Y-S-R基序与卟啉辅基之间的氢键网络在sGC-HNOX结构域中的作用  

Function of the Hydrogen-bonding Network Between the Y-S-R Motif and the Heme Propionate Groups in sGC-HNOX Domain

作　　者：张跃斌[1] 程瑛琨[1] 吕明[1] 张华利[1] 李正强[1] 

机构地区：[1]吉林大学分子酶学工程教育部重点实验室,长春130021

出　　处：《高等学校化学学报》2010年第5期1039-1044,共6页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金(批准号:30570404;30670458);吉林大学研究生"985工程"创新计划项目资助

摘　　要：利用分子动力学方法研究了sGC-HNOX结构域中Y-S-R基序与卟啉丙酸基团形成的氢键网络在sGC-HNOX结构域中的作用.RMSD分析结果表明,该氢键网络的存在可以有效地稳定sGC-HNOX结构域的构象,并且这种稳定作用不影响sGC-HNOX结构域的二级结构、体积以及溶剂可及表面积.分子动力学轨迹的主成分分析及卟啉平面构象分析结果表明,Y-S-R基序与卟啉丙酸基团形成的氢键网络在sGC-HNOX结构域中的主要作用是使4-E基序稳定地结合于7-H基序,从而使sGC-HNOX结构域成为一个空间联系紧密的整体.Molecular dynamics methods were implemented to investigate the functions of hydrogen-bonding network between the conserved Y-S-R motif and the heme propionate groups in sGC-HNOX domain.The RMSD analysis reveals that the hydrogen-bonding network can stabilize the conformation of sGC-HNOX domain conspicuously during our simulation.The secondary structure,radius of gyration and solvent-accessible surface area of sGC-HNOX domain are not disturbed by the restraint hydrogen-bonding network.The principal component analysis on trajectory data and the heme configuration analysis indicate that the essential function of hydrogen-bonding network is to stabilize the binding of 4-E motif to 7-H motif,which is related to the structural integrity of sGC-HNOX domain.

关 键 词：sGC-HNOX结构域 Y-S-R基序 分子动力学 主成分分析 最小二乘法 

分 类 号：O641[理学—物理化学]