title: Insights into protein-carbohydrate recognition: A novel binding mechanism for CBM family 43.
abstract: Despite 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.
authors.affiliation: Department of Biological Physical Chemistry, Institute of Physical Chemistry "Rocasolano", CSIC, Serrano 119, 28006, Madrid, Spain. Electronic address: mmompean@iqfr.csic.es.
authors.forename: Miguel
authors.initials: M
authors.lastname: Mompeán
authors.affiliation: Department of Biochemistry and Molecular Biology I, Faculty of Chemistry, Complutense University, 28040, Madrid, Spain.
authors.forename: Mayte
authors.initials: M
authors.lastname: Villalba
authors.affiliation: Department of Biological Physical Chemistry, Institute of Physical Chemistry "Rocasolano", CSIC, Serrano 119, 28006, Madrid, Spain.
authors.forename: Marta
authors.initials: M
authors.lastname: Bruix
authors.affiliation: Department of Biological Physical Chemistry, Institute of Physical Chemistry "Rocasolano", CSIC, Serrano 119, 28006, Madrid, Spain. Electronic address: hzamora@iqfr.csic.es.
authors.forename: Héctor
authors.initials: H
authors.lastname: Zamora-Carreras
mesh_terms: D000595:Amino Acid Sequence; D002241:Carbohydrates / Q000737:chemistry*; D005936:Glucans / Q000737:chemistry; D006860:Hydrogen Bonding; D062105:Molecular Docking Simulation; D011485:Protein Binding; D011956:Receptors, Cell Surface / Q000737:chemistry*
chemical_list: D002241:Carbohydrates; D005936:Glucans; D011956:Receptors, Cell Surface; C055213:saccharide-binding proteins; C008247:laminaran
keywords: Aromatic interactions; Carbohydrate-binding modules (CBMs); Hydrogen bonds; Protein-carbohydrate docking; Protein-carbohydrate interactions