Εξειδίκευση τύπου :	Ανακοίνωση σε συνέδριο
Τίτλος:	Exploration of conformational space of linear EAE antagonist [Arg(,)(91) Ala(96)] MBP87-99 and proposal of a putative bioactive conformation in DMSO-d(6).
Δημιουργός/Συγγραφέας:	Mantzourani, E. D. Tselios, T. V. Golic-Grdadolnik, S. Matsoukas, J. M. Brancale, A. Platts, J. A. [EL] Μαυρομούστακος, Θωμάς[EN] Mavromoustakos, Thomas
Επιμελητής έκδοσης:	Simos, T Maroulis, G
Εκδότης:	Vsp Bv-c/o Brill Academy Publ
Τόπος έκδοσης:	Leiden
Ημερομηνία:	2005
Γλώσσα:	Αγγλικά
ISBN:	ISBN: 90-6764-443-9
ISSN:	1573-4196
Περίληψη:	[Arg(91), Ala(96)] MBP87.99 is an altered peptide ligand (APL) of myelin basic protein (MBP), shown to actively inhibit experimental autoimmune encephatomyelitis (EAE) that is studied as a model of multiple sclerosis. The APL has been rationally designed by substituting two of the critical residues for recognition by the T-cell receptor. A conformational analysis of the APL has been sought, both experimentally and theoretically, in order to comprehend the stereoelectronic requirements for antagonistic activity and to propose a putative bioactive conformation based on spatial proximities of the native peptide in the crystal structure. Amino acid fragments of the peptide have been found to form elements of secondary structure, in accordance to the NMR data, representing the true flexibility of the peptide. All derived conformations were scanned for compliance with criteria for biological activity and a match was found. This proposed bioactive conformation complies with criteria for HLA-DR2b recognition, as primary and secondary anchors occupy the same region in space. On the contrary, amino acids that serve as TCR contacts are orientated differently. In this structure, interactions of the side chains which are largely populated in the conformational ensemble are present, accenting the combination of NMR and molecular dynamics as a valuable tool for the proposal of bioactive conformations.
Όνομα εκδήλωσης:	International Conference on Computational Methods in Sciences and Engineering (ICCMSE 2005)
Ημ/νία έναρξης εκδήλωσης :	2005-10-21
Ημ/νία λήξης εκδήλωσης :	2005-10-26
Τόπος εκδήλωσης:	Corinth, GREECE
Τίτλος πηγής δημοσίευσης:	Advances in Computational Methods in Sciences and Engineering 2005, Vols 4 A & 4 B
Τόμος/Κεφάλαιο:	4A-4B
Σελίδες:	398-401
Θεματική Κατηγορία:	[EL] Φυσική[EN] Physics [EL] Μηχανική (Γενικά). Πολιτική μηχανική (Γενικά)[EN] Engineering (General). Civil engineering (General) [EL] Μαθηματικά[EN] Mathematics
Λέξεις-Κλειδιά:	[Arg(91), Ala(96)] MBP87-99 NMR molecular dynamics bioactive conformation Engineering, Multidisciplinary Mathematics, Applied Physics, Multidisciplinary Physics, Mathematical
Αξιολόγηση από ομότιμους (peer reviewed):	Ναι
Κάτοχος πνευματικών δικαιωμάτων:	© VSP BV-C/O BRILL ACAD PUBL
ΙΒΦΧΒ: αρχειακή συλλογή:	Ινστιτούτο Οργανικής και Φαρμακευτικής Χημείας (ΙΟΦΧ) (έως 2012)
Εμφανίζεται στις συλλογές:	Ινστιτούτο Χημικής Βιολογίας - Επιστημονικό έργο