| 分子动力学模拟方法研究结构水在糖原合成酶激酶-3β中的作用 |
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| 引用本文： | 孙浩,蒋勇军,俞庆森,邹建卫.分子动力学模拟方法研究结构水在糖原合成酶激酶-3β中的作用[J].物理化学学报,2009,25(4):635-639. |
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| 作者姓名： | 孙浩 蒋勇军 俞庆森 邹建卫 |
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| 作者单位： | Department of Chemistry, Zhejiang University, Hangzhou 310027, P. R. China; Key Laboratory for Molecular Design and Nutrition Engineering of Ningbo City, Ningbo Institute of Technology, Zhejiang University, Ningbo 315100, Zhejiang Province, P. R. China |
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| 摘 要： | 用分子动力学模拟的方法揭示了结构水分子在糖原合成酶激酶-3β(GSK-3β)中的作用. 如果没有结构水, ATP嘌呤环的结合位置将发生偏移以填补结构水留下的空间; ATP结合口袋中的氢键网络将被破坏, 保守残基Lys85与ATP的磷酸根侧链只能形成一个保守氢键, 无法维持磷酸根转移所需的线性关系; 由于失去了氢键网络的稳定作用, Glu97和Lys85会向远离ATP的方向移动, 并导致Arg96的侧链发生偏转, 使Arg96无法保持与Arg180和Lys205之间正常的相对位置, 最终影响GSK-3β与底物的结合.
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| 关 键 词： | 糖原合成酶激酶-3β 结构水分子 分子动力学模拟 |
| 收稿时间： | 2008-11-27 |
| 修稿时间： | 2009-01-07 |
Molecular Dynamics Simulation of Significant Roles of Structural Water Molecules in Glycogen Synthase Kinase-3β |
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| SUN Hao,JIANG Yong-Jun,YU Qing-Sen,ZOU Jian-Wei.Molecular Dynamics Simulation of Significant Roles of Structural Water Molecules in Glycogen Synthase Kinase-3β[J].Acta Physico-Chimica Sinica,2009,25(4):635-639. |
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| Authors: | SUN Hao JIANG Yong-Jun YU Qing-Sen ZOU Jian-Wei |
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| Institution: | Department of Chemistry, Zhejiang University, Hangzhou 310027, P. R. China; Key Laboratory for Molecular Design and Nutrition Engineering of Ningbo City, Ningbo Institute of Technology, Zhejiang University, Ningbo 315100, Zhejiang Province, P. R. China |
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| Abstract: | In this paper, we illustrate the significant role of structural water in GSK-3βusing a dynamic simulation. We find that without structural water, the adenine moiety of ATP will drift from its correct position and prevent the formation of a H-bonding network. Conserved Lys85 can only form one H-bond with ATP and the in-line phosphoryl transfer mechanism would probably be destroyed. Glu97 and Lys85 are removed from ATP and the side chain of Arg96 will turn away, which can prevent substrate binding. |
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| Keywords: | Glycogen synthase kinase-3β Structural water molecule Molecular dynamics simulation |
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