About: Influence of the Acetylcholinesterase Active Site Protonation on Omega Loop and Active Site Dynamics

Facets (new session)
Description
Metadata
Settings
- owl:sameAs
- Inference Rule:

About: Influence of the Acetylcholinesterase Active Site Protonation on Omega Loop and Active Site Dynamics Goto Sponge NotDistinct Permalink

An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Vysledek, within Data Space : linked.opendata.cz associated with source document(s)

Attributes	Values
rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Existence of alternative entrances in acetylcholinesterase (AChE) could explain the contrast between the very high AChE catalytic efficiency and the narrow and long access path to the active site revealed by X-ray crystallography. Alternative entrances could facilitate diffusion of the reaction products or at least water and ions from the active site. Previous molecular dynamics simulations identified side door and back door as the most probable alternative entrances. The simulations of non-inhibited AChE suggested that the back door opening events occur only rarely (0.8% of the time in the 10ns trajectory). Here we present a molecular dynamics simulation of non-inhibited AChE, where the back door opening appears much more often (14% of the time in the 12ns trajectory) and where the side door opening was observed quite frequently (78% of trajectory time). Existence of alternative entrances in acetylcholinesterase (AChE) could explain the contrast between the very high AChE catalytic efficiency and the narrow and long access path to the active site revealed by X-ray crystallography. Alternative entrances could facilitate diffusion of the reaction products or at least water and ions from the active site. Previous molecular dynamics simulations identified side door and back door as the most probable alternative entrances. The simulations of non-inhibited AChE suggested that the back door opening events occur only rarely (0.8% of the time in the 10ns trajectory). Here we present a molecular dynamics simulation of non-inhibited AChE, where the back door opening appears much more often (14% of the time in the 12ns trajectory) and where the side door opening was observed quite frequently (78% of trajectory time). (en)
Title	Influence of the Acetylcholinesterase Active Site Protonation on Omega Loop and Active Site Dynamics Influence of the Acetylcholinesterase Active Site Protonation on Omega Loop and Active Site Dynamics (en)
skos:prefLabel	Influence of the Acetylcholinesterase Active Site Protonation on Omega Loop and Active Site Dynamics Influence of the Acetylcholinesterase Active Site Protonation on Omega Loop and Active Site Dynamics (en)
skos:notation	RIV/00216224:14310/10:00040921!RIV11-MO0-14310___
http://linked.open...avai/riv/aktivita	P S V Z
http://linked.open...avai/riv/aktivity	P(GD301/09/H004), P(LC06030), P(OVMASUN200901), S, V, Z(MO0FVZ0000604), Z(MSM0021622413)
http://linked.open...iv/cisloPeriodika	3
http://linked.open...vai/riv/dodaniDat	2011
http://linked.open...aciTvurceVysledku	Wiesner, Jiří Koča, Jaroslav Kříž, Zdeněk
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
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	263816
http://linked.open...ai/riv/idVysledku	RIV/00216224:14310/10:00040921
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	acetylcholinesterase; molecular dynamics; protonation states; glutamic acid; omega loop (en)
http://linked.open.../riv/klicoveSlovo	omega loop protonation states acetylcholinesterase molecular dynamics glutamic acid
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[86AEACEE521D]
http://linked.open...i/riv/nazevZdroje	Journal of Biomolecular Structure & Dynamics
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	3 (xsd:int)
http://linked.open...cetTvurcuVysledku	5 (xsd:int)
http://linked.open...vavai/riv/projekt	Molecular and structural biology of selected antitumor drugs. From mechanistic studies to chemotherapy of tumors Biomolecular centre Research of acetylcholinesterase reactivation by methods of computation chemistry
http://linked.open...UplatneniVysledku	2010
http://linked.open...v/svazekPeriodika	28
http://linked.open...iv/tvurceVysledku	Koča, Jaroslav Kuča, Kamil Wiesner, Jiří Jun, Daniel Kříž, Zdeněk
http://linked.open...n/vavai/riv/zamer	Informační zabezpečení krizového managementu pro oblast zdravotnictví Proteiny v metabolismu a při interakci organismů s prostředím
issn	0739-1102
number of pages	11 (xsd:int)
http://localhost/t...ganizacniJednotka	14310

Faceted Search & Find service v1.16.118 as of Jun 21 2024

Alternative Linked Data Documents: ODE Content Formats:

RDF

ODATA

Microdata

About

OpenLink Virtuoso version 07.20.3240 as of Jun 21 2024, on Linux (x86_64-pc-linux-gnu), Single-Server Edition (126 GB total memory, 67 GB memory in use)
Data on this page belongs to its respective rights holders.
Virtuoso Faceted Browser Copyright © 2009-2024 OpenLink Software