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Statements

Subject Item
n2:RIV%2F00216224%3A14740%2F13%3A00068539%21RIV14-MSM-14740___
rdf:type
skos:Concept n15:Vysledek
rdfs:seeAlso
http://onlinelibrary.wiley.com/doi/10.1002/chem.201300383/abstract
dcterms:description
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. 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.
dcterms:title
A QM/MM Investigation of the Catalytic Mechanism of Metal-Ion-Independent Core 2 beta1,6-N-Acetylglucosaminyltransferase A QM/MM Investigation of the Catalytic Mechanism of Metal-Ion-Independent Core 2 beta1,6-N-Acetylglucosaminyltransferase
skos:prefLabel
A QM/MM Investigation of the Catalytic Mechanism of Metal-Ion-Independent Core 2 beta1,6-N-Acetylglucosaminyltransferase A QM/MM Investigation of the Catalytic Mechanism of Metal-Ion-Independent Core 2 beta1,6-N-Acetylglucosaminyltransferase
skos:notation
RIV/00216224:14740/13:00068539!RIV14-MSM-14740___
n15:predkladatel
n17:orjk%3A14740
n3:aktivita
n20:P
n3:aktivity
P(ED1.1.00/02.0068)
n3:cisloPeriodika
25
n3:dodaniDat
n18:2014
n3:domaciTvurceVysledku
n4:5522064 n4:8684359 n4:4347374 n4:8988250
n3:druhVysledku
n21:J
n3:duvernostUdaju
n13:S
n3:entitaPredkladatele
n12:predkladatel
n3:idSjednocenehoVysledku
58976
n3:idVysledku
RIV/00216224:14740/13:00068539
n3:jazykVysledku
n6:eng
n3:klicovaSlova
computer chemistry; density functional calculations; molecular modeling; reaction mechanisms; transferases; transition state
n3:klicoveSlovo
n7:density%20functional%20calculations n7:computer%20chemistry n7:reaction%20mechanisms n7:transferases n7:transition%20state n7:molecular%20modeling
n3:kodStatuVydavatele
DE - Spolková republika Německo
n3:kontrolniKodProRIV
[F430471E8782]
n3:nazevZdroje
Chemistry - A European Journal
n3:obor
n19:CE
n3:pocetDomacichTvurcuVysledku
4
n3:pocetTvurcuVysledku
4
n3:projekt
n10:ED1.1.00%2F02.0068
n3:rokUplatneniVysledku
n18:2013
n3:svazekPeriodika
19
n3:tvurceVysledku
Tvaroška, Igor Wimmerová, Michaela Koča, Jaroslav Kozmon, Stanislav
n3:wos
000320134200020
s:issn
0947-6539
s:numberOfPages
10
n16:doi
10.1002/chem.201300383
n5:organizacniJednotka
14740