QM/MM studies on the glycosylation mechanism of rice BGlu1 beta-glucosidase
文献类型：期刊论文
| 作者 | Wang, Jinhu1; Hou, Qianqian1; Dong, Lihua2; Liu, Yongjun1,2; Liu, Chengbu1 |
| 刊名 | journal of molecular graphics & modelling
 |
| 出版日期 | 2011-09-01 |
| 卷号 | 30期号:14页码:148-152 |
| ISSN号 | 1093-3263 |
| 关键词 | Glycosylation beta-Glucosidases QM/MM Laminaribiose Mechanism |
| 中文摘要 | 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. |
| 英文摘要 | 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. |
| WOS标题词 | science & technology ; life sciences & biomedicine ; technology ; physical sciences |
| 类目[WOS] | biochemical research methods ; biochemistry & molecular biology ; computer science, interdisciplinary applications ; crystallography ; mathematical & computational biology |
| 研究领域[WOS] | biochemistry & molecular biology ; computer science ; crystallography ; mathematical & computational biology |
| 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记录号 | WOS:000297093600017 |
| 公开日期 | 2011-12-14 |
| 源URL | [http://ir.nwipb.ac.cn//handle/363003/2176]  |
| 专题 | 西北高原生物研究所_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 |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：西北高原生物研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。