用MXAN拟合钩端螺旋体去甲酰化酶XANES谱

来源 :高能物理与核物理 | 被引量 : 0次 | 上传用户：songyong

【摘要】

：

钩端螺旋体去甲酰化酶(Leptospira interrogans PDF)是一种重要的含锌金属蛋白酶,对钩端螺旋体这一广泛存在的致病菌的蛋白合成起着关键的催化作用,是一个很好的药物设计靶蛋

【作者】

：

郭晓云储旺盛龚为民董宇辉谢亚宁杨飞飞 Mauriz

【机构】

：

中国科学技术大学生命科学学院,中国科学院高能物理研究所,中国科学院生物物理所,Instituto Nazionale di Fisica Nucleare

【出处】

：

高能物理与核物理

【发表日期】

：

2004年期

【关键词】

：

钩端螺旋体去甲酰化酶金属蛋白 XANES MXAN程序包

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钩端螺旋体去甲酰化酶(Leptospira interrogans PDF)是一种重要的含锌金属蛋白酶,对钩端螺旋体这一广泛存在的致病菌的蛋白合成起着关键的催化作用,是一个很好的药物设计靶蛋白.本文测试了LiPDF在pH3.0的溶液状态下的X射线吸收近边结构(XANES:X-Ray Absorption Near-Edge Structure)谱,利用以从头计算(ab.initio)的多重散射(Multiple Scattering)为基础的MXAN方法确定金属蛋白活性中心的精细结构.研究发现结合合适的初始结构模型,可以更好地重现LiPDF蛋白的XANES曲线,从而能够得到更加准确的结构参数.活性中心的精细结构为理解LiPDF的pH依赖的催化活性提供了结构基础.

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用MXAN拟合钩端螺旋体去甲酰化酶XANES谱

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