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Issue 12, 2018
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On the distinct binding modes of expansin and carbohydrate-binding module proteins on crystalline and nanofibrous cellulose: implications for cellulose degradation by designer cellulosomes

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Abstract

Transformation of cellulose into monosaccharides can be achieved by hydrolysis of the cellulose chains, carried out by a special group of enzymes known as cellulases. The enzymatic mechanism of cellulases is well described, but the role of non-enzymatic components of the cellulose-degradation machinery is still poorly understood, and difficult to measure using experiments alone. In this study, we use a comprehensive set of atomistic molecular dynamics simulations to probe the molecular details of binding of the family-3a carbohydrate-binding module (CBM3a) and the bacterial expansin protein (EXLX1) to a range of cellulose substrates. Our results suggest that CBM3a behaves in a similar way on both crystalline and amorphous cellulose, whereas binding of the dual-domain expansin protein depends on the substrate crystallinity, and we relate our computed binding modes to the experimentally measured features of CBM and expansin action on cellulose.

Graphical abstract: On the distinct binding modes of expansin and carbohydrate-binding module proteins on crystalline and nanofibrous cellulose: implications for cellulose degradation by designer cellulosomes

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Publication details

The article was received on 17 Nov 2017, accepted on 04 Mar 2018 and first published on 06 Mar 2018


Article type: Paper
DOI: 10.1039/C7CP07764E
Citation: Phys. Chem. Chem. Phys., 2018,20, 8278-8293
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    On the distinct binding modes of expansin and carbohydrate-binding module proteins on crystalline and nanofibrous cellulose: implications for cellulose degradation by designer cellulosomes

    A. Orłowski, L. Artzi, P. Cazade, M. Gunnoo, E. A. Bayer and D. Thompson, Phys. Chem. Chem. Phys., 2018, 20, 8278
    DOI: 10.1039/C7CP07764E

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