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. 2023 Jun 13;14:3496. doi: 10.1038/s41467-023-39119-8

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© The Author(s) 2023

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

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Fig. 4 — a STD-based epitope mapping for 3′SL, 6′SL and STn-Ser in the presence of Siglec-15. The relative STD response is coded according to the legend. b Representative frames derived from 0.5 µs molecular dynamics (MD) simulations of 3′SL (left), 6’SL (middle) and STn-Ser (right) (sticks, purple for Neu5Ac, yellow for GalNAc and Gal, blue for Glc, and gray for serine) in complex with Siglec-15 V-set domain (cartoon and sticks, light cyan). The residues of the protein involved in interactions with the ligands are identified and represented in sticks. Besides the essential salt bridge between Neu5Ac carboxylate group and R143 guanidinium group, four hydrogen bonds are maintained throughout the simulation: OH9-Neu5Ac with CO-E155; O9-Neu5Ac with OH-Y87; OH4-Neu5Ac with CO-V150; and NHAc-Neu5Ac with CO-R153. In addition, CH–π interactions are established between C9-Neu5Ac and Y154; NHAc-Neu5Ac and W44. Source data are provided as a Source Data file.