Insights into correlated motions and long-range interactions in CheY derived from molecular dynamics simulations.

ABSTRACT: CheY is a response regulator protein involved in bacterial chemotaxis. Much is known about its active and inactive conformations, but little is known about the mechanisms underlying long-range interactions or correlated motions. To investigate these events, molecular dynamics simulations were performed on the unphosphorylated, inactive structure from Salmonella typhimurium and the CheY-BeF(3)(-) active mimic structure (with BeF(3)(-) removed) from Escherichia coli. Simulations utilized both sequences in each conformation to discriminate sequence- and structure-specific behavior. The previously identified conformational differences between the inactive and active conformations of the strand-4-helix-4 loop, which are present in these simulations, arise from the structural, and not the sequen

SUBMITTER: Knaggs MH 

PROVIDER: S-EPMC1861790 | biostudies-literature | 2007 Mar

REPOSITORIES: biostudies-literature