Structure, dynamics and kinetics of two-component Lantibiotic Lichenicidin

De Miguel, A. ; Tapia-Rojo, R. ; Utesch, T. ; Mroginski, M.A.

Resumen: Two variants of the two-component Lantibiotic Lichenicidin, produced by the strains B. Licheniformis VK21 and I89 (Lcha/Lchß and Blia/Bliß peptides, respectively) have been investigated by means of 2 µs-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, a-helices and ß-sheet structures. The undergoing secondary structure transitions from an a-helix to a ß-sheet observed for Lcha and Lchß peptides, were not present in the Blia component and provide new insights to understand their mechanism of action.

Idioma: Inglés

DOI: 10.1371/journal.pone.0179962

Año: 2017

Publicado en: PloS one 12, 6 (2017), 0179962 [22 pp]
ISSN: 1932-6203

Factor impacto JCR: 2.766 (2017)

Categ. JCR: MULTIDISCIPLINARY SCIENCES rank: 15 / 64 = 0.234 (2017) - Q1 - T1

Factor impacto SCIMAGO: 1.164 - Agricultural and Biological Sciences (miscellaneous) (Q1) - Medicine (miscellaneous) (Q1) - Biochemistry, Genetics and Molecular Biology (miscellaneous) (Q1)

Tipo y forma: Article (Published version)