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01.04.2014 | Original Paper

Simulation analysis of the cellulase Cel7A carbohydrate binding module on the surface of the cellulose Iβ

verfasst von: Emal M. Alekozai, Pavan K. GhattyVenkataKrishna, Edward C. Uberbacher, Michael F. Crowley, Jeremy C. Smith, Xiaolin Cheng

Erschienen in: Cellulose | Ausgabe 2/2014

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Abstract

The Family 7 cellobiohydrolase (Cel7A) from Trichoderma reesei consists of a carbohydrate-binding module (CBM) joined by a linker to a catalytic domain. Cellulose hydrolysis is limited by the accessibility of Cel7A to crystalline substrates, which is perceived to be primarily mediated by the CBM. Here, the binding of CBM to the cellulose Iβ fiber is characterized by combined Brownian dynamics (BD) and molecular dynamics (MD) simulations. The results confirm that CBM prefers to dock to the hydrophobic than to the hydrophilic fiber faces. Both electrostatic (ES) and van der Waals (VDW) interactions are required for achieving the observed binding preference. The VDW interactions play a more important role in stabilizing the CBM-fiber binding, whereas the ES interactions contribute through the formation of a number of hydrogen bonds between the CBM and the fiber. At long distances, an ES steering effect is also observed that tends to align the CBM in an antiparallel manner relative to the fiber axis. Furthermore, the MD results reveal hindered diffusion of the CBM on all fiber surfaces. The binding of the CBM to the hydrophobic surfaces is found to involve partial dewetting at the CBM-fiber interface coupled with local structural arrangements of the protein. The present simulation results complement and rationalize a large body of previous work and provide detailed insights into the mechanism of the CBM-cellulose fiber interactions.

Vorheriger Artikel Catalytic mechanism and origin of high activity of cellulase TmCel12A at high temperature: a quantum mechanical/molecular mechanical study

Nächster Artikel Influence of ionic-liquid incubation temperature on changes in cellulose structure, biomass composition, and enzymatic digestibility

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Titel: Simulation analysis of the cellulase Cel7A carbohydrate binding module on the surface of the cellulose Iβ
verfasst von: Emal M. Alekozai
Pavan K. GhattyVenkataKrishna
Edward C. Uberbacher
Michael F. Crowley
Jeremy C. Smith
Xiaolin Cheng
Publikationsdatum: 01.04.2014
Verlag: Springer Netherlands
Erschienen in: Cellulose / Ausgabe 2/2014
Print ISSN: 0969-0239
Elektronische ISSN: 1572-882X
DOI: https://doi.org/10.1007/s10570-013-0026-0

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