DFT investigation on the reaction mechanism catalyzed by alpha-phosphomannomutase1 in protonated/deprotonated states
文献类型：期刊论文
| 作者 | Chu, Hui-Ying1,2; Zheng, Qing-Chuan1; Li, Xue1; Zhao, Yong-Shan1; Zhang, Ji-Long1; Zhang, Hong-Xing1 |
| 刊名 | journal of molecular modeling
 |
| 出版日期 | 2011-03-01 |
| 卷号 | 17期号:3页码:577-585 |
| 关键词 | alpha-Phosphomannomutase1 Density functional theory Molecular dynamics Reaction pathway |
| 英文摘要 | congenital disorder of glycosylation type 1a (cdg-1a) which is a congenital disease, is caused by mutations in alpha-phosphomannomutase1. the reaction mechanism of the alpha-phosphomannomutase1 enzyme has been investigated by means of density functional theory using the hybrid functional b3lyp. the alpha-phosphomannomutase1 catalyzes the interconversion of the alpha-d-mannose 1-phosphate to d-mannose 6-phosphate via a mannose 1,6-(bis) phosphate intermediate. the quantum chemical models, which were chosen in protonated/deprotonated states models, were built on the basis of the docking result. the process of the phosphoryl group transferred from asp19 to the mannose 6-phosphate is in different steps in the two states, but are both coupled with the protons transfer. our computational results support the hypothesis that the asp19 as a nucleophile plays an important role in the alpha-phosphomannomutase1 biology function, and indicate gln62 could help to stabilize the phosphoryl group and the structure of the substrate. in addition, we can conjecture that the deprotonated state is more suitable for product release. |
| WOS标题词 | science & technology ; life sciences & biomedicine ; physical sciences ; technology |
| 类目[WOS] | biochemistry & molecular biology ; biophysics ; chemistry, multidisciplinary ; computer science, interdisciplinary applications |
| 研究领域[WOS] | biochemistry & molecular biology ; biophysics ; chemistry ; computer science |
| 关键词[WOS] | density-functional thermochemistry ; syndrome type-i ; congenital disorder ; phosphomannomutase-deficiency ; pseudomonas-aeruginosa ; methyl transfer ; glycosylation ; enzyme ; methyltransferase ; mutations |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000289531200016 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/142722]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 作者单位 | 1.Jilin Univ, State Key Lab Theoret & Computat Chem, Inst Theoret Chem, Changchun 130023, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Chu, Hui-Ying,Zheng, Qing-Chuan,Li, Xue,et al. DFT investigation on the reaction mechanism catalyzed by alpha-phosphomannomutase1 in protonated/deprotonated states[J]. journal of molecular modeling,2011,17(3):577-585. |
| APA | Chu, Hui-Ying,Zheng, Qing-Chuan,Li, Xue,Zhao, Yong-Shan,Zhang, Ji-Long,&Zhang, Hong-Xing.(2011).DFT investigation on the reaction mechanism catalyzed by alpha-phosphomannomutase1 in protonated/deprotonated states.journal of molecular modeling,17(3),577-585. |
| MLA | Chu, Hui-Ying,et al."DFT investigation on the reaction mechanism catalyzed by alpha-phosphomannomutase1 in protonated/deprotonated states".journal of molecular modeling 17.3(2011):577-585. |
入库方式： OAI收割
来源：大连化学物理研究所
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