: S-EPMC8787434 | biostudies-literature | 2022 Jan
REPOSITORIES: biostudies-literature
Hu Xueping X Pang Jinping J Zhang Jintu J Shen Chao C Chai Xin X Wang Ercheng E Chen Haiyi H Wang Xuwen X Duan Mojie M Fu Weitao W Xu Lei L Kang Yu Y Li Dan D Xia Hongguang H Hou Tingjun T
Advanced science (Weinheim, Baden-Wurttemberg, Germany) 20211126 3
Binding of different ligands to glucocorticoid receptor (GR) may induce different conformational changes and even trigger completely opposite biological functions. To understand the allosteric communication within the GR ligand binding domain, the folding pathway of helix 12 (H12) induced by the binding of the agonist dexamethasone (DEX), antagonist RU486, and modulator AZD9567 are explored by molecular dynamics simulations and Markov state model analysis. The ligands can regulate the volume of ...[more]