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Cited by 21

The DOI matches its Crossref record; 46 of the 46 references it cites were found in a registry or an index.

Dehydrochlorination of Hexachlorocyclohexanes Catalyzed by the LinA Dehydrohalogenase. A QM/MM Study

Manna, Rabindra Nath, Zinovjev, Kirill, Tuñón, Iñaki, Dybala-Defratyka, Agnieszka·2015·The Journal of Physical Chemistry B
DOI 10.1021/acs.jpcb.5b07538
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Abstract

The elucidation of the catalytic role of LinA dehydrohalogenase in the degradation processes of hexachlorocyclohexane (HCH) isomers is extremely important to further studies on the bioremediation of HCH polluted areas. Herein, QM/MM free energy simulations are employed to provide the details of the dehydrochlorination reaction of two HCH isomers (γ and β). In particular, the role of the protonation state of one of the catalytic residues-His73-is explored. Based on our calculations, two distinct minimum free energy pathways (concerted and stepwise) were found for γ-HCH and β-HCH. The choice of the reaction channel for the dehydrochlorination reactions of γ- and β-HCH was shown to depend on the initial mutual orientations of the reacting species in the active site and the protonation form of His73. The sequential pathway comprises the transfer of the proton (Hδ1) between His73 and Asp25 and subsequently the H1/Cl2 pair elimination from the substrate molecule. Within a concerted mechanism, the dehydrochlorination reaction of γ-/β-HCH is initiated with neutral His73 and the Hδ1 proton is transferred upon final product formation. We found that the concerted pathway for β-HCH results in significantly higher free energy of activation than the stepwise route and therefore can be disregarded as not a feasible mechanism. On the other hand, the reaction that occurs with much lower energetic barrier requires a stronger base (i.e., anionic His73) to abstract the proton (H1) from the subst…

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  1. 10.1002/(SICI)1096-987X(20000130)21:2<132::AID-JCC5>3.3.CO;2-G · DOI
  2. Frisch M. J., 2009, Gaussian 09

Cited by

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Metadata

Authors
Manna, R. N., Zinovjev, K., Tuñón, I., & Dybala-Defratyka, A.
Affiliations
  • Institute of Applied Radiation Chemistry, Faculty of Chemistry, Lodz University of Technology, Zeromskiego 116, Lodz 90-924, Poland
  • Departament de Química Física, Universitat de Valéncia, 46100 Burjassot, Spain
Venue
The Journal of Physical Chemistry B
Publisher
American Chemical Society (ACS)
Published
2015-11-25
Volume
119
Issue
49
Pages
15100-15109
ISSN
  • 1520-6106
  • 1520-5207
DOI
10.1021/acs.jpcb.5b07538
Cited by
21
References
46
Language
en
Funders
Ministerio de Econom?a y Competitividad (CTQ2012-36253-C03-03)

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