About: Mechanism of Enhanced Conversion of 1,2,3-Trichloropropane by Mutant Haloalkane Dehalogenase Revealed by Molecular Modeling.

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About: Mechanism of Enhanced Conversion of 1,2,3-Trichloropropane by Mutant Haloalkane Dehalogenase Revealed by Molecular Modeling. Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	1,2,3-Trichloropropane (TCP) is a highly toxic, recalcitrant byproduct of epichlorohydrin manufacture. Haloalkane dehalogenase (DhaA) from Rhodococcus sp. hydrolyses the carbon-halogen bond in various halogenated compounds including TCP, but with low efficiency (kcat/Km = 36 s-1M-1). A Cys176Tyr-DhaA mutant with a three-fold higher catalytic efficiency for TCP dehalogenation has been previously obtained by error-prone PCR. We have used molecular simulations and quantum mechanical calculations to elucidate the molecular mechanisms involved in the improved catalysis of the mutant, and enantioselectivity of DhaA towards TCP. The Cys176Tyr mutation modifies the protein access and export routes. Substitution of the Cys residue by the bulkier Tyr narrows the upper tunnel, making the second tunnel %22slot%22 the preferred route. 1,2,3-Trichloropropane (TCP) is a highly toxic, recalcitrant byproduct of epichlorohydrin manufacture. Haloalkane dehalogenase (DhaA) from Rhodococcus sp. hydrolyses the carbon-halogen bond in various halogenated compounds including TCP, but with low efficiency (kcat/Km = 36 s-1M-1). A Cys176Tyr-DhaA mutant with a three-fold higher catalytic efficiency for TCP dehalogenation has been previously obtained by error-prone PCR. We have used molecular simulations and quantum mechanical calculations to elucidate the molecular mechanisms involved in the improved catalysis of the mutant, and enantioselectivity of DhaA towards TCP. The Cys176Tyr mutation modifies the protein access and export routes. Substitution of the Cys residue by the bulkier Tyr narrows the upper tunnel, making the second tunnel %22slot%22 the preferred route. (en)
Title	Mechanism of Enhanced Conversion of 1,2,3-Trichloropropane by Mutant Haloalkane Dehalogenase Revealed by Molecular Modeling. Mechanism of Enhanced Conversion of 1,2,3-Trichloropropane by Mutant Haloalkane Dehalogenase Revealed by Molecular Modeling. (en)
skos:prefLabel	Mechanism of Enhanced Conversion of 1,2,3-Trichloropropane by Mutant Haloalkane Dehalogenase Revealed by Molecular Modeling. Mechanism of Enhanced Conversion of 1,2,3-Trichloropropane by Mutant Haloalkane Dehalogenase Revealed by Molecular Modeling. (en)
skos:notation	RIV/00216224:14310/06:00017448!RIV10-MSM-14310___
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(LC512), Z(MSM0021622412), Z(MSM6198959216)
http://linked.open...iv/cisloPeriodika	9
http://linked.open...vai/riv/dodaniDat	2010
http://linked.open...aciTvurceVysledku	Vévodová, Jitka Damborský, Jiří Jeřábek, Petr Petřek, Martin
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	484694
http://linked.open...ai/riv/idVysledku	RIV/00216224:14310/06:00017448
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	1.2.3-Trichloropropane (TCP); halogenated compounds; DhaA; Rhodococcus sp (en)
http://linked.open.../riv/klicoveSlovo	DhaA halogenated compounds 1.2.3-Trichloropropane (TCP) Rhodococcus sp
http://linked.open...odStatuVydavatele	CH - Švýcarská konfederace
http://linked.open...ontrolniKodProRIV	[1D6B815B3B52]
http://linked.open...i/riv/nazevZdroje	JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
http://linked.open...in/vavai/riv/obor	CE
http://linked.open...ichTvurcuVysledku	4 (xsd:int)
http://linked.open...cetTvurcuVysledku	7 (xsd:int)
http://linked.open...vavai/riv/projekt	Center for biomolecules and complex molecular systems
http://linked.open...UplatneniVysledku	2006
http://linked.open...v/svazekPeriodika	20
http://linked.open...iv/tvurceVysledku	Damborský, Jiří Jeřábek, Petr Otyepka, Michal Petřek, Martin Banáš, Pavel Vévodová, Jitka Boháč, Michal
http://linked.open...ain/vavai/riv/wos	000241900000003
http://linked.open...n/vavai/riv/zamer	Interactions among the chemicals, environment and biological systems and their consequences on the global, regional and local scales (INCHEMBIOL) Modulation of signalling and regulatory pathways in normal and cancer cells
issn	0920-654X
number of pages	9 (xsd:int)
http://localhost/t...ganizacniJednotka	14310
is http://linked.open...avai/riv/vysledek of	Mechanism of Enhanced Conversion of 1,2,3-Trichloropropane by Mutant Haloalkane Dehalogenase Revealed by Molecular Modeling. Mechanism of Enhanced Conversion of 1,2,3-Trichloropropane by Mutant Haloalkane Dehalogenase Revealed by Molecular Modeling.

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