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Statements

Subject Item
n2:RIV%2F00216224%3A14310%2F07%3A00020234%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
Alternative entrances into the acetylcholinesterase active site Alternative entrances into the acetylcholinesterase active site
skos:prefLabel
Alternative entrances into the acetylcholinesterase active site Alternative entrances into the acetylcholinesterase active site
skos:notation
RIV/00216224:14310/07:00020234!RIV11-GA0-14310___
n3:aktivita
n10:Z n10:P
n3:aktivity
P(GD204/03/H016), P(LC06030), Z(MSM0021622413)
n3:dodaniDat
n8:2011
n3:domaciTvurceVysledku
n7:4347374 n7:9309616 n7:9762132
n3:druhVysledku
n13:O
n3:duvernostUdaju
n9:S
n3:entitaPredkladatele
n16:predkladatel
n3:idSjednocenehoVysledku
409130
n3:idVysledku
RIV/00216224:14310/07:00020234
n3:jazykVysledku
n17:eng
n3:klicovaSlova
computational chemistry; computer modeling; molecular dynamics; MD; acetycholinesterase; AChE; alternative entrances; back door; side door; Trp86; Trp84
n3:klicoveSlovo
n4:AChE n4:MD n4:Trp84 n4:Trp86 n4:alternative%20entrances n4:side%20door n4:acetycholinesterase n4:molecular%20dynamics n4:computer%20modeling n4:computational%20chemistry n4:back%20door
n3:kontrolniKodProRIV
[E696EA7BF1F0]
n3:obor
n11:CF
n3:pocetDomacichTvurcuVysledku
3
n3:pocetTvurcuVysledku
3
n3:projekt
n12:LC06030 n12:GD204%2F03%2FH016
n3:rokUplatneniVysledku
n8:2007
n3:tvurceVysledku
Koča, Jaroslav Kříž, Zdeněk Wiesner, Jiří
n3:zamer
n14:MSM0021622413
n15:organizacniJednotka
14310