title: A dynamic perspective on the molecular recognition of chitooligosaccharide ligands by hevein domains.
abstract: The complexes between hevein and different chitin oligomers, from the di- to the penta-saccharide, are studied through all atom molecular-dynamics simulations. The results for the smaller oligosaccharide complexes show that the carbohydrate is able to move on the surface of the relatively flat binding-pocket of hevein, therefore occupying different binding subpockets. The pentasaccharide spans all possible intermolecular interactions with the receptor in a simultaneous manner. Statistical analysis methods were also applied in order to define the principal overall motions in the complexes. The oligosaccharide binding can be considered to be defined by a subtle balance between enthalpic and entropic effects, providing the possibility of the existence of multiple binding conformations. This structural and dynamical view parallels the results based on NOE NMR data for the three disaccharide, trisaccharide, and pentasaccharide complexes.
authors.affiliation: Istituto di Chimica del Riconoscimento Molecolare, CNR via Mario Bianco, 9, 20131 Milano, Italy. g.colombo@icrm.cnr.it
authors.forename: Giorgio
authors.initials: G
authors.lastname: Colombo
authors.forename: Massimiliano
authors.initials: M
authors.lastname: Meli
authors.forename: Javier
authors.initials: J
authors.lastname: Cañada
authors.forename: Juan Luis
authors.initials: JL
authors.lastname: Asensio
authors.forename: Jesus
authors.initials: J
authors.lastname: Jimenez-Barbero
mesh_terms: D023181:Antimicrobial Cationic Peptides / Q000737:chemistry*; D002236:Carbohydrate Conformation; D002686:Chitin / Q000737:chemistry*; D003198:Computer Simulation; D008024:Ligands; D008958:Models, Molecular; D019906:Nuclear Magnetic Resonance, Biomolecular; D009844:Oligosaccharides / Q000737:chemistry*; D037121:Plant Lectins / Q000737:chemistry*; D017434:Protein Structure, Tertiary; D012984:Software
chemical_list: D023181:Antimicrobial Cationic Peptides; D008024:Ligands; D009844:Oligosaccharides; D037121:Plant Lectins; C045875:hevein; D002686:Chitin