Saturation transfer difference NMR and computational modeling of a sialoadhesin-sialyl lactose complex

Anirban Bhunia, V. Jayalakshmi, Andrew J. Benie, Oliver Schuster, Sørge Kelm, N. Rama Krishna, Thomas Peters*

*Corresponding author for this work
32 Citations (Scopus)


The siglecs are a family of I-type lectins binding to sialic acids on the cell surface. Sialoadhesin (siglec-1) is expressed at much higher levels in inflammatory macrophages and specifically binds to α-2,3-sialylated N-acetyl lactosamine residues of glycan chains. The terminal disaccharide α-D-Neu5Ac-(2→3)-β-D-Gal is thought to be the main epitope recognized by sialoadhesin. To understand the basis of this biological recognition reaction we combined NMR experiments with a molecular modeling study. We employed saturation transfer difference (STD) NMR experiments to characterize the binding epitope of α-2,3-sialylated lactose, α-D-Neu5Ac-(2→3)-β-D-Gal-(1→4)-D-Glc 1 to sialoadhesin at atomic resolution. The experimental results were compared to a computational docking model and to X-ray data of a complex of sialyl lactose and sialoadhesin. The data reveal that sialoadhesin mainly recognizes the N-acetyl neuraminic acid and a small part of the galactose moiety of 1. The crystal structure of a complex of sialoadhesin with sialyl lactose 1 was used as a basis for a modeling study using the FlexiDock algorithm. The model generated was very similar to the original crystal structure. Therefore, the X-ray data were used to predict theoretical STD values utilizing the CORCEMA-STD protocol. The good agreement between experimental and theoretical STD values indicates that a combined modeling/STD NMR approach yields a reliable structural model for the complex of sialoadhesin with α-D-Neu5Ac-(2→3)-β-D-Gal-(1→4) -D-Glc 1 in aqueous solution.

Original languageEnglish
JournalCarbohydrate Research
Issue number2
Pages (from-to)259-267
Number of pages9
Publication statusPublished - 22.01.2004

Research Areas and Centers

  • Academic Focus: Center for Infection and Inflammation Research (ZIEL)


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