ShanghaiTech University Knowledge Management System
| MD Simulations Revealing Special Activation Mechanism of Cannabinoid Receptor 1 | |
| 2022-03-29 | |
| 发表期刊 | FRONTIERS IN MOLECULAR BIOSCIENCES
 |
| EISSN | 2296-889X |
| 卷号 | 9 |
| 发表状态 | 已发表 |
| DOI | 10.3389/fmolb.2022.860035 |
| 摘要 | Cannabinoid receptor 1 (CB1) is a G protein-coupled receptor (GPCR) that is gaining much interest for its regulating role in the central nervous system and its value as a drug target. Structures of CB1 in inactive and active states have revealed conformational change details that are not common in other GPCRs. Here, we performed molecular dynamics simulations of CB1 in different ligand binding states and with mutations to reveal its activation mechanism. The conformational change of the "twin toggle switch" residues F200(3.36) and W356(6.48) that correlates with ligand efficacy is identified as a key barrier step in CB1 activation. Similar conformational change of residues 3.36/6.48 is also observed in melanocortin receptor 4, showing this "twin toggle switch" residue pair is crucial for the activation of multiple GPCR members. |
| 关键词 | cannabinoid receptor CB1 molecular dynamics simulations G protein-coupled receptor activation mechanism MD |
| URL | 查看原文 |
| 收录类别 | SCI ; SCIE |
| 语种 | 英语 |
| WOS研究方向 | Biochemistry & Molecular Biology |
| WOS类目 | Biochemistry & Molecular Biology |
| WOS记录号 | WOS:000783640400001 |
| 出版者 | FRONTIERS MEDIA SA |
| 引用统计 | |
| 文献类型 | 期刊论文 |
| 条目标识符 | https://kms.shanghaitech.edu.cn/handle/2MSLDSTB/176047 |
| 专题 | iHuman研究所_PI研究组_赵素文组 生命科学与技术学院 iHuman研究所 iHuman研究所_PI研究组_华甜组 |
| 通讯作者 | Liu, Haiguang; Zhao, Suwen |
| 作者单位 | 1.Shanghai Tech Univ, Human Inst, Shanghai, Peoples R China 2.Beijing Computat Sci Res Ctr, Complex Syst Div, Beijing, Peoples R China 3.ShanghaiTech Univ, Sch Life Sci & Technol, Shanghai, Peoples R China |
| 第一作者单位 | 上海科技大学 |
| 通讯作者单位 | 上海科技大学; 生命科学与技术学院 |
| 第一作者的第一单位 | 上海科技大学 |
| 推荐引用方式 GB/T 7714 | Wu, Yiran,Li, Xuanxuan,Hua, Tian,et al. MD Simulations Revealing Special Activation Mechanism of Cannabinoid Receptor 1[J]. FRONTIERS IN MOLECULAR BIOSCIENCES,2022,9. |
| APA | Wu, Yiran,Li, Xuanxuan,Hua, Tian,Liu, Zhi-Jie,Liu, Haiguang,&Zhao, Suwen.(2022).MD Simulations Revealing Special Activation Mechanism of Cannabinoid Receptor 1.FRONTIERS IN MOLECULAR BIOSCIENCES,9. |
| MLA | Wu, Yiran,et al."MD Simulations Revealing Special Activation Mechanism of Cannabinoid Receptor 1".FRONTIERS IN MOLECULAR BIOSCIENCES 9(2022). |
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