Non-enzymatic and enzymatic hydrolysis of alkyl halides: A haloalkane dehalogenation enzyme evolved to stabilize the gas-phase transition state of an S(N)2 displacement reaction

The semiempirical PM3 method, calibrated against ab initio HF/6–31+G(d) theory, has been used to elucidate the reaction of 1,2-dichloroethane (DCE) with the carboxylate of Asp-124 at the active site of haloalkane dehalogenase of Xanthobacter autothropicus. Asp-124 and 13 other amino acid side chains...

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Bibliographic Details
Main Authors: Lightstone, Felice C., Zheng, Ya-Jun, Maulitz, Andreas H., Bruice, Thomas C.
Format: Artigo
Language:Inglês
Published: The National Academy of Sciences of the USA 1997
Subjects:
Biological Sciences
Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC22940/
https://ncbi.nlm.nih.gov/pubmed/9237991
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