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Statements

Subject Item
n2:RIV%2F00216224%3A14310%2F07%3A00020680%21RIV11-GA0-14310___
rdf:type
skos:Concept n18:Vysledek
dcterms:description
Back door to the active site of acetylcholinesterase (AChE) and its involvement in the catalytic cycle of this enzyme are a really controversial subject. The back door could explain the contrast of a very high AChE catalytic efficiency and the narrow and long access to the active site located in the middle of the protein. Back door could facilitate the diffusion of reaction products - choline or acetic acid after the cleavage of acetylcholine. Back door was seen only in a molecular dynamics of AChE, but for a very short times and its existence was not confirmed experimentally. Herein we present a molecular dynamics of AChE, where the back door opening appears on a nanosecond time scale. We also present a molecular dynamics of AChE, where the back door do not open at all, or where large conformational changes of AChE omega loop occur instead of back door opening events. Back door to the active site of acetylcholinesterase (AChE) and its involvement in the catalytic cycle of this enzyme are a really controversial subject. The back door could explain the contrast of a very high AChE catalytic efficiency and the narrow and long access to the active site located in the middle of the protein. Back door could facilitate the diffusion of reaction products - choline or acetic acid after the cleavage of acetylcholine. Back door was seen only in a molecular dynamics of AChE, but for a very short times and its existence was not confirmed experimentally. Herein we present a molecular dynamics of AChE, where the back door opening appears on a nanosecond time scale. We also present a molecular dynamics of AChE, where the back door do not open at all, or where large conformational changes of AChE omega loop occur instead of back door opening events.
dcterms:title
Tryptophane as a Rotating Flap: Omega Loop Dynamics in Acetylcholinesterase Tryptophane as a Rotating Flap: Omega Loop Dynamics in Acetylcholinesterase
skos:prefLabel
Tryptophane as a Rotating Flap: Omega Loop Dynamics in Acetylcholinesterase Tryptophane as a Rotating Flap: Omega Loop Dynamics in Acetylcholinesterase
skos:notation
RIV/00216224:14310/07:00020680!RIV11-GA0-14310___
n4:aktivita
n10:Z n10:P
n4:aktivity
P(GD204/03/H016), Z(MSM0021622413)
n4:dodaniDat
n12:2011
n4:domaciTvurceVysledku
n11:9309616 n11:9762132 n11:4347374
n4:druhVysledku
n13:O
n4:duvernostUdaju
n8:S
n4:entitaPredkladatele
n5:predkladatel
n4:idSjednocenehoVysledku
455925
n4:idVysledku
RIV/00216224:14310/07:00020680
n4:jazykVysledku
n14:eng
n4:klicovaSlova
computational chemistry; computer modeling; molecular dynamics; MD; acetycholinesterase; AChE; nerve agent; irreversible inhibition; sarin
n4:klicoveSlovo
n6:molecular%20dynamics n6:sarin n6:irreversible%20inhibition n6:computer%20modeling n6:acetycholinesterase n6:computational%20chemistry n6:AChE n6:MD n6:nerve%20agent
n4:kontrolniKodProRIV
[0B95416B9451]
n4:obor
n17:CF
n4:pocetDomacichTvurcuVysledku
3
n4:pocetTvurcuVysledku
3
n4:projekt
n16:GD204%2F03%2FH016
n4:rokUplatneniVysledku
n12:2007
n4:tvurceVysledku
Kříž, Zdeněk Wiesner, Jiří Koča, Jaroslav
n4:zamer
n7:MSM0021622413
n15:organizacniJednotka
14310