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Theoretical analysis on hydrogen-bonded structures of the enhanced green fluorescent protein with multi-component density functional theory
https://repo.qst.go.jp/records/2000666
https://repo.qst.go.jp/records/200066665ee73c1-5820-4391-9f4b-12bf8a8e4fa6
| アイテムタイプ | 学術雑誌論文 / Journal Article(1) | |||||||||||||||||||
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| 公開日 | 2024-09-06 | |||||||||||||||||||
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| タイトル | Theoretical analysis on hydrogen-bonded structures of the enhanced green fluorescent protein with multi-component density functional theory | |||||||||||||||||||
| 言語 | en | |||||||||||||||||||
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| 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 | |||||||||||||||||||
| 著者 |
Takakuwa Mio
× Takakuwa Mio
× Kita Yukiumi
× Shimazaki Tomomi
× Kanematsu Yusuke
× Ishimoto Takayoshi
× Adachi Motoyasu
× Tachikawa Masanori
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| 抄録 | ||||||||||||||||||||
| 内容記述タイプ | Abstract | |||||||||||||||||||
| 内容記述 | Recently, a neutron crystallography of the enhanced green fluorescent protein (EGFP) has reported that the heavy water molecule directly hydrogen-bonded to the chromophore of EGFP, DOD323, has a longer bond length than other heavy water molecules. This remarkable elongation of bond length is because of intrinsic electrostatic potential inside EGFP, but its physicochemical origin has not been fully understood, yet. To clarify the phenomenon, we theoretically investigated the effect of residues surrounding the chromophore on the hydrogen-bonded structure around the chromophore with multi-component density functional theory. We focused on Arg96, Thr203, and Glu222, which are directly hydrogen-bonded to the chromophore. We theoretically confirmed that Arg96 and Thr203 affect the geometric asymmetrization of DOD323 quantitatively. Arg96 and Thr203 also stabilize the anionic (deprotonated) form of the chromophore, and the absence of even one of both residues causes the proton/deuteron transfer from the neighboring His148. Our results suggest that Arg96 and Thr203 have a significant effect on the charge states of the chromophore and His148. | |||||||||||||||||||
| 書誌情報 |
Bull. Chem. Soc. Jpn. 巻 96, 号 7, p. 711-716, 発行日 2023-07 |
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| 出版者 | Oxford University Press | |||||||||||||||||||
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| 収録物識別子タイプ | ISSN | |||||||||||||||||||
| 収録物識別子 | 1348-0634 | |||||||||||||||||||
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| 識別子タイプ | DOI | |||||||||||||||||||
| 関連識別子 | 10.1246/bcsj.20230085 | |||||||||||||||||||
