Molecular dynamics simulations of bovine lactoferricin: turning a helix into a sheet

Biometals : an International Journal on the Role of Metal Ions in Biology, Biochemistry, and Medicine
N ZhouHans J Vogel

Abstract

Bovine lactoferricin is a 25-residue peptide that is excised through pepsin cleavage in the stomach from the intact 80 kDa bovine milk protein lactoferrin. This basic peptide contains a single disulfide crosslink and is considerably more active as an antimicrobial peptide than the intact protein. It has been suggested that the dramatic difference in potency is related to a change in the secondary and tertiary structure of this peptide, moving from a mixed alpha-helical beta-strand region in the protein to an amphipathic twisted antiparallel beta-sheet in the peptide. Here we have used equilibrium and restrained molecular dynamics calculations to compare the stability of the solution structure of the isolated peptide with that excised from the intact protein. Simulations were performed for fully solvated peptides in the absence and presence of 250 mM salt. Our results show that the peptide as released from the protein is relatively unstable, particularly in the absence of salt. However, even though the simulations extended over 60 nsecs, no interconversion could be observed between the crystal and solution structures, unless a relatively small directional force was exerted on the peptide. A pathway for the structural transition ...Continue Reading

Citations

Jul 29, 2005·Antimicrobial Agents and Chemotherapy·Howard N HunterHans J Vogel
Aug 29, 2006·Biochemistry and Cell Biology = Biochimie Et Biologie Cellulaire·Weiguo JingHans J Vogel
Oct 6, 2014·Comptes rendus biologies·Elrashdy M RedwanHussein Al-Mehdar
Nov 20, 2010·Biometals : an International Journal on the Role of Metal Ions in Biology, Biochemistry, and Medicine·Isabella DaidoneFernando Mazza
Jun 8, 2006·Biochimica Et Biophysica Acta·David I ChanHans J Vogel
Apr 23, 2005·Biochemical and Biophysical Research Communications·Francesco GiansantiGiovanni Antonini
Dec 17, 2009·Biochimica Et Biophysica Acta·Leonard T NguyenHans J Vogel
Nov 20, 2014·Nutrition Reviews·Yunlei ZhangLigia R Rodrigues
Apr 28, 2016·Journal of Chemical Theory and Computation·Francois VillemotArjan van der Vaart
Jun 28, 2017·PloS One·Alejandra de MiguelMaria Andrea Mroginski
Feb 2, 2010·Langmuir : the ACS Journal of Surfaces and Colloids·Marjolaine ArseneaultMichel Pézolet

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