Induced-fit or preexisting equilibrium dynamics? Lessons from protein crystallography and MD simulations on acetylcholinesterase and implications for structure-based drug design
文献类型：期刊论文
| 作者 | Xu, Yechun2,3 ; Colletier, Jacques Ph.4; Jiang, Hualiang1,5; Silman, Israel3; Sussman, Joel L.2; Weik, Martin4
|
| 刊名 | PROTEIN SCIENCE
 |
| 出版日期 | 2008-04 |
| 卷号 | 17期号:4页码:601-605 |
| 关键词 | x-ray crystallography protein dynamics conformational energy landscape ligand binding structure-based drug design molecular dynamics simulation acetylcholinesterase |
| ISSN号 | 0961-8368 |
| DOI | 10.1110/ps.083453808 |
| 文献子类 | Article |
| 英文摘要 | Crystal structures of acetylcholinesterase complexed with ligands are compared with side-chain conformations accessed by native acetylcholinesterase in molecular dynamics (MD) simulations. Several crystallographic conformations of a key residue in a specific binding site are accessed in a simulation of native acetylcholinesterase, although not seen in rotomer plots. Conformational changes upon ligand binding thus involve preexisting equilibrium dynamics. Consequently, rational drug design could benefit significantly from conformations monitored by MD simulations of native targets. |
| WOS关键词 | TORPEDO-CALIFORNICA ACETYLCHOLINESTERASE ; PARTICLE MESH EWALD ; ACTIVE-SITE GORGE ; MOLECULAR-DYNAMICS ; PERIPHERAL SITE ; BINDING ; INHIBITORS ; COMPLEXES |
| WOS研究方向 | Biochemistry & Molecular Biology |
| 语种 | 英语 |
| WOS记录号 | WOS:000254197800001 |
| 出版者 | COLD SPRING HARBOR LAB PRESS, PUBLICATIONS DEPT |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/272953]  |
| 专题 | 药物发现与设计中心 |
| 通讯作者 | Weik, Martin |
| 作者单位 | 1.Chinese Acad Sci, Ctr Drug Discovery & Disign, Shanghai Inst Mat Med, Shanghai 201203, Peoples R China; 2.Weizmann Inst Sci, Dept Biol Struct, IL-76100 Rehovot, Israel; 3.Weizmann Inst Sci, Dept Neurobiol, IL-76100 Rehovot, Israel; 4.Univ Grenoble 1, Lab Biophys Mol, Inst Biol Struct, CEA CNRS, F-38027 Grenoble, France; 5.E China Univ Sci & Technol, Sch Pharm, Shanghai 200237, Peoples R China |
| 推荐引用方式 GB/T 7714 | Xu, Yechun,Colletier, Jacques Ph.,Jiang, Hualiang,et al. Induced-fit or preexisting equilibrium dynamics? Lessons from protein crystallography and MD simulations on acetylcholinesterase and implications for structure-based drug design[J]. PROTEIN SCIENCE,2008,17(4):601-605. |
| APA | Xu, Yechun,Colletier, Jacques Ph.,Jiang, Hualiang,Silman, Israel,Sussman, Joel L.,&Weik, Martin.(2008).Induced-fit or preexisting equilibrium dynamics? Lessons from protein crystallography and MD simulations on acetylcholinesterase and implications for structure-based drug design.PROTEIN SCIENCE,17(4),601-605. |
| MLA | Xu, Yechun,et al."Induced-fit or preexisting equilibrium dynamics? Lessons from protein crystallography and MD simulations on acetylcholinesterase and implications for structure-based drug design".PROTEIN SCIENCE 17.4(2008):601-605. |
入库方式： OAI收割
来源：上海药物研究所
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