Mechanism-Based Discovery of Novel Substrates of Haloalkane Dehalogenases using in Silico Screening

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F15%3A00081404" target="_blank" >RIV/00216224:14310/15:00081404 - isvavai.cz</a>
Result on the web
<a href="http://loschmidt.chemi.muni.cz/peg/wp-content/uploads/2015/01/jcim15.pdf" target="_blank" >http://loschmidt.chemi.muni.cz/peg/wp-content/uploads/2015/01/jcim15.pdf</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/ci500486y" target="_blank" >10.1021/ci500486y</a>

Result language
angličtina
Original language name
Mechanism-Based Discovery of Novel Substrates of Haloalkane Dehalogenases using in Silico Screening
Original language description
The substrate specificity is a key feature of enzymes determining their applicability in biomaterials and biotechnologies. Experimental testing of activities with novel substrates is a time-consuming and inefficient process, typically resulting in many failures. Here, we present an experimentally validated in silico method for the discovery of novel substrates of enzymes with known reaction mechanism. The method was developed for a model system of biotechnologically relevant enzymes, haloalkane dehalogenases. Based on the parameterization of six different haloalkane dehalogenases with 30 halogenated substrates, mechanism-based geometric criteria for reactivity approximation were defined. These criteria were subsequently applied to the previously experimentally uncharacterized haloalkane dehalogenase DmmA. The enzyme was computationally screened against 42,000 compounds, yielding 548 structurally unique compounds as potential substrates.
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CE - Biochemistry
OECD FORD branch
—

Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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