Cav1.2钙离子通道三维结构的同源建模及其应用
发布时间：2018-07-13 12:34
【摘要】：目的构建心肌Cav1.2钙离子通道三维结构模型,检验模型的准确性与可靠性。方法利用SWISS-MODEL同源建模服务器,对豚鼠心肌细胞Cav1.2通道α1亚基进行同源建模,建模结果提交至加州大学蛋白质结构在线检测服务器进行检测评估,并对结构模型进行打分。利用MOE软件分子对接程序模拟阻断剂或药物与Cav1.2通道模型的结合,进一步验证通道模型的准确性与可靠性。结果在SWISS-MODEL服务器上搜寻到的模板序列Cav1.1α1S与目标序列Cav1.2α1C均为L型钙通道,序列比对结果显示其同源性高达71.5%,选择自动模式(automated mode)进行同源建模。L型钙通道阻断剂维拉帕米、硝苯地平、地尔硫卓能结合到Cav1.2通道三维结构模型的特定区域,而钠通道特异性阻断剂河豚毒素并未与该模型相结合,中药有效成份白花前胡甲素和小檗碱与该模型也有一定的结合。结论成功构建了心肌Cav1.2钙离子通道三维结构模型,为后续研究提供了可靠样本,也为同源建模在研究离子通道三维结构预测中的应用奠定了基础。
[Abstract]:Objective to construct a three-dimensional structure model of myocardial Cav1.2 calcium channel, and to test the accuracy and reliability of the model. Method using SWISS-MODEL homologous modeling server, the Cav1.2 channel alpha 1 subunit of guinea pig cardiomyocytes was modeled. The results of the modeling were submitted to the online detection server of protein structure in California University. MOE software molecular docking program is used to simulate the combination of blockers or drugs and Cav1.2 channel models to further verify the accuracy and reliability of the channel model. Results the template sequence of Cav1.1 alpha 1S and the target sequence Cav1.2 alpha 1C on the SWISS-MODEL server are L type calcium channels and sequence alignment results are shown. Its homology is up to 71.5%, and automated mode is selected to model.L type calcium channel blockers, Vera Pammy, nifedipine and diltiazem to a specific region of the three-dimensional structure model of the Cav1.2 channel, while the sodium channel specific blocking agent tetrodotoxin is not combined with the model, and the effective component of the traditional Chinese Medicine is pre white flower Hu Jia In conclusion, the three-dimensional structure model of Cav1.2 calcium channel has been successfully constructed, which provides a reliable sample for the follow-up study. It also lays the foundation for the application of homologous modeling in the study of the three-dimensional structure prediction of ion channels.
【作者单位】： 中国医科大学药学院药物毒理教研室;东北大学环境生物学教研室;
【基金】：国家自然科学基金资助项目(No 31471091)
【分类号】：R54
本文编号：2119386
[Abstract]:Objective to construct a three-dimensional structure model of myocardial Cav1.2 calcium channel, and to test the accuracy and reliability of the model. Method using SWISS-MODEL homologous modeling server, the Cav1.2 channel alpha 1 subunit of guinea pig cardiomyocytes was modeled. The results of the modeling were submitted to the online detection server of protein structure in California University. MOE software molecular docking program is used to simulate the combination of blockers or drugs and Cav1.2 channel models to further verify the accuracy and reliability of the channel model. Results the template sequence of Cav1.1 alpha 1S and the target sequence Cav1.2 alpha 1C on the SWISS-MODEL server are L type calcium channels and sequence alignment results are shown. Its homology is up to 71.5%, and automated mode is selected to model.L type calcium channel blockers, Vera Pammy, nifedipine and diltiazem to a specific region of the three-dimensional structure model of the Cav1.2 channel, while the sodium channel specific blocking agent tetrodotoxin is not combined with the model, and the effective component of the traditional Chinese Medicine is pre white flower Hu Jia In conclusion, the three-dimensional structure model of Cav1.2 calcium channel has been successfully constructed, which provides a reliable sample for the follow-up study. It also lays the foundation for the application of homologous modeling in the study of the three-dimensional structure prediction of ion channels.
【作者单位】： 中国医科大学药学院药物毒理教研室;东北大学环境生物学教研室;
【基金】：国家自然科学基金资助项目(No 31471091)
【分类号】：R54
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