| Exendin-4中13号残基的分子动力学模拟 |
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| 引用本文： | 王嵩,赵熹,郑清川,黄旭日,孙家锺.Exendin-4中13号残基的分子动力学模拟[J].高等学校化学学报,2009,30(8):1641-1644. |
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| 作者姓名： | 王嵩 赵熹 郑清川 黄旭日 孙家锺 |
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| 作者单位： | 吉林大学理论化学研究所, 理论化学计算国家重点实验室, 长春 130023 |
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| 基金项目： | 国家自然科学基金，教育部博士点专项基金，吉林大学基本科研业务费资助项目，吉林大学科研启动基金 |
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| 摘 要： | Exendin-4作为胰腺GLP-1受体上的一种有效的激活剂, 是一种含有39个氨基酸残基的多肽, 其第13号氨基酸Gln突变为Tyr, 使活性增强. 应用分子动力学模拟方法, 分别优化了突变前后, Exendin-4与蛋白的复合物结构, 并对整体结构的性质、静电势、相互作用模式及能量进行了分析. 阐明了Gln突变为Tyr的活性增强的内在原因, 结果表明, 突变的Exendin-4能够通过改变自身结构的局部柔性调整与蛋白受体相互作用, 从而可以改善Exendin-4与其蛋白受体的结合能力.
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| 关 键 词： | Exendin-4 分子动力学模拟 复合物 静电作用 |
| 收稿时间： | 2008-12-31 |
Molecular Simulations Study on the Residue 13 in Exendin-4 |
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| WANG Song,ZHAO Xi,ZHENG Qing-Chuan,HUANG Xu-Ri,SUN Chia-Chung.Molecular Simulations Study on the Residue 13 in Exendin-4[J].Chemical Research In Chinese Universities,2009,30(8):1641-1644. |
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| Authors: | WANG Song ZHAO Xi ZHENG Qing-Chuan HUANG Xu-Ri SUN Chia-Chung |
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| Affiliation: | State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China |
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| Abstract: | Exendin-4 as a peptide of 39 amino acid residues is an important agonist for native GLP-1 receptor and its 13th residue is crucial for biological activity according to the mutational experiments(Tyr13→Gln13). In the present work, the role of the 13th residue in enhancing activity was investigated by means of the mole-cular dynamics simulations, molecular docking and electrostatic calculation. The results suggest that the mutated Exendin-4(Tyr13→Gln13) can strength the interactions with the receptor by adjusting itself local flexibi-lity, further increase the biological activity for GLP-1 receptor. |
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| Keywords: | Exendin-4 |
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