Asymmetric CorA Gating Mechanism as Observed by Molecular Dynamics Simulations.

ABSTRACT: The CorA family of proteins plays a housekeeping role in the homeostasis of divalent metal ions in many bacteria and archaea as well as in mitochondria of eukaryotes, rendering it an important target to study the mechanisms of divalent transport and regulation across different life domains. Despite numerous studies, the mechanistic details of the channel gating and the transport of the metal ions are still not entirely understood. Here, we use all-atom and coarse-grained molecular dynamics simulations combined with in vitro experiments to investigate the influence of divalent cations on the function of CorA. Simulations reveal pronounced asymmetric movements of monomers that enable the rotation of the α7 helix and the cytoplasmic subdomain with the subsequent formation of new intera

SUBMITTER: Nemchinova M 

PROVIDER: S-EPMC8154316 | biostudies-literature | 2021 May

REPOSITORIES: biostudies-literature