Substrate Distortion in the Michaelis Complex of Bacillus 1,3–1,4-β-Glucanase

  title={Substrate Distortion in the Michaelis Complex of Bacillus 1,3–1,4-β-Glucanase},
  author={Xevi Biarn{\'e}s and J. Nieto and A. Planas and C. Rovira},
  journal={Journal of Biological Chemistry},
  pages={1432 - 1441}
The structure and dynamics of the enzyme-substrate complex of Bacillus 1,3–1,4-β-glucanase, one of the most active glycoside hydrolases, is investigated by means of Car-Parrinello molecular dynamics simulations (CPMD) combined with force field molecular dynamics (QM/MM CPMD). It is found that the substrate sugar ring located at the –1 subsite adopts a distorted 1S3 skew-boat conformation upon binding to the enzyme. With respect to the undistorted 4C1 chair conformation, the 1S3 skew-boat… Expand
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