| 由NMR获取原子间距离约束计算蛋白质三维结构 |
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| 引用本文： | 林东海,周哲,吴钦羲.由NMR获取原子间距离约束计算蛋白质三维结构[J].波谱学杂志,1992(4). |
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| 作者姓名： | 林东海 周哲 吴钦羲 |
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| 作者单位： | 厦门大学化学系，厦门大学化学系，厦门大学化学系 厦门 361005，厦门 361005，厦门 361005 |
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| 基金项目： | 南京大学配位化学实验室研究基金资助 |
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| 摘 要： | 提出一种以核磁共振(NMR)技术获取蛋白质分子多肽链中原于对(主要是H—H对)的距离约束,来计算蛋白质在溶液中的三维结构的方法。这种方法把肽平面之间的二面角当作独立变量,通过从局部到整体逐渐最优化的方法使适当构造的目标函数最小,计算出这些二面角,以及主链每个残基上六种原子N、H~N、C~α、H~α、C′、O的空间坐标.本方法已编写成计算程序DISNMA,并以碱性胰蛋白酶抑制剂(BPTI)为标准结构,得到了很好的验证.
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| 关 键 词： | 蛋白质溶液构象 NMR |
PROTEIN CONFORMATIONS IN AQUEOUS SOLUTION CALCULATED BY DISTANCE CONSTRAINTS BETWEEN ATOMS FROM NMR |
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| Lin Dong'hai,Zhou Zhe and Wu Qinyi.PROTEIN CONFORMATIONS IN AQUEOUS SOLUTION CALCULATED BY DISTANCE CONSTRAINTS BETWEEN ATOMS FROM NMR[J].Chinese Journal of Magnetic Resonance,1992(4). |
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| Authors: | Lin Dong'hai Zhou Zhe and Wu Qinyi |
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| Abstract: | A method of determining the three-dimensional structure for proteins in aqueous solution by a set of distance constraints between backbond atoms (mainly for H -H, obtained from NMR) was developed. In this method, only dihedral angles were selected as independent variables, a proper target function was minimized by local-to-globular optimization, thus these dihedral angles and the coordinates of six kinds of the backbond atoms (N, HN, Ca, Ha, C', O) were calculated. The program DISNMA for this method was designed, and proved with the standad structure of BPTI. It requires less amount of memory space and computing time and can be used for other larger molecules. |
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| Keywords: | Protein comformation NMR Algorithm |
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