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Effect of electrostatic interaction on the mechanism of dehalogenation catalyzed by haloalkane dehalogenase.
- Source :
- International Journal of Quantum Chemistry; Feb2012, Vol. 112 Issue 3, p889-899, 11p
- Publication Year :
- 2012
-
Abstract
- Theoretical calculation has been carried out for the nucleophilic displacement reaction of 1,2-dichloroethane catalyzed by haloalkane dehalogenase. The results indicate that different hydrogen bond patterns of the oxyanion hole and the halide-stabilizing residues play an important role in the dehalogenation reaction. They cause concertedly an earlier transition state (TS) with the activation barrier of 16.60 kcal/mol. The stabilization effect of Trp125 and Trp175 on chlorine atom in the TS is larger than that of the reactant complex by 15.67 kcal/mol so that, they make contribution to the stabilization of the TS. Moreover, the reaction shows the enzymatic action can be attributed to a combination of reactant-state destabilization and transition-state electrostatic stabilization. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011 [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00207608
- Volume :
- 112
- Issue :
- 3
- Database :
- Complementary Index
- Journal :
- International Journal of Quantum Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 69808281
- Full Text :
- https://doi.org/10.1002/qua.22509