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dc.contributor.authorNieto, Lidia-
dc.contributor.authorCanales, Ángeles-
dc.contributor.authorGiménez-Gallego, Guillermo-
dc.contributor.authorNieto, Pedro M.-
dc.contributor.authorJiménez-Barbero, Jesús-
dc.identifier.citationChemistry - A European Journal 17(40):11204-11209(2011)es_ES
dc.description6 páginas, 4 figuras, 2 tablas -- PAGS nros. 11204-11209es_ES
dc.description.abstractThe interaction of the synthetic pentasaccharide AGA*IAM (GlcNS,6S-GlcA-GlcNS,3S,6S-IdoA2S-GlcNS,6S-Me) with the extracellular Ig2 domain of the fibroblast growth factor receptor (FGFR2) has been studied by NMR and computational methods. Analysis of the heparin pentasaccharide in the free state and in the complex indicates the existence of a conformational selection process. Although an equilibrium exists between the 1C4 and 2S0 conformers (ratio 60:40) of the 2-O-sulfo-α-L-iduronate ring (IdoA2S) in the free state, FGFR2 selects only the unique twisted-boat 2S0 conformation of this IdoA2S residue. In addition, the protein residues involved in the binding with AGA*IAM have also been characterized. The NMR results obtained, from both the ligand and protein perspective, were employed to model the bound conformation of the pentasaccharide by a combined docking and molecular dynamic simulation approaches_ES
dc.description.sponsorshipWe thank the MICINN for funding (grant CTQ2009-08536) and for an FPI fellowship to L.N. A.C. thanks the MICINN for a Ramón y Cajal contract. We also thank CESGA for providing computing facilities and Dr. I. S. Fernández and P. López-Navajas for initial studies on the FGFR2-Ig2 constructes_ES
dc.subjectconformation analysises_ES
dc.subjectmolecular recognitiones_ES
dc.subjectNMR spectroscopyes_ES
dc.subjectmolecular dynamicses_ES
dc.subjectprotein–carbohydrate interactionses_ES
dc.titleConformational Selection of the AGA*IA(M) Heparin Pentasaccharide when Bound to the Fibroblast Growth Factor Receptores_ES
dc.description.peerreviewedPeer reviewedes_ES
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