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Statements

Subject Item
n2:RIV%2F00216224%3A14310%2F06%3A00017448%21RIV10-MSM-14310___
rdf:type
n4:Vysledek skos:Concept
dcterms: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.
dcterms: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.
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.
skos:notation
RIV/00216224:14310/06:00017448!RIV10-MSM-14310___
n5:aktivita
n12:P n12:Z
n5:aktivity
P(LC512), Z(MSM0021622412), Z(MSM6198959216)
n5:cisloPeriodika
9
n5:dodaniDat
n10:2010
n5:domaciTvurceVysledku
n8:7025629 n8:5771943 n8:1030175 n8:7467370
n5:druhVysledku
n6:J
n5:duvernostUdaju
n13:S
n5:entitaPredkladatele
n14:predkladatel
n5:idSjednocenehoVysledku
484694
n5:idVysledku
RIV/00216224:14310/06:00017448
n5:jazykVysledku
n7:eng
n5:klicovaSlova
1.2.3-Trichloropropane (TCP); halogenated compounds; DhaA; Rhodococcus sp
n5:klicoveSlovo
n9:DhaA n9:1.2.3-Trichloropropane%20%28TCP%29 n9:halogenated%20compounds n9:Rhodococcus%20sp
n5:kodStatuVydavatele
CH - Švýcarská konfederace
n5:kontrolniKodProRIV
[1D6B815B3B52]
n5:nazevZdroje
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
n5:obor
n19:CE
n5:pocetDomacichTvurcuVysledku
4
n5:pocetTvurcuVysledku
7
n5:projekt
n18:LC512
n5:rokUplatneniVysledku
n10:2006
n5:svazekPeriodika
20
n5:tvurceVysledku
Petřek, Martin Banáš, Pavel Boháč, Michal Vévodová, Jitka Damborský, Jiří Jeřábek, Petr Otyepka, Michal
n5:wos
000241900000003
n5:zamer
n15:MSM0021622412 n15:MSM6198959216
s:issn
0920-654X
s:numberOfPages
9
n16:organizacniJednotka
14310