Computational Investigation of Glycosylation Effects on a Family 1 Carbohydrate-Binding Module

Taylor, Courtney B.; Talib, M. Faiz; McCabe, Clare; Bu, Lintao; Adney, William S.; Himmel, Michael E.; Crowley, Michael F.; Beckham, Gregg T.

doi:10.1074/jbc.M111.270389

Title: Computational Investigation of Glycosylation Effects on a Family 1 Carbohydrate-Binding Module

Journal Article · Fri Jan 27 00:00:00 EST 2012 · Journal of Biological Chemistry

DOI:https://doi.org/10.1074/jbc.M111.270389· OSTI ID:1047941

Taylor, Courtney B.; Talib, M. Faiz; McCabe, Clare; Bu, Lintao; Adney, William S.; Himmel, Michael E.; Crowley, Michael F.; Beckham, Gregg T.

Carbohydrate-binding modules (CBMs) are ubiquitous components of glycoside hydrolases, which degrade polysaccharides in nature. CBMs target specific polysaccharides, and CBM binding affinity to cellulose is known to be proportional to cellulase activity, such that increasing binding affinity is an important component of performance improvement. To ascertain the impact of protein and glycan engineering on CBM binding, we use molecular simulation to quantify cellulose binding of a natively glycosylated Family 1 CBM. To validate our approach, we first examine aromatic-carbohydrate interactions on binding, and our predictions are consistent with previous experiments, showing that a tyrosine to tryptophan mutation yields a 2-fold improvement in binding affinity. We then demonstrate that enhanced binding of 3-6-fold over a nonglycosylated CBM is achieved by the addition of a single, native mannose or a mannose dimer, respectively, which has not been considered previously. Furthermore, we show that the addition of a single, artificial glycan on the anterior of the CBM, with the native, posterior glycans also present, can have a dramatic impact on binding affinity in our model, increasing it up to 140-fold relative to the nonglycosylated CBM. These results suggest new directions in protein engineering, in that modifying glycosylation patterns via heterologous expression, manipulation of culture conditions, or introduction of artificial glycosylation sites, can alter CBM binding affinity to carbohydrates and may thus be a general strategy to enhance cellulase performance. Our results also suggest that CBM binding studies should consider the effects of glycosylation on binding and function.

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Research Organization:: National Renewable Energy Lab. (NREL), Golden, CO (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Sustainable Transportation Office. Bioenergy Technologies Office; National Science Foundation (NSF); National Energy Research Scientific Computing Center

DOE Contract Number:: AC36-08GO28308

OSTI ID:: 1047941

Report Number(s):: NREL/JA-5100-53752; JBCHA3; TRN: US201216%%570

Journal Information:: Journal of Biological Chemistry, Vol. 287, Issue 5; ISSN 0021-9258

Country of Publication:: United States

Language:: English

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09 BIOMASS FUELS
37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
59 BASIC BIOLOGICAL SCIENCES
AFFINITY
BIOMASS
CARBOHYDRATES
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CELLULOSE
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GLYCOPROTEINS
GLYCOSIDES
HYDROLASES
MANNOSE
MUTATIONS
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PROTEIN ENGINEERING
PROTEINS
TARGETS
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TRICHODERMA VIRIDE
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glycosylation simulations
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Title: Computational Investigation of Glycosylation Effects on a Family 1 Carbohydrate-Binding Module

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