KMS KUNMING INSTITUTE OF ZOOLOGY.CAS
| Molecular modeling on human CCR5 receptors and complex with CD4 antigens and HIV-1 envelope glycoprotein gp120 | |
| 其他题名 | 人CCR5受体与CD4抗原和HIV-1包膜糖蛋白gp120复合物的分子模型 |
| Yang J1; Liu CQ*1,2; jfhuang@public.km.yn.cn | |
| 2000 | |
| 发表期刊 | ACTA PHARMACOLOGICA SINICA
 |
| ISSN | 0253-9756 |
| 卷号 | 21期号:1页码:29-34 |
| 合作性质 | 其它 |
| 摘要 | AIM: To investigate the interaction between human CCR5 receptors (CCR5) and HIV-1 envelope glycoprotein gp120 (HIV-1 gp120) and HIV-1 receptor CD4 antigens (CD4). METHODS: The structurally con served regions (SCR) of human CCR5 was built by the SYBYL/Biopolymer module using the corresponding transmembrane (TM) domain of bacteriorhodopsin (bR) as the template. The coordinates for amino-ter minal residue sequence, and carboxyl-terminal residue sequence, extracellular and cytoplasmic loops were generated using LOOP SEARCH algorithm. Subsequently the structural model was merged into the complex with HIV-1 gp120 and CD4. RESULTS: Human CCR5 interacted with both an HIV-1 gp120 and CD4. The N-terminal residues (especially Met1 and Gln4) of human CCR5, contacted with CD4 residues, mainly 7Nith one span (56 - 59) of CD4 in electrostatic interaction and hydrogen-bonds. The binding sites of human CCR5 were buried in a hydrophobic center surrounded by a highly basic periphery. On the other hand, direct interatomic contacts were made between ? CCR5 residues and 6 gp120 amino-acid residues, which included van der Waals contacts, hydrophobic interaction, and hydrogen bonds. CONCLUSION: The interaction model should be helpful for rational design of novel anti-HIV drugs. |
| 其他摘要 | 目的:研究人CCR5与CD4抗原和HIV-1包膜糖蛋白gp120的相互作用。方法:人CCR5受体的结构保守区由SYBYL软件中的Biopolymer模块建立,非保守区由LOOP SEARCH方法建立。将得到的结构模型与CD4抗原和gp120结合形成复合物。结果:人CCR5受体既可以与CD4抗原相互作用,也可以和gp120相互作用,其N-末端残基通过静电和氢键方式与CD4相互作用,并深埋在一个疏水中心里,被碱性基团包围。而且有7个氨基酸残基通过范德华作用、疏水性作用和氢键与6个gp120残基相互作用。结论:该模型将有助于设计作用更强的抗艾滋病药物。 |
| 关键词 | Ccr5 Receptors Cd4 Antigens Hiv Envelope Protein Hiv-1 Chemokine Receptors Hla Antigens Molecular Models |
| 资助者 | Project supported by the National Natural Science Foundation of China, № 39770418. ; Project supported by the National Natural Science Foundation of China, № 39770418. ; Project supported by the National Natural Science Foundation of China, № 39770418. ; Project supported by the National Natural Science Foundation of China, № 39770418. |
| URL | 查看原文 |
| 收录类别 | SCI |
| 语种 | 英语 |
| 资助者 | Project supported by the National Natural Science Foundation of China, № 39770418. ; Project supported by the National Natural Science Foundation of China, № 39770418. ; Project supported by the National Natural Science Foundation of China, № 39770418. ; Project supported by the National Natural Science Foundation of China, № 39770418. |
| 文献类型 | 期刊论文 |
| 条目标识符 | http://ir.kiz.ac.cn/handle/152453/5181 |
| 专题 | 其他 细胞与分子进化开放实验室 |
| 通讯作者 | jfhuang@public.km.yn.cn |
| 作者单位 | 1.Chinese Acad Sci, Kunming Inst Zool, Lab Cellular & Mol Evolut, Kunming 650223, Peoples R China 2.Yunnan Univ, Modern Biol Ctr, Kunming 650091, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yang J,Liu CQ*,jfhuang@public.km.yn.cn. Molecular modeling on human CCR5 receptors and complex with CD4 antigens and HIV-1 envelope glycoprotein gp120[J]. ACTA PHARMACOLOGICA SINICA,2000,21(1):29-34. |
| APA | Yang J,Liu CQ*,&jfhuang@public.km.yn.cn.(2000).Molecular modeling on human CCR5 receptors and complex with CD4 antigens and HIV-1 envelope glycoprotein gp120.ACTA PHARMACOLOGICA SINICA,21(1),29-34. |
| MLA | Yang J,et al."Molecular modeling on human CCR5 receptors and complex with CD4 antigens and HIV-1 envelope glycoprotein gp120".ACTA PHARMACOLOGICA SINICA 21.1(2000):29-34. |
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| 20002129.pdf（532KB） | 期刊论文 | 出版稿 | 开放获取 | CC BY-NC-SA | 请求全文 | |
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