【摘要】 用生物信息学方法对来源于klebsiella pneumonide的1,3-丙二醇氧化还原酶(即1,3-丙二醇氧化还原酶,PDOR)进行高级结构模建,并搜索其功能位点,以所得三维结构为对象,定位其铁信号结合位点、辅酶NADP大致位置以及可能的底物结合部位;在此基础上模拟PDOR活性部位,探讨该酶的构效关系。更多还原

【Abstract】 Based on the knowledge of bioinformatics, secondary and tertiary structure predictions of PDOR were performed with the biological macromolecule databases and software. The results showed that it contained a highly conserved iron-binding motif and belonged to a novel family of alcohol dehydregenases......type III alcohol dehydrogenases. Homology modeling and threading were used to model the tertiary structure. The result of homology modeling indicated that the conserved iron-binding motif formed a cleft where the Fe~2+ ion may bound in. At the same time, The spatial relationship between iron, iron-binding site and NAD(P) was found, the possible mechanism of the active site was discussed.更多还原