Sugar-binding sites on the surface of the carbohydrate-binding module of CBH I from Trichoderma reesei

Letizia Tavagnacco, Philip E. Mason, Udo Schnupf, Felicia Pitici, Linghao Zhong, Michael E. Himmel, Michael Crowley, Attilio Cesàro, John W. Brady

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Abstract

Molecular dynamics simulations were carried out for a system consisting of the carbohydrate-binding module (CBM) of the cellulase CBH I from Trichoderma reesei (Hypocrea jecorina) in a concentrated solution of β-d-glucopyranose, to determine whether there is any tendency for the sugar molecules to bind to the CBM. In spite of the general tendency of glucose to behave as an osmolyte, a marked tendency for the sugar molecules to bind to the protein was observed. However, the glucose molecules tended to bind only to specific sites on the protein. As expected, the hydrophobic face of the sugar molecules, comprising the axial H1, H3, and H5 aliphatic protons, tended to adhere to the flat faces of the three tyrosine side chains on the planar binding surface of the CBM. However, a significant tendency to bind to a groove-like feature on the upper surface of the CBM was also observed. These results would not be inconsistent with a model of the mechanism for this globular domain in which the cellodextrin chain being removed from the surface of crystalline cellulose passes over the upper surface of the CBM, presumably then available for hydrolysis in the active site tunnel of this processive cellulase.

Original languageEnglish (US)
Pages (from-to)839-846
Number of pages8
JournalCarbohydrate Research
Volume346
Issue number6
DOIs
StatePublished - May 1 2011

All Science Journal Classification (ASJC) codes

  • Analytical Chemistry
  • Biochemistry
  • Organic Chemistry

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    Tavagnacco, L., Mason, P. E., Schnupf, U., Pitici, F., Zhong, L., Himmel, M. E., Crowley, M., Cesàro, A., & Brady, J. W. (2011). Sugar-binding sites on the surface of the carbohydrate-binding module of CBH I from Trichoderma reesei. Carbohydrate Research, 346(6), 839-846. https://doi.org/10.1016/j.carres.2011.01.019