Theoretical studies on the common catalytic mechanism of transketolase by using simplified models
文献类型：期刊论文
| 作者 | Sheng, Xiang1; Liu, Yongjun1,2 ; Liu, Chengbu1
|
| 刊名 | journal of molecular graphics & modelling
 |
| 出版日期 | 2013-02-01 |
| 卷号 | 39页码:23-28 |
| 关键词 | Transketolase Density functional theory (DFT) method Reaction mechanism ThDP-dependent enzyme 2-Carbon fragment transfer |
| ISSN号 | 1093-3263 |
| 通讯作者 | liu, yj (reprint author), shandong univ, sch chem & chem engn, jinan 250100, shandong, peoples r china. |
| 中文摘要 | transketolase is a convenient model system to study enzymatic thiamin catalysis. by using density functional theory (dft) method, the transfer mechanism of a 2-carbon fragment between a donor ketose x5p and an acceptor aldose r5p catalyzed by transketolase has been studied on simplified models. the calculation results indicate that the whole reaction cycle contains several proton transfer processes as well as c-c bond formation and cleavage steps. each c-c bond formation or cleavage step is always accompanied by a proton transfer process, which follows a concerted but asynchronous mechanism. the c-c bond formation is always prior to the proton transfer, and the c-c bond cleavage is always later than proton transfer, suggesting that the c-c bond ligation facilitates the proton transfer, and proton transfer promotes the c-c bond cleavage. in the first half- and second half-reactions, the energy barriers of c-c bond formations are always higher than those of c-c bond cleavages. the 4-amino group of cofactor thdp and histidine residue can act as the proton donor/acceptor during the catalytic reaction. (c) 2012 elsevier inc. all rights reserved. |
| 英文摘要 | transketolase is a convenient model system to study enzymatic thiamin catalysis. by using density functional theory (dft) method, the transfer mechanism of a 2-carbon fragment between a donor ketose x5p and an acceptor aldose r5p catalyzed by transketolase has been studied on simplified models. the calculation results indicate that the whole reaction cycle contains several proton transfer processes as well as c-c bond formation and cleavage steps. each c-c bond formation or cleavage step is always accompanied by a proton transfer process, which follows a concerted but asynchronous mechanism. the c-c bond formation is always prior to the proton transfer, and the c-c bond cleavage is always later than proton transfer, suggesting that the c-c bond ligation facilitates the proton transfer, and proton transfer promotes the c-c bond cleavage. in the first half- and second half-reactions, the energy barriers of c-c bond formations are always higher than those of c-c bond cleavages. the 4-amino group of cofactor thdp and histidine residue can act as the proton donor/acceptor during the catalytic reaction. (c) 2012 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] | density-functional thermochemistry ; diphosphate dependent enzyme ; thiamin diphosphate ; pyruvate decarboxylase ; yeast transketolase ; acetohydroxyacid synthase ; saccharomyces-cerevisiae ; binding ; activation ; exchange |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000315839400003 |
| 公开日期 | 2014-05-09 |
| 源URL | [http://ir.nwipb.ac.cn/handle/363003/3962]  |
| 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, Jinan 250100, Shandong, Peoples R China 2.Chinese Acad Sci, Northwest Inst Plateau Biol, Key Lab Adaptat & Evolut Plateau Biota, Xining 810001, Qinghai, Peoples R China |
| 推荐引用方式 GB/T 7714 | Sheng, Xiang,Liu, Yongjun,Liu, Chengbu. Theoretical studies on the common catalytic mechanism of transketolase by using simplified models[J]. journal of molecular graphics & modelling,2013,39:23-28. |
| APA | Sheng, Xiang,Liu, Yongjun,&Liu, Chengbu.(2013).Theoretical studies on the common catalytic mechanism of transketolase by using simplified models.journal of molecular graphics & modelling,39,23-28. |
| MLA | Sheng, Xiang,et al."Theoretical studies on the common catalytic mechanism of transketolase by using simplified models".journal of molecular graphics & modelling 39(2013):23-28. |
入库方式： OAI收割
来源：西北高原生物研究所
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