N-乙酰基-L-精氨酸-甲酰胺的理论构象分析  

Theoretical Conformational Analysis of Methylamide of N-Acetyl-L-Arginine

作　　者：谢惠定[1] 黄燕[1] 郭蕴苹[1] 柳波[1] 黄大荣[1] 

机构地区：[1]昆明医学院化学教研室,云南昆明650031

出　　处：《昆明医学院学报》2008年第6期50-53,60,共5页Journal of Kunming Medical College

基　　金：云南省教育厅资助项目(5Y0501C)

摘　　要：目的考虑到非键的和静电的相互作用、拓朴能和键角的变化,研究N-乙酰基-L-精氨酸-甲酰胺的空间结构.方法应用主链在低能构象和侧链在低拓朴能时φ,ψ,χ1-χ4的全部组合作为初始近似,完成了对分子的优势构象的计算,比较了精氨酸和赖氨酸的构象的可能性.结果计算获得的N-乙酰基-L-精氨酸-甲酰胺的稳定构象与在已知结构的蛋白质中的精氨酸残基的几何构型相符.结论精氨酸残基在蛋白质中构象即为精氨酸孤立单肽的优势构象.Objective To study the spatial structure of methylamide N-acetyl-L-arginine by taking into account non-bonded and electrostatic interactions, torsional energy and bond angles distortion. Methods Calculations of the favourable conformation of the molecule were carried out with the use of all the combinations of angles φ,ψ,χ1-χ4 as an initial approximation. These corresponded to the low energy forms of the main chain and to the minima of the torsion potentials of the side chain. Conformational Possibilities of arginine and lysine were compared. Results The calculated stable conformations of N-acetyl-L-arginine methylamide were compared with the geometry of arginine residues in the proteins with known structure. Conclusion The conformation of arginine in proteins is the same as the stable conformation of arginine in the monopeptide.

关 键 词：N-乙酰基-L-精氨酸-甲酰胺 构象分析 空间结构 

分 类 号：R523.4[医药卫生—内科学]