论文部分内容阅读
在合理药物设计方法中 ,当靶标酶的三维结构未知时 ,对其底物进行构象分析 ,特别是确定其活性构象 ,对阐明靶标酶活性中心的空间形状和作用位点具有十分重要的意义。我们曾利用距离比较法确定了原卟啉原氧化酶的底物—原卟啉原IX的活性构象 ,本文从构象分析的角度对 4种不同构象的原卟啉原IX分子与二苯醚类分子的晶体学构象进行了几何参数的比较和分析 ,结果进一步证实了距离比较法所确定的活性构象更为可靠
In the rational drug design method, when the three-dimensional structure of the target enzyme is unknown, the conformational analysis of its substrate, especially its active conformation, is of great significance for elucidating the spatial shape and site of action of the target enzyme. We have used the distance comparison method to determine the protoporphyrinogen oxidase substrate - protoporphyrinogen IX active conformation, from the perspective of conformational analysis of four different conformation Protoporphyrinogen IX molecules and diphenyl ether The crystallographic conformations of the molecules are compared and analyzed with geometric parameters, and the results further confirm that the active conformation determined by the distance comparison method is more reliable