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. 2021 Apr 21;9:664097. doi: 10.3389/fchem.2021.664097

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Copyright © 2021 Quintana, Delgado, Núñez-Franco, Cañada, Jiménez-Osés, Jiménez-Barbero and Ardá.

This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

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Protein backbone CSP analysis for the interaction of Gal-4N with A and B type-6 tetrasaccharide antigens. (A) Molecular model (MD simulation) for the complex of Gal-4N with A type-6 antigen. The residues that significantly differ in their chemical shift perturbation upon binding to group A or B antigens are highlighted in orange, as well as F47 (unknown resonance assignment). Left: zoom at the S2–S3 region showing residues F46, V138, D139, and G140. (B) Superimposition of the ¹H-¹⁵N HSQC spectra of Gal-4N in the presence of A type-6 (blue) and B type-6 antigens (red). (C) Expansion of the ¹H-¹⁵N HSQC spectra at residues V138, D139, and G140: in green, Gal-4N apo; in blue, Gal-4N/A type-6 (12 eq.); and in red Gal-4N/B type-6 (10 eq.).