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Structure, dynamics and kinetics of two-component Lantibiotic Lichenicidin

Author

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  • Alejandra de Miguel
  • Rafael Tapia-Rojo
  • Tillmann Utesch
  • Maria Andrea Mroginski

Abstract

Two variants of the two-component Lantibiotic Lichenicidin, produced by the strains B. Licheniformis VK21 and I89 (Lchα/ Lchβ and Bliα/ Bliβ 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, α-helices and β-sheet structures. The undergoing secondary structure transitions from an α-helix to a β-sheet observed for Lchα and Lchβ peptides, were not present in the Bliα component and provide new insights to understand their mechanism of action.

Suggested Citation

  • Alejandra de Miguel & Rafael Tapia-Rojo & Tillmann Utesch & Maria Andrea Mroginski, 2017. "Structure, dynamics and kinetics of two-component Lantibiotic Lichenicidin," PLOS ONE, Public Library of Science, vol. 12(6), pages 1-22, June.
    • Handle: RePEc:plo:pone00:0179962
    DOI: 10.1371/journal.pone.0179962
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