Structure, dynamics and kinetics of two-component Lantibiotic Lichenicidin.

ABSTRACT: Two variants of the two-component Lantibiotic Lichenicidin, produced by the strains B. Licheniformis VK21 and I89 (Lch?/ Lch? and Bli?/ Bli? peptides, respectively) have been investigated by means of 2 ?s-long all-atom molecular dynamics simulations combined with Markov State Models. This rigorous statistical analysis enabled to evaluate the dynamic and kinetic properties of the aforementioned systems which are not accessible via experimental techniques. The structural flexibility characteristic of these small peptides is understood by a delicate equilibrium between random coil, ?-helices and ?-sheet structures. The undergoing secondary structure transitions from an ?-helix to a ?-sheet observed for Lch? and Lch? peptides, were not present in the Bli? component and provide new insights to understand their mechanism of action.

SUBMITTER: de Miguel A 

PROVIDER: S-EPMC5487065 | biostudies-literature | 2017

REPOSITORIES: biostudies-literature