caa a22 4500 477135773 CHVBK 20180405111717.0 cr unu---uuuuu 170330e19970701xx s 000 0 eng 10.1023/A:1018395627017 doi (NATIONALLICENCE)springer-10.1023/A:1018395627017 Solution conformation and dynamics of a tetrasaccharide related to the LewisX antigen deduced by NMR relaxation measurements [Elektronische Daten] [Ana Poveda, Juan Asensio, Manuel Martín-Pastor, and Jiménez-Barbero] 1H-NMR cross-relaxation rates and nonselectivelongitudinal relaxation times have been obtained at two magnetic fields (7.0and 11.8 T) and at a variety of temperatures for the branchedtetrasaccharide methyl3-O-α-N-acetyl-galactosaminyl-β-galactopyranosyl-(1→4)[3-O-α-fucosyl]-glucopyranoside (1), an inhibitor of astrocyte growth. Inaddition, 13C-NMR relaxation data have also been recorded atboth fields. The 1H-NMR relaxation data have been interpretedusing different motional models to obtain proton-proton correlationtimes. The results indicate that the GalNAc and Fuc rings display moreextensive local motion than the two inner Glc and Gal moieties, since thosepresent significantly shorter local correlation times. The13C-NMR relaxation parameters have been interpreted in termsof the Lipari-Szabo model-free approach. Thus, order parameters andinternal motion correlation times have been deduced. As obtained for the1H-NMR relaxation data, the two outer residues possess smallerorder parameters than the two inner rings. Internal correlation times are inthe order of 100 ps. The hydroxymethyl groups have also different behaviour,with the exocyclic carbon on the glucopyranoside unit showing the highestS2. Molecular dynamics simulations using a solvated systemhave also been performed and internal motion correlation functions have beendeduced from these calculations. Order parameters and interproton distanceshave been compared to those inferred from the NMR measurements. The obtainedresults are in fair agreement with the experimental data. Kluwer Academic Publishers, 1997 Relaxation nationallicence Dynamics nationallicence Oligosaccharide nationallicence Model-free approach nationallicence Internal motion nationallicence Poveda Ana Servicio Interdepartamental de Investigación, Universidad Autónoma de Madrid, Cantoblanco, E-28049, Madrid, Spain aut Asensio Juan Grupo de Carbohidratos, Instituto de Química Orgánica, CSIC, Juan de la Cierva 3, E-28006, Madrid, Spain aut Martín-Pastor Manuel Grupo de Carbohidratos, Instituto de Química Orgánica, CSIC, Juan de la Cierva 3, E-28006, Madrid, Spain aut Jiménez-Barbero and Grupo de Carbohidratos, Instituto de Química Orgánica, CSIC, Juan de la Cierva 3, E-28006, Madrid, Spain aut Journal of Biomolecular NMR Kluwer Academic Publishers 10/1(1997-07-01), 29-43 0925-2738 10:1<29 1997 10 10858 https://doi.org/10.1023/A:1018395627017 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1023/A:1018395627017 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Poveda Ana Servicio Interdepartamental de Investigación, Universidad Autónoma de Madrid, Cantoblanco, E-28049, Madrid, Spain aut NATIONALLICENCE 700 1- Asensio Juan Grupo de Carbohidratos, Instituto de Química Orgánica, CSIC, Juan de la Cierva 3, E-28006, Madrid, Spain aut NATIONALLICENCE 700 1- Martín-Pastor Manuel Grupo de Carbohidratos, Instituto de Química Orgánica, CSIC, Juan de la Cierva 3, E-28006, Madrid, Spain aut NATIONALLICENCE 700 1- Jiménez-Barbero and Grupo de Carbohidratos, Instituto de Química Orgánica, CSIC, Juan de la Cierva 3, E-28006, Madrid, Spain aut NATIONALLICENCE 773 0- Journal of Biomolecular NMR Kluwer Academic Publishers 10/1(1997-07-01), 29-43 0925-2738 10:1<29 1997 10 10858 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer