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Catalytic Cycle of Haloalkane Dehalogenases Toward Unnatural Substrates Explored by Computational Modeling.

Journal of chemical information and modeling - 28 Aug 2017

Marques Sérgio M, Dunajova Zuzana, Prokop Zbynek, Chaloupkova Radka, Brezovsky Jan, Damborsky Jiri

Abstract excerpt

The anthropogenic toxic compound 1,2,3-trichloropropane is poorly degradable by natural enzymes. We have previously constructed the haloalkane dehalogenase DhaA31 by focused directed evolution ( Pavlova, M. et al. Nat. Chem. Biol. 2009 , 5 , 727 - 733 ), which is 32 times more active than the wild-type enzyme and is currently the most active variant known against that substrate. Recent evidence has shown that the...

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PMID: 28696117
DOI: 10.1021/acs.jcim.7b00070

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PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 5 Sept 2026. Manifest publication-graph-cohort-2026-09-05.1.

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