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东亚钳蝎神经毒素BmKCT三维结构分子建模及晶体生长条件的初步筛选

DOI: 10.7668/hbnxb.2009.05.005, PP. 20-25

Keywords: 东亚钳蝎氯通道神经毒素,三维结构建模,表面静电势,结晶

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Abstract:

东亚钳蝎是一类广泛分布于我国且具有重要药用价值的野生资源。其氯离子通道神经毒素(BmKCT)对人脑神经胶质瘤细胞具有靶向特异性的抑制作用。利用SWISS-MODEL服务器对BmKCT进行蛋白质原子结构的同源建模,利用InsightⅡ软件包对建模结果做能量最小化和分子动力学优化,获得最佳候选模型。三维结构对比分析表明,BmKCT与以色列蝎氯通道毒素(Cltx)三维结构极为相似,均由一个α-helix和两个反向平行的β-sheet构成,但BmKCT属于βαβ型,而Cltx属于αββ型。表面静电势分析表明,BmKCT和Cltx分子表面分布着大量正电势,暗示两分子功能相似,且其中的碱性氨基酸及产生的正电势对其与受体结合起决定作用。采用晶体生长试剂盒(CrystalScreeningKit)中的51个缓冲液配方筛选BmKCT的结晶条件,在7号配方(1.4mol/L乙酸钠,0.1mol/L甲次砷酸钠,pH6.51中筛选到柱状六边形晶体。

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