Androctonin, a Novel Antimicrobial Peptide from Scorpion Androctonus Australis : Solution Structure and Molecular Dynamics Simulations in the Presence of a Lipid Monolayer - Archive ouverte HAL
Article Dans Une Revue Journal of Biomolecular Structure and Dynamics Année : 1999

Androctonin, a Novel Antimicrobial Peptide from Scorpion Androctonus Australis : Solution Structure and Molecular Dynamics Simulations in the Presence of a Lipid Monolayer

Nicolas Mandard
  • Fonction : Auteur
Denise Sy
  • Fonction : Auteur
Corinne Maufrais
Jean-Marc Bonmatin
Philippe Bulet
Charles Hetru
  • Fonction : Auteur
Françoise Vovelle
  • Fonction : Auteur

Résumé

Androctonin is a highly cationic antimicrobial peptide from scorpion exhibiting a broad spectrum of activities against bacteria and fungi. It contains 25 amino acids including four cysteine residues forming two disulfide bridges. We report here on the determination of its solution structure by conventional two-dimensional (2D) 1H-NMR spectroscopy and molecular modelling using distance geometry and molecular dynamics methods. The structure of androctonin involves a well-defined highly twisted anti-parallel beta-sheet with strands connected by a more variable positively charged turn. A comparison with the structure of tachyplesin I (horseshoe crab) reveals that the amphiphilic character of the protein surface of this homologous peptide is not observed in androctonin. We have undertaken a 200-ps molecular dynamics simulation study on a system including one androctonin molecule and a monolayer of DMPG (1,2-dimyristoylphosphatidylglycerol) lipids. On the basis of this simulation, the first steps of the membrane permeabilization process are discussed.
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Dates et versions

hal-02082519 , version 1 (28-03-2019)

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Nicolas Mandard, Denise Sy, Corinne Maufrais, Jean-Marc Bonmatin, Philippe Bulet, et al.. Androctonin, a Novel Antimicrobial Peptide from Scorpion Androctonus Australis : Solution Structure and Molecular Dynamics Simulations in the Presence of a Lipid Monolayer. Journal of Biomolecular Structure and Dynamics, 1999, 17 (2), pp.367-380. ⟨10.1080/07391102.1999.10508368⟩. ⟨hal-02082519⟩
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