Vectorial insertion of a β-helical peptide into membrane: a theoretical study on polytheonamide B.

ABSTRACT: Spontaneous unidirectional, or vectorial, insertion of transmembrane peptides is a fundamental biophysical process for toxin and viral actions. Polytheonamide B (pTB) is a potent cytotoxic peptide with a β^6.3-helical structure. Previous experimental studies revealed that the pTB inserts into the membrane in a vectorial fashion and forms a channel with its single molecular length long enough to span the membrane. Also, molecular dynamics simulation studies demonstrated that the pTB is prefolded in aqueous solution. These are unique features of pTB because most of the peptide toxins form channels through oligomerization of transmembrane helices. Here, we performed all-atom molecular dynamics simulations to examine the dynamic mechanism of the vectorial insertion of pTB, providing

SUBMITTER: Kalathingal M 

PROVIDER: S-EPMC8595747 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature