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Title

Insights into protein-carbohydrate recognition: A novel binding mechanism for CBM family 43

AuthorsMompeán, M.; Villalba, M.; Bruix, M. ; Zamora-Carreras, H.
Issue Date2017
CitationJournal of Molecular Graphics and Modelling 73: 152- 156 (2017)
AbstractDespite the growing number of carbohydrate-binding modules (CBMs) that are being uncovered, information on the structural determinants for the sugar-binding regions at atomic resolution is scarce. It is widely accepted that aromatic and H-bonding interactions govern these processes, and reported simulations and theoretical calculations are valuable tools to quantify and understand these interactions. We present here a computational model derived from experimental data that provide a unique atomistic picture of an uncharacterized binding mode of laminarin to the CBM family 43. The present study, which is among the first describing an isolated CBM with the bound carbohydrate, is complemented with quantum mechanical calculations. This allows us to attribute certain experimental observations (binding affinities) to key interactions (H-bonds and aromatic stacking), on the basis of NMR-driven docking structure.
URIhttp://hdl.handle.net/10261/162590
Identifiersdoi: 10.1016/j.jmgm.2017.02.007
issn: 1873-4243
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