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Structure, dynamics and kinetics of two-component Lantibiotic Lichenicidin
Citation key ISI:000404541500041
Author de Miguel, Alejandra and Tapia-Rojo, Rafael and Utesch, Tillmann and Mroginski, Maria Andrea
Year 2017
ISSN 1932-6203
DOI 10.1371/journal.pone.0179962
Address 1160 BATTERY STREET, STE 100, SAN FRANCISCO, CA 94111 USA
Journal PLOS ONE
Volume 12
Number 6
Month JUN 27
Publisher PUBLIC LIBRARY SCIENCE
Abstract 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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