新型含硫半抗原的晶体结构、构象分析及其电性研究  

Studies on Crystal Structure, Conformation Analysis of a New Designed Hapten Containing Sulfur

作　　者：谢桂阳[1] 孔亚丽[1] 王俊梅 徐筱杰[1] 金声[1] 

机构地区：[1]北京大学化学系

出　　处：《高等学校化学学报》1999年第6期890-894,共5页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金;天然药物及仿生药物国家重点实验室资助

摘　　要：分析了一种新设计的含硫半抗原Ｎ－苯甲酰牛磺酰基苯丙氨酸的晶体结构，确证了其中的Ｓ原子为四面体构型，可以用来模拟酰胺键水解的过渡态，并且发现了几个分子间氢键．运用分子力学程序ＭＯＬＧＥＮ对此化合物进行了优化，并与含Ｐ半抗原进行了比较．然后又比较了Ｎ＿Ｓ＿Ｃ键和Ｎ＿Ｐ＿Ｃ键的旋转构象分析图，发现Ｎ＿Ｓ＿Ｃ键只有一个低能构象．最后用ＭＯＰＡＣ程序（ＡＭ１参数）计算了Ｓ原子周围的电荷分布．发现Ｓ原子周围的电荷分布与Ｐ原子周围的电荷分布相似．所有这些结果表明。The crystal structure of a new designed hapten Nbenzoyl tauryl phenylalanine was studied by XRD . The results showed that the configuration of sulfur atom is tetrahedron, SO2NH is close to transition state of amide hydrolysis and there are several intermolecular hydrogen bonds. The crystal structure was optimized by Molgen program, and then compared with the hapten that contain phosphorus. The conformation analysis of NSC and NPC bonds showed that NSC had only one single low energy conformer. Their charges were also calculated by MOPAC program(AM1 calculation), and it is found that the charge distribution around S atom is very close to that of the P atom. Those results showed that the molecule could be used to induce antibodies with CPA activity.

关 键 词：抗体酶 含硫半抗原 分子设计 肽键水解 晶体结构 构象分析 电性 N-苯甲酰牛磺酰基苯丙氨酸 

分 类 号：Q556.3[生物学—生物化学]