. "14740" . "25" . "58976" . "19" . . "Tvaro\u0161ka, Igor" . . . "A QM/MM Investigation of the Catalytic Mechanism of Metal-Ion-Independent Core 2 beta1,6-N-Acetylglucosaminyltransferase"@en . "Chemistry - A European Journal" . "Beta 1,6-GlcNAc-transferase (C2GnT) is an important controlling factor of biological functions for many glycoproteins and its activity has been found to be altered in breast, colon, and lung cancer cells, in leukemia cells, in the lymhomonocytes of multiple sclerosis patients, leukocytes from diabetes patients, and in conditions causing an immune deficiency. The result of the action of C2GnT is the core 2 structure that is essential for the further elongation of the carbohydrate chains of O-glycans. The catalytic mechanism of this metal-ion-independent glycosyltransferase is of paramount importance and is investigated here by using quantum mechanical (QM) (density functional theory (DFT))/molecular modeling (MM) methods with different levels of theory. The structural model of the reaction site used in this report is based on the crystal structures of C2GnT."@en . "Wimmerov\u00E1, Michaela" . . "0947-6539" . "A QM/MM Investigation of the Catalytic Mechanism of Metal-Ion-Independent Core 2 beta1,6-N-Acetylglucosaminyltransferase" . . . "computer chemistry; density functional calculations; molecular modeling; reaction mechanisms; transferases; transition state"@en . . "000320134200020" . "RIV/00216224:14740/13:00068539!RIV14-MSM-14740___" . . . "Ko\u010Da, Jaroslav" . . . "RIV/00216224:14740/13:00068539" . "4"^^ . "http://onlinelibrary.wiley.com/doi/10.1002/chem.201300383/abstract" . . "10.1002/chem.201300383" . . . . "4"^^ . "DE - Spolkov\u00E1 republika N\u011Bmecko" . "10"^^ . "[F430471E8782]" . . "Beta 1,6-GlcNAc-transferase (C2GnT) is an important controlling factor of biological functions for many glycoproteins and its activity has been found to be altered in breast, colon, and lung cancer cells, in leukemia cells, in the lymhomonocytes of multiple sclerosis patients, leukocytes from diabetes patients, and in conditions causing an immune deficiency. The result of the action of C2GnT is the core 2 structure that is essential for the further elongation of the carbohydrate chains of O-glycans. The catalytic mechanism of this metal-ion-independent glycosyltransferase is of paramount importance and is investigated here by using quantum mechanical (QM) (density functional theory (DFT))/molecular modeling (MM) methods with different levels of theory. The structural model of the reaction site used in this report is based on the crystal structures of C2GnT." . . "Kozmon, Stanislav" . "A QM/MM Investigation of the Catalytic Mechanism of Metal-Ion-Independent Core 2 beta1,6-N-Acetylglucosaminyltransferase"@en . . . "P(ED1.1.00/02.0068)" . . "A QM/MM Investigation of the Catalytic Mechanism of Metal-Ion-Independent Core 2 beta1,6-N-Acetylglucosaminyltransferase" . .