Building three-dimensional structures of HIV-1 coreceptor CCR5 and its interaction with antagonist TAK779 by Comparative molecular modeling

Huang Xiao-Qin; Jiang Hua-Liang; Luo Xiao-Min

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Building three-dimensional structures of HIV-1 coreceptor CCR5 and its interaction with antagonist TAK779 by Comparative molecular modeling

机译：通过比较分子建模建立HIV-1共受体CCR5的三维结构及其与拮抗剂TAK779的相互作用

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The 3D-structural model of CCR5 receptor is constructed using the 3D-mod- el of frog rhodopsin as a template. The binding pocket is situated in the transmembrane helices 3, 5, 6, and 7, and it is composed of conserved residuces of Tyr108, Gly111, Ser114, Glu283, GLY286, and Cys290, and Conservatively varied residues including Thr105, Leu107, Phe112, Gly115, Lys197, and Met287. The model constructed and the interaction Mode reported in the present study are useful in further Understanding the molecular mechanism of receptor-virus Recognition and designing new inhibitors of HIV-1 infec- Tion.

机译：以青蛙视紫红质的3D模型为模板，构建了CCR5受体的3D结构模型。结合口袋位于跨膜螺旋3、5、6和7中，由Tyr108，Gly111，Ser114，Glu283，GLY286和Cys290的保守残基以及保守变化的残基组成，包括Thr105，Leu107，Phe112， Gly115，Lys197和Met287。本研究报告中构建的模型和相互作用模式有助于进一步了解受体病毒识别的分子机制，并设计新的HIV-1感染抑制剂。

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《Acta Pharmacologica Sinica》 |2000年第6期|p.521-528|共8页
作者
Huang Xiao-Qin; Jiang Hua-Liang; Luo Xiao-Min;
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正文语种 eng
中图分类药理学;
关键词
TAK 779; CCR5 receptor; molecular structure;

机译：达779;CCR5受体;分子结构;

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专利

1. Computational modeling of human coreceptor CCR5 antagonist as a HIV-1 entry inhibitor: Using an integrated homology modeling, docking, and membrane molecular dynamics simulation analysis approach [J] . GadheC.G., KothandanG., ChoS.J. Journal of Biomolecular Structure and Dynamics . 2013,第11a12期

机译：人类共受体CCR5拮抗剂作为HIV-1进入抑制剂的计算模型：使用集成的同源性建模，对接和膜分子动力学模拟分析方法
2. Computational modeling of human coreceptor CCR5 antagonist as a HIV-1 entry inhibitor: Using an integrated homology modeling, docking, and membrane molecular dynamics simulation analysis approach [J] . GadheC.G., KothandanG., ChoS.J. Journal of Biomolecular Structure and Dynamics . 2013,第11a12期

机译：人体团簇CCR5拮抗剂作为HIV-1进入抑制剂的计算模型：使用集成的同源性建模，对接和膜分子动力学模拟分析方法
3. Three-dimensional structure of HIV-1 VIF constructed by comparative modeling and the function characterization analyzed by molecular dynamics simulation [J] . Wei Lv, Zhenming Liu, Hongwei Jin, Organic & biomolecular chemistry . 2007,第4期

机译：通过比较建模构建HIV-1 VIF的三维结构，并通过分子动力学模拟分析功能表征
4. Three-dimensional structure of HIV-1 VIF constructed by comparative modeling and the function characterization analyzed by molecular dynamics simulation [C] . Wei Lv, Zhenming Liu, Hongwei Jin, 第三届国际分子模拟与信息技术应用学术会议 . 2007

机译：通过比较建模构建HIV-1 VIF的三维结构，并通过分子动力学模拟分析其功能表征
5. Studies of Protein Interactions and Knowledge-Based Drug Design: (A) The Electrostatic Nature of Recognition Between HIV-1 gp120 V3 Loop and Coreceptors CCR5/CXCR4, (B) Complement System Inhibition by Compstatin Family Peptides [D] . Lopez de Victoria Suarez, Aliana 2012

机译：蛋白质相互作用和基于知识的药物设计的研究：（A）HIV-1 gp120 V3环与共受体CCR5 / CXCR4之间识别的静电性质，（B）坎普他汀家族肽对补体系统的抑制作用
6. Highly Accurate Structure-Based Prediction of HIV-1 Coreceptor Usage Suggests Intermolecular Interactions Driving Tropism [O] . Chris A. Kieslich, Phanourios Tamamis, Yannis A. Guzman, -1

机译：高精度的基于结构的HIV-1受体使用预测表明分子间的相互作用推动了趋向
7. Evolution of HIV-1 coreceptor usage through interactions with distinct CCR5 and CXCR4 domains [O] . Z.-h. Lu, J. F. Berson, Y.-h. Chen, 1997

机译：通过与不同CCR5和CXCR4域的相互作用的相互作用，艾滋病毒-1控制器使用的演变

Building three-dimensional structures of HIV-1 coreceptor CCR5 and its interaction with antagonist TAK779 by Comparative molecular modeling

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