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

炭竈, 享司; Kalathinga, Mahroof; Sumikama, Takashi; Oiki, Shigetoshi; Saito, Shinji

doi:10.1016/j.bpj.2021.09.028

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

https://doi.org/10.24517/00064337

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NA-PR-SUMIKAMA-T-4786.pdf (1.3 MB)

Item type

学術雑誌論文 / Journal Article(1)

公開日

2021-11-04

タイトル

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

言語

eng

資源タイプ

資源タイプ識別子

http://purl.org/coar/resource_type/c_6501

資源タイプ

journal article

ID登録

10.24517/00064337

ID登録タイプ

JaLC

著者

Kalathinga, Mahroof

Sumikama, Takashi

WEKO 84157
e-Rad 30579412

	Sumikama, Takashi

Search repository

Oiki, Shigetoshi

Saito, Shinji

著者別表示

炭竈, 享司

提供者所属

内容記述タイプ

Other

内容記述

金沢大学ナノ生命科学研究所

書誌情報

Biophysical Journal

巻 120, 号 21, p. 4786-4797, 発行日 2021-11-02

ISSN

収録物識別子タイプ

ISSN

収録物識別子

0006-3495

ISSN

収録物識別子タイプ

ISSN

収録物識別子

1542-0086

NCID

収録物識別子タイプ

NCID

収録物識別子

AA00566095

DOI

関連識別子

10.1016/j.bpj.2021.09.028

出版者

Biophysical Society / Elsevier

抄録

内容記述タイプ

Abstract

内容記述

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 β6.3-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 underlying elementary processes of the membrane insertion of a prefolded single transmembrane peptide. We find that the insertion of pTB proceeds with only the local lateral compression of the membrane in three successive phases: “landing,” “penetration,” and “equilibration” phases. The free energy calculations using the replica-exchange umbrella sampling simulations present an energy cost of 4.3 kcal/mol at the membrane surface for the membrane insertion of pTB from bulk water. The trajectories of membrane insertion revealed that the insertion process can occur in two possible pathways, namely “trapped” and “untrapped” insertions; in some cases, pTB is trapped in the upper leaflet during the penetration phase. Our simulations demonstrated the importance of membrane anchoring by the hydrophobic N-terminal blocking group in the landing phase, leading to subsequent vectorial insertion.

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Embargo Period 12 months

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出版タイプ

出版タイプResource

http://purl.org/coar/version/c_ab4af688f83e57aa

関連識別子

http://www.elsevier.com/locate/issn/

関連識別子

http://www.cell.com/biophysj/

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2023-07-27 10:16:31.697926

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

× Kalathinga, Mahroof

× Sumikama, Takashi

× Oiki, Shigetoshi

× Saito, Shinji

× 炭竈, 享司

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