| Visualization of Allostery in P-Selectin Lectin Domain Using Md Simulations |
| Lv SQ(吕守芹) ; Zhang Y(章燕); Long M(龙勉); Lu, SQ (reprint author), Chinese Acad Sci, Inst Mech, Key Lab Micrograv, Beijing 100080, Peoples R China.
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| 发表期刊 | PLOS ONE
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| 2010
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| 卷号 | 5期号:12页码:- |
| ISSN | 1932-6203
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| 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. |
| DOI | 10.1371/journal.pone.0015417
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| 收录类别 | SCI
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| 语种 | 英语
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| WOS记录号 | WOS:000285084100036
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| 关键词[WOS] | FORMS CATCH BONDS
; MOLECULAR-DYNAMICS
; CELL-ADHESION
; LIGAND RECOGNITION
; LEUKOCYTE ADHESION
; BINDING
; SHEAR
; FORCE
; DISSOCIATION
; INTEGRIN
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| WOS研究方向 | Science & Technology - Other Topics
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| WOS类目 | Multidisciplinary Sciences
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| 项目资助者 | National Natural Science Foundation of China [10702075, 30670172, 30730032, 10332060]
; National Key Basic Research Foundation of China [2006CB910303]
; CAS [KSCX2-YW-N-011, KJCX2-YW-L08]
; National High Technology Research and Development Program of China [2007AA02Z306]
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| 引用统计 |
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| 文献类型 | 期刊论文
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| 条目标识符 | http://dspace.imech.ac.cn/handle/311007/58593
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| 专题 | 微重力重点实验室
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| 通讯作者 | Lu, SQ (reprint author), Chinese Acad Sci, Inst Mech, Key Lab Micrograv, Beijing 100080, Peoples R China. |
推荐引用方式
GB/T 7714 |
Lv SQ,Zhang Y,Long M,et al. Visualization of Allostery in P-Selectin Lectin Domain Using Md Simulations[J]. PLOS ONE,2010,5,12,:-.
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| APA |
吕守芹,章燕,龙勉,&Lu, SQ .(2010).Visualization of Allostery in P-Selectin Lectin Domain Using Md Simulations.PLOS ONE,5(12),-.
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| MLA |
吕守芹,et al."Visualization of Allostery in P-Selectin Lectin Domain Using Md Simulations".PLOS ONE 5.12(2010):-.
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