Uncovering the folding mechanism of pertactin: A comparative study of isolated and vectorial folding.

ABSTRACT: Autotransporters are a large family of virulence factors found in Gram-negative bacteria that play important roles in their pathogenesis. The passenger domain of autotransporters is almost always composed of a large β-helix, with only a small portion of it being relevant to its virulence function. This has led to the hypothesis that the folding of the β-helical structure aids the secretion of the passenger domain across the Gram-negative outer membrane. In this study, we used molecular dynamics simulations and enhanced sampling methods to investigate the stability and folding of the passenger domain of pertactin, an autotransporter from Bordetella pertussis. Specifically, we employed steered molecular dynamics to simulate the unfolding of the entire passenger domain as well as self-learnin

SUBMITTER: Pang YT 

PROVIDER: S-EPMC10398254 | biostudies-literature | 2023 Jul

REPOSITORIES: biostudies-literature