1zwu
From Proteopedia
|
30 NMR structures of AcAMP2-like peptide with non natural beta-(2-naphthyl)-alanine residue.
Overview
The specific interaction of a variety of modified hevein domains to, chitooligosaccharides has been studied by NMR spectroscopy in order to, assess the importance of aromatic-carbohydrate interactions for the, molecular recognition of neutral sugars. These mutant AcAMP2-like, peptides, which have 4-fluoro-phenylalanine, tryptophan, or, 2-naphthylalanine at the key interacting positions, have been prepared by, solid-phase synthesis. Their three-dimensional structures, when bound to, the chitin-derived trisaccharide, have been deduced by NMR spectroscopy., By using DYANA and restrained molecular dynamics simulations with the, AMBER 5.0 force field, the three-dimensional structures of the, protein-sugar complexes have been obtained. The thermodynamic analysis of, the interactions that occur upon complex formation have also been carried, out. Regarding binding affinity, the obtained data have permitted the, deduction that the larger the aromatic group, the higher the association, constant and the binding enthalpy. In all cases, entropy opposes binding., In contrast, deactivation of the aromatic rings by attaching fluorine, atoms decreases the binding affinity, with a concomitant decrease in, enthalpy. The role of the chemical nature of the aromatic ring for, establishing sugar contacts has been thus evaluated.
About this Structure
1ZWU is a Single protein structure of sequence from [1]. Full crystallographic information is available from OCA.
Reference
On the importance of carbohydrate-aromatic interactions for the molecular recognition of oligosaccharides by proteins: NMR studies of the structure and binding affinity of AcAMP2-like peptides with non-natural naphthyl and fluoroaromatic residues., Chavez MI, Andreu C, Vidal P, Aboitiz N, Freire F, Groves P, Asensio JL, Asensio G, Muraki M, Canada FJ, Jimenez-Barbero J, Chemistry. 2005 Nov 18;11(23):7060-74. PMID:16220560
Page seeded by OCA on Wed Nov 21 07:42:38 2007
