NMR model structure of the antimicrobial peptide maximin 3

  • Silvia Benetti
  • Patrick Brendan Timmons
  • Chandralal M. HewageEmail author
Original Article


Maximin 3 is a 27-residue-long cationic antimicrobial peptide found in the skin secretion and brain of the Chinese red-belly toad Bombina maxima. The peptide is of biological interest as it possesses anti-HIV activity, not found in the other maximin peptides, in addition to antimicrobial, antitumor and spermicidal activities. The three-dimensional structure of maximin 3 was obtained in a 50/50% water/2,2,2-trifluoroethanol-d3 mixture using two-dimensional NMR spectroscopy. Maximin 3 was found to adopt an α-helical structure from residue G1 to A22, and a coil structure with a helical propensity in the C-terminal tail. The peptide is amphipathic, showing a clear separation between polar and hydrophobic residues. Interactions with sodium dodecyl sulfate micelles, a widely used bacterial membrane-mimicking environment, were modeled using molecular dynamics simulations. The peptide maintained an α-helical conformation, occasionally displaying a flexibility around residues G9 and G16, which is likely responsible for the peptide’s low haemolytic activity. It is found to preferentially adopt a position parallel to the micellar surface, establishing a number of hydrophobic and electrostatic interactions with it.


Antimicrobial peptide maximin NMR AMP modeling 



CH is grateful to John O’Brien and Manuel Ruether at Trinity College Dublin for NMR facilities, University College Dublin for a Research Scholarship to PBT, and ICHEC for access to supercomputer facilities. SB and PBT are joint first authors of this work. The solution structure of maximin 3 was deposited to the PDB at the RSCB with deposition code 6HZ2.


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Copyright information

© European Biophysical Societies' Association 2019

Authors and Affiliations

  1. 1.UCD School of Biomolecular and Biomedical Science, UCD Centre for Synthesis and Chemical Biology, UCD Conway InstituteUniversity College DublinDublin 4Ireland
  2. 2.Department of Chemical SciencesUniversità Degli Studi Di PadovaPadovaItaly

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