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DFT investigation on the reaction mechanism catalyzed by alpha-phosphomannomutase1 in protonated/deprotonated states
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
2011-03-01
DOI10.1007/s00894-010-0743-3
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
关键词[WOS]DENSITY-FUNCTIONAL THERMOCHEMISTRY ; SYNDROME TYPE-I ; CONGENITAL DISORDER ; PHOSPHOMANNOMUTASE-DEFICIENCY ; PSEUDOMONAS-AERUGINOSA ; METHYL TRANSFER ; GLYCOSYLATION ; ENZYME ; METHYLTRANSFERASE ; MUTATIONS
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.
语种英语
WOS记录号WOS:000289531200016
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/142722
专题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
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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.
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