人类CCR2的同源模建和分子动力学模拟

Homology modeling and modecular dynamics simulation of CCR2b

CCR2是一种单核细胞化学引诱蛋白的受体,在各种疾病感染,发炎,损伤中起着重要作用,也是艾滋病感染的一种共同受体.通过同源模建和1ns限制下的分子动力学模拟,获得了人类CCR2(hCCR2)的一个3D模型,对这个模型进行结构分析并计算出N末端残基的Cα原子离开平衡位置的平均距离,其结果显示,这个模型的主要功能区位于1MLSTSRSRFIRNT NESGEEVTTFFDYDYGAPCHKFDVKQIG42区域.

CCR2b, a chemokine receptor for MCP-1,-2, -3, -4, plays an important role in a variety of diseases involving infection ,inflammation ,and injury ,as well as being a coreceptor for HIV-1 infection. A 3D model of human CCR2b (hCCR2b) was generated by homology modeling and 1ns restrained molecular dynamics (MD) simulation . In the model , the potential (C32-C277) disulfide bond was formed .Analysis of the structures and averaged displacements of Ca atoms of N-terminal residues shows that the main functional region of the model lie in 1MLSTSRSRFIRNTNESGEEVTTFFDYDYGAPCHKFDVKQIG42