Energy Landscapes of Ligand Motion Inside the Tunnel-Like Cavity of Lipid Transfer Proteins: The Case of the Pru p 3 Allergen.

摘要: Allergies are a widespread problem in western countries, affecting large part of the population, with levels prevalence increasingly rising due to reasons still not understood. Evidence accumulated recent years points an essential role played by ligands allergen proteins sensitization phase allergies. In this regard, we recently identified natural ligand Pru p 3, lipid transfer protein, major from peach fruit and model food allergy. The 3 has been shown play key other plant sources that provoke cross-reactivity proportion patients allergic peach. However, question which is binding pose its carrier how it can be transferred receptors immune system where develops function as coadjuvant was elucidated. work, different molecular dynamics simulations have considered starting study properties ligand–protein solution. Besides, energy landscape based on collective variables describe process motion within cavity obtained using well-tempered metadynamics. revealed differences between distinct modes, also important aspects throughout relevant binding–unbinding process. Our findings potentially interesting for studying protein–ligand systems beyond specific case protein dealt here.