分子模拟预测离子液体修饰南极假丝酵母脂肪酶B修饰位点  

Molecular simulation prediction of the modification site of Candida antarctica lipase B modified by ionic liquid

作　　者：张晓光 鲁泽平 徐超 胡燚[1] ZHANG Xiaoguang;LU Zeping;XU Chao;HU Yi(State Key Laboratory of Materials-Oriented Chemical Engineering,School of Pharmaceutical Sciences,Nanjing Tech University,Nanjing 211800,China)

机构地区：[1]南京工业大学药学院,材料化学工程国家重点实验室,江苏南京211800

出　　处：《南京工业大学学报（自然科学版）》2023年第3期339-346,共8页Journal of Nanjing Tech University(Natural Science Edition)

基　　金：国家自然科学基金(22178174、21676143);材料化学工程国家重点实验室自主研发课题(ZK201603);江苏省先进生物制造协同创新项目;江苏省青蓝工程资助项目。

摘　　要：化学修饰是一种被广泛应用的酶分子改造手段,基于分子模拟技术在分子水平上合理指导脂肪酶的化学修饰亦是当前的研究热点,修饰位点的随机性是限制其进一步研究的因素之一。本研究采用分子动力学手段模拟了南极假丝酵母脂肪酶B(CALB)在4种手性脯氨酸离子液体体系中的构象变化,分析了体系中酶蛋白不同修饰位点的溶剂可及性面积、氢键及盐桥的形成。结果表明,离子液体构型的不同会影响CALB的修饰位点,其中D型离子液体修饰位点是Lys124、Lys290和Lys308。L型离子液体修饰位点是Lys124、Lys136、Lys290和Lys308,模拟预测的结果与肽谱一致。本工作拓宽了分子模拟技术在酶分子改造中的应用,为进一步理性指导功能性离子液体修饰脂肪酶的高效改造奠定了基础。Chemical modification is a widely used method of enzyme molecular modification.It is also a current research hotspot to rationally guide the chemical modification of lipase at the molecular level based on molecular simulation technology,and the randomness of the modification site is one of the factors limiting its further research.In this study,molecular dynamics was used to simulate the changes of Candida antarctica lipase B(CALB)in four chiral proline ionic liquid systems.The solvent accessibility area,hydrogen bond and salt bridge formation of different modification sites of the enzyme protein in the system were analyzed.Results identified that the different configurations of ionic liquids affected the modified site of CALB.The modified sites of the D-proline ionic liquid[BMIM][N-AC-D-Pro]and[N-AC-D-Pro][Cl]were Lys124,Lys290 and Lys308.The L-proline ionic liquid[BMIM][N-AC-L-Pro]and[N-AC-L-Pro][Cl]were Lys124,Lys136,Lys290 and Lys308.The simulation prediction results were consistent with the peptide spectra.This work broadened the application of molecular simulation technology in enzyme molecular modification,and laid a foundation for further rational guidance of functional ionic liquid for efficient modification of lipase.

关 键 词：分子模拟 脂肪酶 化学修饰 离子液体 

分 类 号：Q814[生物学—生物工程]