| 新型含硫半抗原的晶体结构、构象分析及其电性研究 |
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| 引用本文： | 谢桂阳,孔亚丽,王俊梅,徐筱杰,金声.新型含硫半抗原的晶体结构、构象分析及其电性研究[J].高等学校化学学报,1999,20(6):890-894. |
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| 作者姓名： | 谢桂阳 孔亚丽 王俊梅 徐筱杰 金声 |
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| 作者单位： | 北京大学化学系, 北京 100871 |
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| 基金项目： | 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 |
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| 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.
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| 关 键 词： | 抗体酶 半抗原 分子设计 肽键水解 |
| 收稿时间： | 1998-08-01 |
Studies on Crystal Structure, Conformation Analysis of a New Designed Hapten Containing Sulfur |
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| XIE Gui-Yang,KONG Ya-Li,WANG Jun-Mei,XU Xiao-Jie,JIN Sheng.Studies on Crystal Structure, Conformation Analysis of a New Designed Hapten Containing Sulfur[J].Chemical Research In Chinese Universities,1999,20(6):890-894. |
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| Authors: | XIE Gui-Yang KONG Ya-Li WANG Jun-Mei XU Xiao-Jie JIN Sheng |
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| Institution: | Department of Chemistry, Peking University, Beijing, 100871 |
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| Abstract: | 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. |
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| Keywords: | Antibody enzyme Hapten enzyme Molecular design Peptide hydrolysis |
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