蛋白质溶液构象的核磁共振计算方法研究

建立由2D NOESY诺峰强度计算蛋白质溶液构象的实用方法,先用完整弛豫矩阵分析方法程序计算H-H原子间距约束,然后用距离几何算法程序计算出三锥空间结构,再用有约束的分子动力学算法程序结合能量优化程序精化结构,并模拟出该结构的NOESY诺峰强度与实验NOESY谱峰强度对比,经多次迭代计算与精化得到合理稳定的蛋白质构象。用BPTI前30肽晶体结构进行模拟测试,表明本方法是成功可行的。

AN ALGORITHM FOR CALCULATING PROTEINSOLUTION C ONFORMATIONS

An algorithm was developed to calculate protein solution conforniations from 2D NOESY intensities. With the complete relaxation matrix analysis program MARDIGRAS the H-H atom distance constraints are evaluated. With the distance geometry program DISMAN the three dimensional structures of proteins are calculated which are refined further by the restrained molecular dynamics program r-MD and the energy rninimization program r-EM. With the CORMA program the NOESY intensities of the calculated structures are simulated to compare with the experimental NOESY intensities. Through a series of calculations and refinements the protein conformations arc obtained finally. The algorithm has been tested with the crystal structure of BPTI tresidues 1~30) and shown to be successful and practical.