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本文以修正过的牛胰蛋白酶分子的坐标为模型,应用旋转函数法和平移函数法成功地求得了牛胰蛋白酶分子在绿豆胰蛋白酶抑制剂Lys活力片段(以下简称MBILF)-牛胰蛋白酶(以下简称BTRY)复合物晶体晶胞中的取向和位置。从正确放置于MBILF-BTRY复合物晶胞中的BTRY分子的坐标出发,用Sim权重方法算得的一套相角作为MBILF-BTRY复合物的相角,以2丨F_0|—丨F_(?)丨为系数所得到的3分辨率的电子密度图中,除了投入计算的BTRY分子本身的电子密度外,在BTRY的活性部位附近可以清晰地看到MBILF分子所对应的电子密度及其边界,抑制剂片段的线度约为15×15×25。
In this paper, the modified bovine trypsin molecule coordinates as a model, the use of rotational function method and the shift function method successfully obtained a bovine trypsin molecule in green bean trypsin inhibitor Lys activity fragment (hereinafter referred to as MBILF) - bovine trypsin (hereinafter Referred to as BTRY) complex crystal unit cell orientation and location. Based on the coordinates of the BTRY molecule correctly placed in the MBILF-BTRY complex unit, a set of phase angles calculated by the Sim weighting method is taken as the phase angle of the MBILF-BTRY complex, and 2 ‖ F_0 | - ‖ F_ (?)丨 for the coefficient of the resulting three-resolution electron density map, in addition to the calculated electron density of the BTRY molecule itself, in the vicinity of the active site of BTRY can clearly see the molecular density of MBILF molecules and their boundaries, inhibition The linearity of the agent fragment is about 15 × 15 × 25.