Understanding the regulation mechanisms of PAF receptor by agonists and antagonists: Molecular modeling and molecular dynamics simulation studies
文献类型：期刊论文
| 作者 | Gui, Chunshan; Zhu, Weiliang ; Chen, Gang; Luo, Xiaomin; Liew, Oi W.; Puah, Chum M.; Chen, Kaixian; Jiang, Hualiang
|
| 刊名 | PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
 |
| 出版日期 | 2007-04 |
| 卷号 | 67期号:1页码:41-52 |
| 关键词 | PAFR GPCR homology modeling molecular docking molecular dynamics simulation |
| ISSN号 | 0887-3585 |
| DOI | 10.1002/prot.21213 |
| 文献子类 | Article |
| 英文摘要 | Platelet-activating factor receptor (PAFR) is a member of G-protein coupled receptor (GPCR) superfamily. Understanding the regulation mechanisms of PAFR by its agonists and antagonists at the atomic level is essential for designing PAFR antagonists as drug candidates for treating PAF-mediated diseases. In this study, a 3D model of PAFR was constructed by a hierarchical approach integrating homology modeling, molecular docking and molecular dynamics (MD) simulations. Based on the 3D model, regulation mechanisms of PAFR by agonists and antagonists were investigated via three 8-ns MD simulations on the systems of apo-PAFR, PAFR-PAF and PAFR-GB. The simulations revealed that binding of PAF to PAFR triggers the straightening process of the kinked helix VI, leading to its activated state. In contrast, binding of GB to PAFR locks PAFR in its inactive state. Proteins 2007;67:41-52. (c) 2007 Wiley-Liss, Inc. |
| WOS关键词 | PLATELET-ACTIVATING-FACTOR ; PROTEIN-COUPLED RECEPTORS ; LIGAND-BINDING ; 3-DIMENSIONAL STRUCTURE ; CYSTEINE RESIDUE-110 ; SIGNAL-TRANSDUCTION ; SEQUENCE ALIGNMENT ; CRYSTAL-STRUCTURE ; BOVINE RHODOPSIN ; INHIBITORY MODE |
| WOS研究方向 | Biochemistry & Molecular Biology ; Biophysics |
| 语种 | 英语 |
| WOS记录号 | WOS:000244509700005 |
| 出版者 | WILEY-LISS |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/273303]  |
| 专题 | 药物发现与设计中心 |
| 通讯作者 | Zhu, Weiliang |
| 作者单位 | 1.Singapore Polytech, Technol Ctr Life Sci, Singapore 139651, Singapore 2.E China Univ Sci & Technol, Sch Sci, Shanghai 200237, Peoples R China 3.Chinese Acad Sci, Shanghai Inst Mat Med, Drug Discovery & Design Ctr, Shanghai 201203, Peoples R China |
| 推荐引用方式 GB/T 7714 | Gui, Chunshan,Zhu, Weiliang,Chen, Gang,et al. Understanding the regulation mechanisms of PAF receptor by agonists and antagonists: Molecular modeling and molecular dynamics simulation studies[J]. PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS,2007,67(1):41-52. |
| APA | Gui, Chunshan.,Zhu, Weiliang.,Chen, Gang.,Luo, Xiaomin.,Liew, Oi W..,...&Jiang, Hualiang.(2007).Understanding the regulation mechanisms of PAF receptor by agonists and antagonists: Molecular modeling and molecular dynamics simulation studies.PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS,67(1),41-52. |
| MLA | Gui, Chunshan,et al."Understanding the regulation mechanisms of PAF receptor by agonists and antagonists: Molecular modeling and molecular dynamics simulation studies".PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS 67.1(2007):41-52. |
入库方式： OAI收割
来源：上海药物研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。