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The Mechanism of Cellulose Hydrolysis by a Two-Step, Retaining Cellobiohydrolase Elucidated by Structural and Transition Path Sampling Studies
Open accessAbstract
Glycoside hydrolases (GHs) cleave glycosidic linkages in carbohydrates, typically via inverting or retaining mechanisms, the latter of which proceeds via a two-step mechanism that includes formation of a glycosyl-enzyme intermediate. We present two new structures of the catalytic domain of Hypocrea jecorina GH Family 7 cellobiohydrolase Cel7A, namely a Michaelis complex with a full cellononaose ligand and a glycosyl-enzyme intermediate, that reveal details of the 'static' reaction coordinate. We also employ transition path sampling to determine the 'dynamic' reaction coordinate for the catalytic cycle. The glycosylation reaction coordinate contains components of forming and breaking bonds and a conformational change in the nucleophile. Deglycosylation proceeds via a product-assisted mechanism wherein the glycosylation product, cellobiose, positions a water molecule for nucleophilic attack on the anomeric carbon of the glycosyl-enzyme intermediate. In concert with previous structures, the present results reveal the complete hydrolytic reaction coordinate for this naturally and industrially important enzyme family.
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Reaction-rate theory: fifty years after Kramers
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T RANSITION P ATH S AMPLING : Throwing Ropes Over Rough Mountain Passes, in the Dark
Bolhuis, P. G., Chandler, D., Dellago, C., & Geissler, P. L. (2002) · Annual Review of Physical Chemistry · doi:10.1146/annurev.physchem.53.082301.113146 · Cited by 1,972
Deconstruction of Lignocellulosic Biomass to Fuels and Chemicals
Chundawat, S. P. S., Beckham, G. T., Himmel, M. E., & Dale, B. E. (2011) · Annual Review of Chemical and Biomolecular Engineering · doi:10.1146/annurev-chembioeng-061010-114205 · Cited by 1,017
Self-citationAutomatic Method for Identifying Reaction Coordinates in Complex Systems
Ma, A., & Dinner, A. R. (2005) · The Journal of Physical Chemistry B · doi:10.1021/jp045546c · Cited by 400
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Self-citationPayne, C. M., Knott, B. C., Mayes, H. B., Hansson, H., Himmel, M. E., Sandgren, M., Ståhlberg, J., & Beckham, G. T. (2015) · Chemical Reviews · doi:10.1021/cr500351c · Cited by 855
Self-citationLignocellulose degradation mechanisms across the Tree of Life
Cragg, S. M., Beckham, G. T., Bruce, N. C., Bugg, T. D., Distel, D. L., Dupree, P., Etxabe, A. G., Goodell, B. S., Jellison, J., McGeehan, J. E., et al. (2015) · Current Opinion in Chemical Biology · doi:10.1016/j.cbpa.2015.10.018 · Cited by 667
Self-citationOptimizing reaction coordinate by flux maximization in the transition path ensemble
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Metadata
- Authors
- Knott, B. C., Haddad Momeni, M., Crowley, M. F., Mackenzie, L. F., Götz, A. W., Sandgren, M., Withers, S. G., Ståhlberg, J., & Beckham, G. T.
- Venue
- Journal of the American Chemical Society
- Publisher
- American Chemical Society (ACS)
- Published
- 2013-12-16
- Volume
- 136
- Issue
- 1
- Pages
- 321-329
- ISSN
- 0002-7863 (ISSN-L)
- 1520-5126
- OpenAlex
- W2011992471
- Cited by
- 191
- References
- 4
- FWCI
- 8.44
- Type
- journal article
- Language
- en
- Open access
- hybrid
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- Knott, B. C., Haddad Momeni, M., Crowley, M. F., Mackenzie, L. F., Götz, A. W., Sandgren, M., Withers, S. G., Ståhlberg, J., & Beckham, G. T. (2014). The Mechanism of Cellulose Hydrolysis by a Two-Step, Retaining Cellobiohydrolase Elucidated by Structural and Transition Path Sampling Studies. Journal of the American Chemical Society. https://doi.org/10.1021/ja410291u
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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