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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
KeywordAlpha-phosphomannomutase1 Density Functional Theory Molecular Dynamics Reaction Pathway
Source PublicationJOURNAL OF MOLECULAR MODELING
2011-03-01
DOI10.1007/s00894-010-0743-3
Volume17Issue:3Pages:577-585
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Life Sciences & Biomedicine ; Physical Sciences ; Technology
WOS SubjectBiochemistry & Molecular Biology ; Biophysics ; Chemistry, Multidisciplinary ; Computer Science, Interdisciplinary Applications
WOS Research AreaBiochemistry & Molecular Biology ; Biophysics ; Chemistry ; Computer Science
WOS KeywordDENSITY-FUNCTIONAL THERMOCHEMISTRY ; SYNDROME TYPE-I ; CONGENITAL DISORDER ; PHOSPHOMANNOMUTASE-DEFICIENCY ; PSEUDOMONAS-AERUGINOSA ; METHYL TRANSFER ; GLYCOSYLATION ; ENZYME ; METHYLTRANSFERASE ; MUTATIONS
AbstractCongenital 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.
Language英语
WOS IDWOS:000289531200016
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/142722
Collection中国科学院大连化学物理研究所
Affiliation1.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
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.
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