Variation of free‐energy landscape of the p53 C‐terminal domain induced by acetylation: Enhanced conformational sampling

Iida, Shinji; Mashimo, Tadaaki; Kurosawa, Takashi et al.

Journal of Computational Chemistry, 2016, 37(31), 2687-2700

アクセス数:815件（2025-07-02 20:23 集計）

固定URL: https://hdl.handle.net/11094/71263

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タイトル
Variation of free‐energy landscape of the p53 C‐terminal domain induced by acetylation: Enhanced conformational sampling
著者
著者名
Iida, Shinji
著者名
Mashimo, Tadaaki
著者名
Kurosawa, Takashi
NRID
1000000209214 1000000209214
researchmap permalink
read0014254 read0014254
Scopus Author ID
7102337557 7102337557
著者名
Hojo, Hironobu
著者名
Muta, Hiroya
NRID
1000040153770 1000040153770
researchmap permalink
read0014440 read0014440
著者名
Goto, Yuji
NRID
1000060357895 1000060357895
著者名
Fukunishi, Yoshifumi
NRID
1000080134485 1000080134485
著者名
Haruki, Nakamura
NRID
1000080265719 1000080265719
著者名
Junichi, Higo
キーワード等
free energy landscape
p53 C‐terminal
intrinsically disordered
post‐translation modification
multicanonical
内容
Shinji Iida, Tadaaki Mashimo, Takashi Kurosawa, Hironobu Hojo, Hiroya Muta, Yuji Goto, Yoshifumi Fukunishi, Haruki Nakamura, and Junichi Higo, "Variation of free‐energy landscape of the p53 C‐terminal domain induced by acetylation: Enhanced conformational sampling", Journal of Computational Chemistry, 37, 2687-2700, Wiley, 2016
抄録
The C‐terminal domain (CTD) of tumor suppressor protein p53 is an intrinsically disordered region that binds to various partner proteins, where lysine of CTD is acetylated/nonacetylated and histidine neutralized/non‐neutralized. Because of the flexibility of the unbound CTD, a free‐energy landscape (FEL) is a useful quantity for determining its statistical properties. We conducted enhanced conformational sampling of CTD in the unbound state via virtual system coupled multicanonical molecular dynamics, in which the lysine was acetylated or nonacetylated and histidine was charged or neutralized. The fragments were expressed by an all‐atom model and were immersed in an explicit solvent. The acetylation and charge‐neutralization varied FEL greatly, which might be convenient to exert a hub property. The acetylation slightly enhanced alpha‐helix structures that are more compact than sheet/loop conformations. The charge‐neutralization produced hairpins. Additionally, circular dichroism experiments confirmed the computational results. We propose possible binding mechanisms of CTD to partners by investigating FEL.
出版者
Wiley
収録物名
Journal of Computational Chemistry
巻(号)
37(31)
ページ
2687-2700
刊行年月
2016-10
言語
英語
ハンドルURL
https://hdl.handle.net/11094/71263
eISSN
1096987X
NCID
AA11623124
関連情報 (isIdenticalTo)
DOI (出版社版)
https://doi.org/10.1002/jcc.24494
アクセス権
open access
権利情報
© 2016 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc. This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.
出版タイプ
Version of Record
カテゴリ
学術雑誌論文 Journal Article