PMID: 9546657Apr 18, 1998Paper

Conformer selection and differential restriction of ligand mobility by a plant lectin--conformational behaviour of Galbeta1-3GlcNAcbeta1-R, Galbeta1-3GalNAcbeta1-R and Galbeta1-2Galbeta1-R' in the free state and complexed with galactoside-specific mistletoe lectin as revealed by random-walk and conformational-clustering molecular-mechanics

European Journal of Biochemistry
M GilleronJ F Vliegenthart

Abstract

To study conformational parameters of ligands before and after complex formation with the galactoside-binding agglutinin of Viscum album L. (VAA) in solution, combined computer-assisted random walk molecular mechanics (RAMM) calculations extended by conformational clustering analysis (CCA), molecular dynamics (MD) simulations as well as two-dimensional rotating-frame nuclear Overhauser effect (ROE) and two-dimensional nuclear Overhauser effect (NOE) spectroscopy NMR experiments were employed. Derivatives of the naturally occurring disaccharides Galbeta1-3GlcNAcbeta1-R and Galbeta1-3GalNAcbeta1-R as well as of a synthetic high-affinity binding partner, i.e. the disaccharide Galbeta1-2Galbeta1-R', were chosen as ligands in this study. The disaccharides displayed inherent flexibility in the valley of the global minimum between phi/psi combinations of (40 degrees/60 degrees) and (40 degrees/-60 degrees). Calculations of the de-N-acetylated sugars revealed that presence of this group did not markedly influence the distribution of low-energy conformers in the phi, psi, epsilon plot. Occupation of side minima at phi/psi (180 degrees/0 degrees) or (0 degrees/180 degrees) is either unlikely or low according to the results of MD simulati...Continue Reading

Citations

Feb 19, 2004·Advanced Drug Delivery Reviews·Dirk NeumannOliver Kohlbacher
Sep 11, 2002·Journal of Molecular Biology·A Arockia JeyaprakashM Vijayan
Sep 12, 2002·Biochimica Et Biophysica Acta·Hans-Joachim GabiusHans-Christian Siebert
Sep 20, 2000·Journal of Molecular Graphics & Modelling·E R Caffarena, P M Bisch
Aug 24, 2010·Omics : a Journal of Integrative Biology·Garima GuptaSrinivasa-Gopalan Sampathkumar
Jul 25, 2007·Photochemistry and Photobiology·Feroz KhanM Islam Khan
Jun 3, 2004·Chembiochem : a European Journal of Chemical Biology·Hans-Joachim GabiusHarold Rüdiger
Aug 10, 2006·The Journal of Biological Chemistry·Helen AttrillDaan M F van Aalten
Jun 11, 2011·Organic & Biomolecular Chemistry·Sonsoles Martín-SantamaríaHans-Joachim Gabius
Mar 26, 1999·European Journal of Immunology·H HaasM Schlaak

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