Effects of C-Terminal Lys-Arg Residue of AapA1 Protein on Toxicity and Structural Mechanism.

ABSTRACT: Previous experimental investigations have established the indispensability of the C-terminal Lys-Arg residues in the toxic activity of the AapA1 toxin protein. AapA1 is classified as a type I toxin-antitoxin (TA) bacterial toxin, and the precise impact of the C-terminal Lys-Arg residues on its structure and mechanism of action remains elusive. To address this knowledge gap, the present study employed molecular dynamics (MD) and enhanced sampling Well-tempered Two-dimensional Metadynamics (2D-MetaD) simulations to examine the behavior of the C-terminal Lys-Arg residues of truncated AapA1 toxin (AapA1-28) within the inner membrane of Escherichia coli. Specifically, the study focused on the elucidation of possible conformation states of AapA1-28 protein in POPE/POPG (3:1) bilayers and

SUBMITTER: Cao Z 

PROVIDER: S-EPMC10537873 | biostudies-literature | 2023 Sep

REPOSITORIES: biostudies-literature