Using THz Spectroscopy, Evolutionary Network Analysis Methods, and MD Simulation to Map the Evolution of Allosteric Communication Pathways in c-Type Lysozymes

Molecular Biology and Evolution
K N Woods, Juergen Pfeffer

Abstract

It is now widely accepted that protein function is intimately tied with the navigation of energy landscapes. In this framework, a protein sequence is not described by a distinct structure but rather by an ensemble of conformations. And it is through this ensemble that evolution is able to modify a protein's function by altering its landscape. Hence, the evolution of protein functions involves selective pressures that adjust the sampling of the conformational states. In this work, we focus on elucidating the evolutionary pathway that shaped the function of individual proteins that make-up the mammalian c-type lysozyme subfamily. Using both experimental and computational methods, we map out specific intermolecular interactions that direct the sampling of conformational states and accordingly, also underlie shifts in the landscape that are directly connected with the formation of novel protein functions. By contrasting three representative proteins in the family we identify molecular mechanisms that are associated with the selectivity of enhanced antimicrobial properties and consequently, divergent protein function. Namely, we link the extent of localized fluctuations involving the loop separating helices A and B with shifts in th...Continue Reading

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Citations

Feb 6, 2014·PLoS Genetics·Jianquan ChenFanxin Long
Dec 1, 2017·Proceedings of the National Academy of Sciences of the United States of America·Daniele GranataVincenzo Carnevale
Jan 31, 2018·Scientific Reports·Sergiy TyukhtenkoAlexandros Makriyannis
Nov 17, 2016·Scientific Reports·Kristina N WoodsJudith Klein-Seetharaman

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