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Statements

Subject Item
n2:RIV%2F00216224%3A14310%2F09%3A00028564%21RIV13-AV0-14310___
rdf:type
skos:Concept n17:Vysledek
dcterms:description
Eight mutants of the DhaA haloalkane dehalogenase carrying mutations at the residues lining two tunnels, previously observed by protein crystallography, were constructed and biochemically characterized. The mutants showed distinct catalytic efficiencies with the halogenated substrate 1,2,3-trichloropropane. Release pathways for the two dehalogenation products, 2,3-dichloropropane-1-ol and the chloride ion, as well as water molecules, were studied using classical and random acceleration molecular dynamics simulations. Five different pathways, denoted p1, p2a, p2b, p2c and p3, were identified. The individual pathways showed differing selectivity for the products: the chloride ion releases solely through p1 whereas the alcohol releases through all five pathways. Water molecules play a crucial role for release of both products by breakage of their hydrogen bonding interactions with the active site residues and shielding the charged chloride ion during its passage through a hydrophobic tunnel. Eight mutants of the DhaA haloalkane dehalogenase carrying mutations at the residues lining two tunnels, previously observed by protein crystallography, were constructed and biochemically characterized. The mutants showed distinct catalytic efficiencies with the halogenated substrate 1,2,3-trichloropropane. Release pathways for the two dehalogenation products, 2,3-dichloropropane-1-ol and the chloride ion, as well as water molecules, were studied using classical and random acceleration molecular dynamics simulations. Five different pathways, denoted p1, p2a, p2b, p2c and p3, were identified. The individual pathways showed differing selectivity for the products: the chloride ion releases solely through p1 whereas the alcohol releases through all five pathways. Water molecules play a crucial role for release of both products by breakage of their hydrogen bonding interactions with the active site residues and shielding the charged chloride ion during its passage through a hydrophobic tunnel.
dcterms:title
Pathways and Mechanisms for Product Release in the Engineered Haloalkane Dehalogenases Explored using Classical and Random Acceleration Molecular Dynamics Simulations. Pathways and Mechanisms for Product Release in the Engineered Haloalkane Dehalogenases Explored using Classical and Random Acceleration Molecular Dynamics Simulations.
skos:prefLabel
Pathways and Mechanisms for Product Release in the Engineered Haloalkane Dehalogenases Explored using Classical and Random Acceleration Molecular Dynamics Simulations. Pathways and Mechanisms for Product Release in the Engineered Haloalkane Dehalogenases Explored using Classical and Random Acceleration Molecular Dynamics Simulations.
skos:notation
RIV/00216224:14310/09:00028564!RIV13-AV0-14310___
n3:aktivita
n15:Z n15:S n15:P
n3:aktivity
P(GA201/07/0927), P(GA203/08/0114), P(IAA401630901), P(LC06010), S, Z(AV0Z40500505), Z(AV0Z60870520), Z(MSM0021622412), Z(MSM0021622413)
n3:cisloPeriodika
00
n3:dodaniDat
n11:2013
n3:domaciTvurceVysledku
n7:2070103 n7:3466272 n7:1826050 n7:9072500 n7:4694031 n7:3599019 n7:2950103 n7:1030175 n7:7612656 n7:3986489
n3:druhVysledku
n19:J
n3:duvernostUdaju
n14:S
n3:entitaPredkladatele
n16:predkladatel
n3:idSjednocenehoVysledku
332836
n3:idVysledku
RIV/00216224:14310/09:00028564
n3:jazykVysledku
n18:eng
n3:klicovaSlova
DhaA haloalkane dehalogenase; mutations; ubstrate 1.2.3-trichloropropane
n3:klicoveSlovo
n6:DhaA%20haloalkane%20dehalogenase n6:mutations n6:ubstrate%201.2.3-trichloropropane
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[7115D77228FD]
n3:nazevZdroje
JOURNAL OF MOLECULAR BIOLOGY
n3:obor
n4:CE
n3:pocetDomacichTvurcuVysledku
10
n3:pocetTvurcuVysledku
13
n3:projekt
n9:LC06010 n9:IAA401630901 n9:GA203%2F08%2F0114 n9:GA201%2F07%2F0927
n3:rokUplatneniVysledku
n11:2009
n3:svazekPeriodika
2009
n3:tvurceVysledku
Dohnálek, J. Kutá-Smatanová, Ivana Wade, R. Klvaňa, Martin Chaloupková, Radka Damborský, Jiří Pavlová, Martina Koudeláková, Táňa Prokop, Zbyněk Kutý, Michal Kulhánek, Petr Dvořák, Pavel Stsiapanava, A.
n3:wos
000270624100020
n3:zamer
n8:MSM0021622412 n8:MSM0021622413 n8:AV0Z60870520 n8:AV0Z40500505
s:issn
0022-2836
s:numberOfPages
10
n12:organizacniJednotka
14310