胆碱酯酶催化反应的量子化学研究——底物对组氨酸、丝氨酸残基间氢迁移的影响

A QUANTUM CHEMTSTRY STUDY OF CHOLINESTERASE: THE HYDROGEN BONDING AND PROTON TRANSFER BETWEEN HISTICLINE AND SERINE RESIDUES UNDER THE INFLUENCE OF SUBSTRATE

本文考虑到底物的影响,对胆碱酯酶酯解部位的组氨酸、丝氨酸等残基问的氢键问题,继前文进行了深入的探讨,用量子化学理论进一步阐明乙酰胆碱酶催化水解反应的机理.指出丝氨酸残基的羟基在进攻底物的过程中逐步把氢原子转移给组氨酸残基.

In this paper,we discuss the hydrogen bonding between histicline and serine residues of the cholinesterase ester active sites through the quantum chemistry calculation(CNDO/2). From the theoretical point of view,we study how the substrate influence the nucleophilic groups that attack the substrate in the acetylcholine catalized hydrolysis reaction,and we obtain some meaningful results.