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Structure, dynamics and kinetics of two-component Lantibiotic Lichenicidin
Zitatschlüssel ISI:000404541500041
Autor de Miguel, Alejandra and Tapia-Rojo, Rafael and Utesch, Tillmann and Mroginski, Maria Andrea
Jahr 2017
ISSN 1932-6203
DOI 10.1371/journal.pone.0179962
Adresse 1160 BATTERY STREET, STE 100, SAN FRANCISCO, CA 94111 USA
Journal PLOS ONE
Jahrgang 12
Nummer 6
Monat JUN 27
Verlag PUBLIC LIBRARY SCIENCE
Zusammenfassung Two variants of the two-component Lantibiotic Lichenicidin, produced by the strains B. Licheniformis VK21 and I89 (Lch alpha/Lch beta and Bli alpha/Bli beta peptides, respectively) have been investigated by means of 2 mu 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, alpha-helices and beta-sheet structures. The undergoing secondary structure transitions from an alpha-helix to a beta-sheet observed for Lch alpha and Lch beta peptides, were not present in the Bli alpha component and provide new insights to understand their mechanism of action.
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