Impact of Borate on Structure of Antifreeze Glycoproteins  

硼酸盐对抗冻糖蛋白结构的影响

作　　者：Feng-qin Long Tan Jin Ke-li Han Wei Zhuang 龙风琴;金坦;韩克利;庄巍(中国科学院大连化学物理研究所分子反应动力学国家重点实验室,大连116023;中国科学院福建物质结构研究所结构化学国家重点实验室,福州350002;中国科学院大学,北京100049)

机构地区：[1]State Key Laboratory of Molecular Reaction Dynamics,Dalian Institute of Chemical Physics,Chinese Academy of Sciences,Dalian 116023,China [2]State Key Laboratory of Structural Chemistry,Fujian Institute of Research on the Structure of Matter,Chinese Academy of Sciences,Fuzhou 350002,China [3]University of Chinese Academy of Sciences,Beijing 100049,China

出　　处：《Chinese Journal of Chemical Physics》2021年第6期659-669,I0001,I0007-I0012,共18页化学物理学报（英文）

基　　金：support from the National Natural Science Foundation of China(No.21873101)is acknowledged。

摘　　要：Antifreeze glycoproteins(AFGPs)facilitate the survival of various organisms in the polar region by preventing internal ice accumulation via an adsorption-inhibition mechanism.Inhibition of AFGP antifreeze activity by the borate buffers has been widely acknowledged as the direct experimental evidence supporting the hydroxyl,rather than methyl,binding mechanism.On the other hand,perturbation of borate binding on the AFGP configuration,which might have considerable influence on the binding efficiency of not only the hydroxyl but also the methyl groups,has rarely been quantitatively examined.Herein we studied,using molecular dynamics simulations,the perturbation on the configuration of a solvated AFGP8 protein induced by the binding of one single borate anion.Near the freezing point,this binding not only makes the disaccharide groups adjacent to the borate-binding disaccharide close to each other but also affects the entire AFGP8 conformation.The structural changes induced by the binding of borate on different disaccharide sidechains exhibit clear site-specificities and the effect of borate binding on the structural changes is significantly reduced at higher temperatures.Our study is valuable for further understanding the relationship between the structure and antifreeze activity of these antifreeze glycoproteins.

关 键 词：Antifreeze glycoproteins Borate anions Molecular dynamics Clustering analysis 

分 类 号：TQ931[化学工程]