Visualization of Allostery in P-Selectin Lectin Domain Using Md Simulations
文献类型：期刊论文
| 作者 | Lv SQ(吕守芹) ; Zhang Y(章燕); Long M(龙勉)
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| 刊名 | PLOS ONE
 |
| 出版日期 | 2010 |
| 卷号 | 5期号:12页码:- |
| 通讯作者邮箱 | mlong@imech.ac.cn |
| ISSN号 | 1932-6203 |
| 通讯作者 | Lu, SQ (reprint author), Chinese Acad Sci, Inst Mech, Key Lab Micrograv, Beijing 100080, Peoples R China. |
| 产权排序 | [Lue, Shouqin; Zhang, Yan; Long, Mian] Chinese Acad Sci, Inst Mech, Key Lab Micrograv, Beijing 100080, Peoples R China; [Lue, Shouqin; Zhang, Yan; Long, Mian] Chinese Acad Sci, Inst Mech, Natl Micrograv Lab, Beijing 100080, Peoples R China; [Lue, Shouqin; Zhang, Yan; Long, Mian] Chinese Acad Sci, Inst Mech, Ctr Biomech & Bioengn, Beijing 100080, Peoples R China |
| 中文摘要 | Allostery of P-selectin lectin (Lec) domain followed by an epithelial growth factor (EGF)-like domain is essential for its biological functionality, but the underlying pathways have not been well understood. Here the molecular dynamics simulations were performed on the crystallized structures to visualize the dynamic conformational change for state 1 (S1) or state 2 (S2) Lec domain with respective bent (B) or extended (E) EGF orientation. Simulations illustrated that both S1 and S2 conformations were unable to switch from one to another directly. Instead, a novel S1' conformation was observed from S1 when crystallized B-S1 or reconstructed "E-S1" structure was employed, which was superposed well with that of equilibrated S1 Lec domain alone. It was also indicated that the corresponding allosteric pathway from S1 to S1' conformation started with the separation between residues Q30 and K67 and terminated with the release of residue N87 from residue C109. These results provided an insight into understanding the structural transition and the structure-function relationship of P-selectin allostery. |
| 类目[WOS] | Multidisciplinary Sciences |
| 研究领域[WOS] | Science & Technology - Other Topics |
| 关键词[WOS] | FORMS CATCH BONDS ; MOLECULAR-DYNAMICS ; CELL-ADHESION ; LIGAND RECOGNITION ; LEUKOCYTE ADHESION ; BINDING ; SHEAR ; FORCE ; DISSOCIATION ; INTEGRIN |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000285084100036 |
| 源URL | [http://dspace.imech.ac.cn/handle/311007/58593]  |
| 专题 | 力学研究所_国家微重力实验室 |
| 推荐引用方式 GB/T 7714 | Lv SQ,Zhang Y,Long M. Visualization of Allostery in P-Selectin Lectin Domain Using Md Simulations[J]. PLOS ONE,2010,5(12):-. |
| APA | 吕守芹,章燕,&龙勉.(2010).Visualization of Allostery in P-Selectin Lectin Domain Using Md Simulations.PLOS ONE,5(12),-. |
| MLA | 吕守芹,et al."Visualization of Allostery in P-Selectin Lectin Domain Using Md Simulations".PLOS ONE 5.12(2010):-. |
入库方式： OAI收割
来源：力学研究所
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