Visualization of allostery in P-selectin lectin domain using MD simulations.
Visualization of allostery in P-selectin lectin domain using MD simulations.
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使用 MD 模拟可视化 P-选择素凝集素结构域中的变构
DOI：
10.1371/journal.pone.0015417
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发表时间：
2010-12-08
期刊：
影响因子：
3.7
通讯作者：
Long M
中科院分区：
文献类型：
--
作者：
Lü S;Zhang Y;Long M
P-选择素凝集素（Lec）结构域后接上皮生长因子（EGF）样结构域的同源性对其生物学功能至关重要，但其潜在的途径尚未得到很好的理解。在此，对结晶结构进行分子动力学模拟，以可视化具有相应弯曲（B）或延伸（E）EGF取向的状态1（S1）或状态2（S2）Lec结构域的动态构象变化。模拟结果表明，S1和S2构象都不能直接从一个转换到另一个。相反，当采用结晶的B-S1或重建的“E-S1”结构时，从S1观察到一种新的S1'构象，这与单独平衡的S1 Lec结构域的构象很好地重叠。从S1到S1'构象的变构途径起始于Q30和K67之间的分离，终止于N87从C109中的释放。这些结果为理解P-选择素变构的结构转变和结构-功能关系提供了新的思路。
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.
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DOI：
10.1083/jcb.124.4.609
发表时间：
1994-02
期刊：
The Journal of cell biology
影响因子：
--
作者：
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影响因子：
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DOI：
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发表时间：
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期刊：
The Journal of cell biology
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DOI：
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发表时间：
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期刊：
Journal of immunology (Baltimore, Md. : 1950)
影响因子：
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作者：
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影响因子：
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通讯作者：
Deckmyn, H