A dynamic perspective on the molecular recognition of chitooligosaccharide ligands by hevein domains.
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.
Colombo
Giorgio
G
Istituto di Chimica del Riconoscimento Molecolare, CNR via Mario Bianco, 9, 20131 Milano, Italy. g.colombo@icrm.cnr.it
Meli
Massimiliano
M
Cañada
Javier
J
Asensio
Juan Luis
JL
Jimenez-Barbero
Jesus
J
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
D023181:Antimicrobial Cationic Peptides; D008024:Ligands; D009844:Oligosaccharides; D037121:Plant Lectins; C045875:hevein; D002686:Chitin