About: Tryptophane as a Rotating Flap: Omega Loop Dynamics in Acetylcholinesterase

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About: Tryptophane as a Rotating Flap: Omega Loop Dynamics in Acetylcholinesterase Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
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. (en)
Title	Tryptophane as a Rotating Flap: Omega Loop Dynamics in Acetylcholinesterase Tryptophane as a Rotating Flap: Omega Loop Dynamics in Acetylcholinesterase (en)
skos:prefLabel	Tryptophane as a Rotating Flap: Omega Loop Dynamics in Acetylcholinesterase Tryptophane as a Rotating Flap: Omega Loop Dynamics in Acetylcholinesterase (en)
skos:notation	RIV/00216224:14310/07:00020680!RIV11-GA0-14310___
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(GD204/03/H016), Z(MSM0021622413)
http://linked.open...vai/riv/dodaniDat	2011
http://linked.open...aciTvurceVysledku	Wiesner, Jiří Koča, Jaroslav Kříž, Zdeněk
http://linked.open.../riv/druhVysledku	O - Ostatní výsledky nezařaditelné do žádného z výše uvedených druhů výsledku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Masarykova univerzita / Přírodovědecká fakulta
http://linked.open...dnocenehoVysledku	455925
http://linked.open...ai/riv/idVysledku	RIV/00216224:14310/07:00020680
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	computational chemistry; computer modeling; molecular dynamics; MD; acetycholinesterase; AChE; nerve agent; irreversible inhibition; sarin (en)
http://linked.open.../riv/klicoveSlovo	AChE MD computational chemistry molecular dynamics sarin nerve agent computer modeling acetycholinesterase irreversible inhibition
http://linked.open...ontrolniKodProRIV	[0B95416B9451]
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	3 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...vavai/riv/projekt	Structural biophysics of macromolecules
http://linked.open...UplatneniVysledku	2007
http://linked.open...iv/tvurceVysledku	Koča, Jaroslav Wiesner, Jiří Kříž, Zdeněk
http://linked.open...n/vavai/riv/zamer	Proteiny v metabolismu a při interakci organismů s prostředím
http://localhost/t...ganizacniJednotka	14310

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