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Molecular dynamics study of conformational changes in human serum albumin by binding of fatty acids
https://repository.lib.tottori-u.ac.jp/records/7348
https://repository.lib.tottori-u.ac.jp/records/734850075638-a0a1-4ece-a37c-58fe6d802e3a
| 名前 / ファイル | ライセンス | アクション |
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p64(3)_730.pdf (934.6 kB)
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| Item type | 学術雑誌論文 / Journal Article(1) | |||||||||
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| 公開日 | 2019-09-19 | |||||||||
| タイトル | ||||||||||
| タイトル | Molecular dynamics study of conformational changes in human serum albumin by binding of fatty acids | |||||||||
| 言語 | en | |||||||||
| 言語 | ||||||||||
| 言語 | eng | |||||||||
| キーワード | ||||||||||
| 主題Scheme | Other | |||||||||
| 主題 | molecular dynamics simulations | |||||||||
| キーワード | ||||||||||
| 主題Scheme | Other | |||||||||
| 主題 | human serum albumin | |||||||||
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| 主題Scheme | Other | |||||||||
| 主題 | fatty acid | |||||||||
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| 主題Scheme | Other | |||||||||
| 主題 | conformational changes | |||||||||
| キーワード | ||||||||||
| 主題Scheme | Other | |||||||||
| 主題 | drug‐binding site | |||||||||
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| 主題Scheme | Other | |||||||||
| 主題 | principal component analysis | |||||||||
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| 言語 | en | |||||||||
| 主題Scheme | Other | |||||||||
| 主題 | molecular dynamics simulations | |||||||||
| キーワード | ||||||||||
| 言語 | en | |||||||||
| 主題Scheme | Other | |||||||||
| 主題 | human serum albumin | |||||||||
| キーワード | ||||||||||
| 言語 | en | |||||||||
| 主題Scheme | Other | |||||||||
| 主題 | fatty acid | |||||||||
| キーワード | ||||||||||
| 言語 | en | |||||||||
| 主題Scheme | Other | |||||||||
| 主題 | conformational changes | |||||||||
| キーワード | ||||||||||
| 言語 | en | |||||||||
| 主題Scheme | Other | |||||||||
| 主題 | drug‐binding site | |||||||||
| キーワード | ||||||||||
| 言語 | en | |||||||||
| 主題Scheme | Other | |||||||||
| 主題 | principal component analysis | |||||||||
| 資源タイプ | ||||||||||
| 資源タイプ | journal article | |||||||||
| 著者 |
Fujiwara, Shin-ichi
× Fujiwara, Shin-ichi
× Amisaki, Takashi
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| 著者所属（英） | ||||||||||
| 言語 | en | |||||||||
| 値 | Department of Biological Regulation, Faculty of Medicine, Tottori University | |||||||||
| 著者所属（英） | ||||||||||
| 言語 | en | |||||||||
| 値 | Department of Biological Regulation, Faculty of Medicine, Tottori University | |||||||||
| 抄録 | ||||||||||
| 内容記述タイプ | Other | |||||||||
| 内容記述 | Human serum albumin (HSA) binds with fatty acids under normal physiologic conditions. To date, there is little published information on the tertiary structure of HSA-fatty acid complex in aqueous solution. In the present study, we used molecular dynamics (MD) simulations to elucidate possible structural changes of HSA brought about by the binding of fatty acids. Both unliganded HSA and HSA-fatty acid complex models for MD calculations were constructed based on the X‐ray crystal structures. Five myristates (MYRs) were bound in the HSA-fatty acid complex model. In the present MD study, the motion of domains I and III caused by the binding of MYR molecules increased the radius of gyration of HSA. Root‐mean‐square fluctuations from the MD simulations revealed that the atomic fluctuations of the specific amino acids at drug‐binding site I that can regulate the drug‐binding affinity were increased by the binding of MYR molecules. Primary internal motions, characterized by the first three principal components, were observed mainly at domains I and III in the principal component analysis for trajectory data. The directional motion projected on the first principal component of unliganded HSA was conserved in HSA-MYR complex as the third principal directional motion with higher frequency. However, the third principal directional motion in unliganded HSA turned into the first principal directional motion with lower frequency in the HSA-MYR complex. Thus, the present MD study provides insights into the possible conformational changes of HSA caused by the binding of fatty acids. Proteins 2006. © 2006 Wiley‐Liss, Inc. | |||||||||
| 書誌情報 |
Proteins : structure, function, and genetics en : Proteins : structure, function, and genetics 巻 64, 号 3, p. 730-739, 発行日 2006-07-07 |
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| 出版者 | ||||||||||
| 出版者 | Wiley‐Liss, Inc. | |||||||||
| ISSN | ||||||||||
| 収録物識別子タイプ | ISSN | |||||||||
| 収録物識別子 | 10970134 | |||||||||
| 書誌レコードID | ||||||||||
| 収録物識別子タイプ | NCID | |||||||||
| 収録物識別子 | AA11626960 | |||||||||
| DOI | ||||||||||
| 関連タイプ | isVersionOf | |||||||||
| 識別子タイプ | DOI | |||||||||
| 関連識別子 | 10.1002/prot.21053 | |||||||||
| 権利 | ||||||||||
| 権利情報 | Copyright © 2006 Wiley‐Liss, Inc. | |||||||||
| 情報源 | ||||||||||
| 関連名称 | This is the peer reviewed version of the following article: Shin-ichi Fujiwara, Takashi Amisaki.. Molecular dynamics study of conformational changes in human serum albumin by binding of fatty acids. Proteins : structure, function, and genetics . 2006, 64( | |||||||||
| 関連サイト | ||||||||||
| 識別子タイプ | URI | |||||||||
| 関連識別子 | https://onlinelibrary.wiley.com/doi/full/10.1002/prot.21053 | |||||||||
| 関連名称 | https://onlinelibrary.wiley.com/doi/full/10.1002/prot.21053 | |||||||||
| 著者版フラグ | ||||||||||
| 出版タイプ | AM | |||||||||
