Catalytic itinerary in 1,3-1,4-β-glucanase unraveled by QM/MM metadynamics. Charge is not yet fully developed at the oxocarbenium ion-like transition state.

@article{Biarns2011CatalyticII,
  title={Catalytic itinerary in 1,3-1,4-β-glucanase unraveled by QM/MM metadynamics. Charge is not yet fully developed at the oxocarbenium ion-like transition state.},
  author={Xevi Biarn{\'e}s and Albert Ard{\`e}vol and Javier Iglesias-Fern{\'a}ndez and Antoni Planas and Carme Rovira},
  journal={Journal of the American Chemical Society},
  year={2011},
  volume={133 50},
  pages={20301-9}
}
Retaining glycoside hydrolases (GHs), key enzymes in the metabolism of polysaccharides and glycoconjugates and common biocatalysts used in chemoenzymatic oligosaccharide synthesis, operate via a double-displacement mechanism with the formation of a glycosyl-enzyme intermediate. However, the degree of oxocarbenium ion character of the reaction transition state and the precise conformational itinerary of the substrate during the reaction, pivotal in the design of efficient inhibitors, remain… CONTINUE READING
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