Structural analysis of human CCR2b and primate CCR2b by molecular modeling and molecular dynamics simulation
文献类型：期刊论文
| 作者 | Shi XF1; Liu SX[*]1,2; Xiangyu JS1; Zhang YP1; Huang JF1; Liu CQ1 |
| 刊名 | JOURNAL OF MOLECULAR MODELING
 |
| 出版日期 | 2002 |
| 卷号 | 8期号:7页码:217-222 |
| 关键词 | CCR2 structure Molecular dynamics Electrostatic potentials |
| ISSN号 | 0948-5023 |
| 通讯作者 | tbrg@public.km.yn.cn |
| 合作状况 | 其它 |
| 英文摘要 | CCR2b, a chemokine receptor for MCP-1, -2, -3, -4, plays an important role in a variety of diseases involving infection, inflammation, and/or injury, as well as being a coreceptor for HIV-1 infection. Two models of human CCR2b (hCCR2b) were generated by homology modeling and 1 ns restrained molecular dynamics (MD) simulation. In one only C113-C190 forms a disulfide bond (SS model); in another the potential C32-C277 disulfide bond was formed (2SS model). Analysis of the structures and averaged displacements of C atoms of the N-terminal residues shows that the main differences between the SS and 2SS models lie in a region D25YD-YGAPCHKFD36; in the extracellular part of the 2SS model the accessible surfaces of N12, F23, Y26, Y28 and F35 are obviously raised and a more stable H-bond net is formed. The potential energy of the 2SS-water assembly finally fluctuated around -43,020 kJ mol(-1), which is about 302 kJ mol(-1) lower than that of the SS-water assembly. All these results suggest that the 2SS model is more favorable. The CCR2b genes of 17 primates were sequenced and four CCR2b models for primates Ateles paniscus (A. pan), Hylobates leucogyneus (H. leu), Papio cynocephalus (P. cyn) and Trachypithecus francoist (T. fra) were generated based on the 2SS model. A comparison of hCCR2b with primate CCR2b also supports the importance of the region D25YDYGAPCHKFD36. Electrostatic potential maps of human and primate CCR2b all display the dipolar characteristics of CCR2b with the negative pole located in the extracellular part and a strong positive pole in the cytoplasmic part. Based on the CCR2b model, we suggest that the main functional residues fall in the D25YD-YGAPCHKFD36 region, and the negative electrostatic feature is a non-specific, but necessary, factor for ligands or gp120/CD4 binding. |
| 收录类别 | SCI |
| 原文出处 | 20028217.pdf |
| 语种 | 英语 |
| 公开日期 | 2010-08-24 |
| 源URL | [http://159.226.149.42:8088/handle/152453/4891]  |
| 专题 | 昆明动物研究所_结构生物信息学 昆明动物研究所_分子进化基因组学 昆明动物研究所_细胞与分子进化重点实验室 |
| 作者单位 | 1.Cellular and Molecular Evolutionary Key Laboratory, Kunming Institute of Zoology, Chinese Academy of Sciences, Kunming, Yunnan, P.R. China, 650223 2.Modern Biology Center, Yunnan University, Kunming, Yunnan, P.R. China, 650091 |
| 推荐引用方式 GB/T 7714 | Shi XF,Liu SX[*],Xiangyu JS,et al. Structural analysis of human CCR2b and primate CCR2b by molecular modeling and molecular dynamics simulation[J]. JOURNAL OF MOLECULAR MODELING,2002,8(7):217-222. |
| APA | Shi XF,Liu SX[*],Xiangyu JS,Zhang YP,Huang JF,&Liu CQ.(2002).Structural analysis of human CCR2b and primate CCR2b by molecular modeling and molecular dynamics simulation.JOURNAL OF MOLECULAR MODELING,8(7),217-222. |
| MLA | Shi XF,et al."Structural analysis of human CCR2b and primate CCR2b by molecular modeling and molecular dynamics simulation".JOURNAL OF MOLECULAR MODELING 8.7(2002):217-222. |
入库方式： OAI收割
来源：昆明动物研究所
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