β-sheet elasticity of peptide self-assembly mimic, PSAM, with a grafted sequence characterized by comprehensive analyses of isomorphous crystals

Hideki Fujiwara, Kenta Hongo, Yuki Hori, Norio Yoshida, Koki Makabe

研究成果: Contribution to journalArticle査読

3 被引用数 (Scopus)

抄録

Peptides and proteins are self-assembled into β-rich self-assemblies such as amyloids in liquid water environments. Despite its importance, detailed structural analysis of this class is hindered by their insoluble and heterogeneous nature. For circumventing this problem, we designed a peptide self-assembly mimic (PSAM) that consists of a central single-layer β-sheet (SLB) capped by terminal domains. In a previous study, we grafted part of an amyloid forming chameleon sequence into a PSAM (termed PSAM-VLGDV1) and found a β-sheet bending at SLB induced by the grafted sequence using x-ray crystallography (Hori et al., 2019 [1]). Later, we found that another crystal structure of PSAM-VLGDV1 obtained from an isomorphous crystal had a different conformation and we gained an interest in the structural differences of PSAMs within isomorphous crystals. Herein, we report the structural variations trapped within isomorphous crystals by comprehensive structure determinations. Additionally, we demonstrate the structural plasticity of PSAM-VLGDV1 via molecular dynamics simulations. Hydration structure analysis revealed that water molecule locates on the β-sheet surface is important for its plasticity. Our findings suggest that a marginal structural difference can be trapped at the time of crystal core formation, which propagates during crystal growth. Our results suggest that structural plasticity of β-sheet would play an important role in the macroscopic shape formation of peptide self-assemblies.

本文言語英語
論文番号111161
ジャーナルJournal of Molecular Liquids
290
DOI
出版ステータス出版済み - 9 15 2019

All Science Journal Classification (ASJC) codes

  • 電子材料、光学材料、および磁性材料
  • 原子分子物理学および光学
  • 凝縮系物理学
  • 分光学
  • 物理化学および理論化学
  • 材料化学

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