Using Atomistic Simulations to Explore the Role of Methylation and ATP in Chemotaxis Signal Transduction.

ABSTRACT: A bacterial chemotaxis mechanism is activated when nutrients bind to surface receptors. The sequence of intra- and interprotein events in this signal cascade from the receptors to the eventual molecular motors has been clearly identified. However, the atomistic details remain elusive, as in general may be expected of intraprotein signal transduction pathways, especially when fibrillar proteins are involved. We performed atomistic calculations of the methyl accepting chemoprotein (MCP)-CheA-CheW multidomain complex from Escherichia coli, simulating the methylated and unmethylated conditions in the chemoreceptors and the ATP-bound and apo conditions of the CheA. Our results indicate that these atomistic simulations, especially with one of the two force fields we tried, capture several

SUBMITTER: Joshi H 

PROVIDER: S-EPMC9386827 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature