Mutational effects on the catalytic mechanism of cellobiohydrolase I from Trichoderma reesei. | |
Yan, S.; Li, T.; & Yao, L | |
2011 | |
发表期刊 | J Phys Chem B |
卷号 | 115期号:17页码:4982-4989 |
摘要 | ABSTRACT: QM/MD simulations are performed to study mutational effects on the glycosylation step of the oligosaccharide hydrolysis catalyzed by Trichoderma reesei cellobiohydrolase I. The potential of mean force along the reaction pathway is determined by the umbrella sampling method. A detailed mechanism is developed to illustrate the decrease in activity of the mutants. Our calculations demonstrate that (1) the E212Q mutation increases the overall activation barrier by ∼4.0 kcal/mol, while the D214N mutation causes∼0.4 kcal/mol increase of the barrier, and (2) there is only one transition state identified in the wild type (WT) and D214N mutant, while two transition states exist in the E212Q mutant for the glycosylation process. The results explain the experimental observation that the E212Q mutant loses most of its hydrolysis capability, while the D214N mutant only reduces it slightly compared to the WT. Further analysis suggests that the proton transfer from Glu217 to O4 and the glycosidic bond cleavage between subsitest1 and_1 are concerted, facilitating the subsequent nucleophilic attack of Glu212 on C1 0 in subsite _1. Our QM/MD study illustrates the importance of the prearrangement of the active site and provides atomic details of the enzymatic catalytic mechanism. |
学科领域 | 仿真与模拟 |
收录类别 | SCI |
语种 | 英语 |
文献类型 | 期刊论文 |
条目标识符 | http://ir.qibebt.ac.cn/handle/337004/1732 |
专题 | 蛋白质设计研究组 |
推荐引用方式 GB/T 7714 | Yan, S.,Li, T.,& Yao, L. Mutational effects on the catalytic mechanism of cellobiohydrolase I from Trichoderma reesei.[J]. J Phys Chem B,2011,115(17):4982-4989. |
APA | Yan, S.,Li, T.,&& Yao, L.(2011).Mutational effects on the catalytic mechanism of cellobiohydrolase I from Trichoderma reesei..J Phys Chem B,115(17),4982-4989. |
MLA | Yan, S.,et al."Mutational effects on the catalytic mechanism of cellobiohydrolase I from Trichoderma reesei.".J Phys Chem B 115.17(2011):4982-4989. |
条目包含的文件 | 下载所有文件 | |||||
文件名称/大小 | 文献类型 | 版本类型 | 开放类型 | 使用许可 | ||
Mutational Effects o(3370KB) | 开放获取 | CC BY-NC-SA | 浏览 下载 |
个性服务 |
推荐该条目 |
保存到收藏夹 |
查看访问统计 |
导出为Endnote文件 |
谷歌学术 |
谷歌学术中相似的文章 |
[Yan, S.]的文章 |
[Li, T.]的文章 |
[& Yao, L]的文章 |
百度学术 |
百度学术中相似的文章 |
[Yan, S.]的文章 |
[Li, T.]的文章 |
[& Yao, L]的文章 |
必应学术 |
必应学术中相似的文章 |
[Yan, S.]的文章 |
[Li, T.]的文章 |
[& Yao, L]的文章 |
相关权益政策 |
暂无数据 |
收藏/分享 |
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。
修改评论