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QM/MM studies on the glycosylation mechanism of rice BGlu1 beta-glucosidase
Wang, Jinhu1; Hou, Qianqian1; Dong, Lihua2; Liu, Yongjun1,2; Liu, Chengbu1
2011-09-01
发表期刊JOURNAL OF MOLECULAR GRAPHICS & MODELLING
ISSN1093-3263
卷号30期号:14页码:148-152
文章类型Article
摘要The quantum-mechanical/molecular-mechanical (QM/MM)method was used to study the glycosylation mechanismof rice BGlu1_-glucosidase in complexwith laminaribiose. The calculation results reveal that the glycosylation step experiences a concerted process fromthe reactant to the glycosyl-enzyme complex with an activation barrier of 15.7 kcal/mol, in which an oxocarbenium cation-like transition state (TS) is formed. At the TS, the terminal saccharide residue planarizes toward the half-chair conformation, and the glycosidic bond cleavage is promoted by the attacks of proton donor (E176) on glycosidic oxygen and nucleophilic residue (E386) on the anomeric carbon of laminaribiose. Both the nucleophilic glutamate (E386) and acid/base catalyst (E176) establish shorter hydrogen bridges with the C2-hydroxyl groups of sugar ring, which play an important role in the catalytic reaction of rice BGlu1 beta-glucosidase.; The quantum-mechanical/molecular-mechanical (QM/MM) method was used to study the glycosylation mechanism of rice BGlu1 beta-glucosidase in complex with laminaribiose. The calculation results reveal that the glycosylation step experiences a concerted process from the reactant to the glycosyl-enzyme complex with an activation barrier of 15.7 kcal/mol, in which an oxocarbenium cation-like transition state (TS) is formed. At the TS, the terminal saccharide residue planarizes toward the half-chair conformation, and the glycosidic bond cleavage is promoted by the attacks of proton donor (El 76) on glycosidic oxygen and nucleophilic residue (E386) on the anomeric carbon of laminaribiose. Both the nucleophilic glutamate (E386) and acid/base catalyst (E176) establish shorter hydrogen bridges with the C(2)-hydroxyl groups of sugar ring, which play an important role in the catalytic reaction of rice BGlu1 beta-glucosidase. (C) 2011 Elsevier Inc. All rights reserved.
关键词Glycosylation Beta-glucosidases Qm/mm Laminaribiose Mechanism
WOS标题词Science & Technology ; Life Sciences & Biomedicine ; Technology ; Physical Sciences
关键词[WOS]CRYSTAL-STRUCTURE ; MOLECULAR-DYNAMICS ; SUBSTRATE-SPECIFICITY ; AGLYCONE SPECIFICITY ; CATALYTIC MECHANISM ; ZEOLITE STRUCTURE ; GLYCOSIDASE ; INSIGHTS ; MAIZE ; TRANSGLYCOSYLATION
收录类别SCI
语种英语
WOS研究方向Biochemistry & Molecular Biology ; Computer Science ; Crystallography ; Mathematical & Computational Biology
WOS类目Biochemical Research Methods ; Biochemistry & Molecular Biology ; Computer Science, Interdisciplinary Applications ; Crystallography ; Mathematical & Computational Biology
WOS记录号WOS:000297093600017
引用统计
被引频次:12[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://210.75.249.4/handle/363003/2176
专题中国科学院西北高原生物研究所
作者单位1.Shandong Univ, Sch Chem & Chem Engn, Key Lab Colloid & Interface Chem, Minist Educ, Jinan 250100, Shandong, Peoples R China
2.Chinese Acad Sci, NW Inst Plateau Biol, Xining 810001, Qinghai, Peoples R China
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GB/T 7714
Wang, Jinhu,Hou, Qianqian,Dong, Lihua,et al. QM/MM studies on the glycosylation mechanism of rice BGlu1 beta-glucosidase[J]. JOURNAL OF MOLECULAR GRAPHICS & MODELLING,2011,30(14):148-152.
APA Wang, Jinhu,Hou, Qianqian,Dong, Lihua,Liu, Yongjun,&Liu, Chengbu.(2011).QM/MM studies on the glycosylation mechanism of rice BGlu1 beta-glucosidase.JOURNAL OF MOLECULAR GRAPHICS & MODELLING,30(14),148-152.
MLA Wang, Jinhu,et al."QM/MM studies on the glycosylation mechanism of rice BGlu1 beta-glucosidase".JOURNAL OF MOLECULAR GRAPHICS & MODELLING 30.14(2011):148-152.
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