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题名: DFT investigation on the reaction mechanism catalyzed by alpha-phosphomannomutase1 in protonated/deprotonated states
作者: Chu, Hui-Ying1, 2;  Zheng, Qing-Chuan1;  Li, Xue1;  Zhao, Yong-Shan1;  Zhang, Ji-Long1;  Zhang, Hong-Xing1
关键词: alpha-Phosphomannomutase1 ;  Density functional theory ;  Molecular dynamics ;  Reaction pathway
刊名: JOURNAL OF MOLECULAR MODELING
发表日期: 2011-03-01
DOI: 10.1007/s00894-010-0743-3
卷: 17, 期:3, 页:577-585
收录类别: SCI
文章类型: Article
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
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.
关键词[WOS]: DENSITY-FUNCTIONAL THERMOCHEMISTRY ;  SYNDROME TYPE-I ;  CONGENITAL DISORDER ;  PHOSPHOMANNOMUTASE-DEFICIENCY ;  PSEUDOMONAS-AERUGINOSA ;  METHYL TRANSFER ;  GLYCOSYLATION ;  ENZYME ;  METHYLTRANSFERASE ;  MUTATIONS
语种: 英语
WOS记录号: WOS:000289531200016
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142722
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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