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

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F06%3A00017448" target="_blank" >RIV/00216224:14310/06:00017448 - isvavai.cz</a>

Alternative codes found

RIV/61989592:15310/06:00004797

Result on the web

—

DOI - Digital Object Identifier

—

Result language

angličtina

Original language name

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

Original language 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 theupper tunnel, making the second tunnel &quot;slot&quot; the preferred route. TCP can adopt two major orientations in the DhaA enzyme, in one of which the halide-stabilizing residue Asn41 forms a hydrogen bond with the terminal halogen at

Czech name

Molekulární mechanismus urzchlené konverze 1,2,3-trichloropropanu prostřednictvím mutantu haloalkandehalogenázy odhaleného strukturní a počítačovou analýzou.

Czech description

1,2,3-Trichloropropane (TCP) je vysoce toxický vedlejší produkt pri výrobě epichlorohydrinu. Haloalkán dehalogenáza (DhaA) bakterie Rhodococcus sp.hydrolyzuje vazbu uhlík-halogen na různé halogenované sloučeniny, zahrnující i TCP.

Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CE - Biochemistry

OECD FORD branch

—

Project

<a href="/en/project/LC512" target="_blank" >LC512: Center for biomolecules and complex molecular systems</a><br>

Continuities

Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2006

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

ISSN

—

e-ISSN

—

Volume of the periodical

20

Issue of the periodical within the volume

9

Country of publishing house

CH - SWITZERLAND

Number of pages

9

Pages from-to

375-383

UT code for WoS article

—

EID of the result in the Scopus database

—