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Molecular insight into photoactivation of BLUF photoreceptor from QM/MM free energy calculation
https://repo.qst.go.jp/records/83940
https://repo.qst.go.jp/records/83940da681ae4-8b38-47f6-aaed-e73fa57a6c17
| Item type | 会議発表用資料 / Presentation(1) | |||||
|---|---|---|---|---|---|---|
| 公開日 | 2021-08-16 | |||||
| タイトル | ||||||
| タイトル | Molecular insight into photoactivation of BLUF photoreceptor from QM/MM free energy calculation | |||||
| 言語 | ||||||
| 言語 | eng | |||||
| 資源タイプ | ||||||
| 資源タイプ識別子 | http://purl.org/coar/resource_type/c_c94f | |||||
| 資源タイプ | conference object | |||||
| アクセス権 | ||||||
| アクセス権 | metadata only access | |||||
| アクセス権URI | http://purl.org/coar/access_right/c_14cb | |||||
| 著者 |
Masahiko, Taguchi
× Masahiko, Taguchi× Shun, Sakuraba× Soon Chan, Wai× Hidetoshi, Kono× Masahiko, Taguchi× Shun, Sakuraba× Soon Chan, Wai× Hidetoshi, Kono |
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| 抄録 | ||||||
| 内容記述タイプ | Abstract | |||||
| 内容記述 | OaPAC is a photoactivated enzyme that forms a homodimer. It has two BLUF photoreceptor domains with long coiled-coil C-terminal helixes connecting to the catalytic domains. It is thought that during photoactivation, hydrogen bonding network between Tyr6, Gln48, and chromophore is disrupted, and keto-enol tautomerization of Gln48 occurs in the BLUF domain. However, it remains to be solved how the structural change in the BLUF domain propagates towards the catalytic domain. To investigate the mechanism, we performed QM/MM free energy calculations of the BLUF domain at dark and light states. In the light state, we observed a distinct flip of Trp90 nearby the C-terminal helix, causing the subsequent structural changes in the BLUF core and the C-terminal helix. | |||||
| 会議概要（会議名, 開催地, 会期, 主催者等） | ||||||
| 内容記述タイプ | Other | |||||
| 内容記述 | 第59回日本生物物理学会年会 | |||||
| 発表年月日 | ||||||
| 日付 | 2021-11-26 | |||||
| 日付タイプ | Issued | |||||
