NWIPB OpenIR
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
Source PublicationJOURNAL OF MOLECULAR GRAPHICS & MODELLING
ISSN1093-3263
Volume30Issue:14Pages:148-152
SubtypeArticle
AbstractThe 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.
KeywordGlycosylation Beta-glucosidases Qm/mm Laminaribiose Mechanism
WOS HeadingsScience & Technology ; Life Sciences & Biomedicine ; Technology ; Physical Sciences
WOS KeywordCRYSTAL-STRUCTURE ; MOLECULAR-DYNAMICS ; SUBSTRATE-SPECIFICITY ; AGLYCONE SPECIFICITY ; CATALYTIC MECHANISM ; ZEOLITE STRUCTURE ; GLYCOSIDASE ; INSIGHTS ; MAIZE ; TRANSGLYCOSYLATION
Indexed BySCI
Language英语
WOS Research AreaBiochemistry & Molecular Biology ; Computer Science ; Crystallography ; Mathematical & Computational Biology
WOS SubjectBiochemical Research Methods ; Biochemistry & Molecular Biology ; Computer Science, Interdisciplinary Applications ; Crystallography ; Mathematical & Computational Biology
WOS IDWOS:000297093600017
Citation statistics
Cited Times:13[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://210.75.249.4/handle/363003/2176
Collection中国科学院西北高原生物研究所
Affiliation1.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
Recommended Citation
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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