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. 2020 Dec 4;11:6204. doi: 10.1038/s41467-020-20044-z

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© The Author(s) 2020

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. 5 — a Crystal structure of AlfC_D200A with Fucα(1,6)GlcNAc. The gray mesh represents a composite omit map of electron density surrounding the ligand, contoured to 1.5 σ, and carved to 2.2 Å. An aromatic pocket that accommodates the GlcNAc +1 moiety is colored blue. b Superposition of Fucα(1,6)GlcNAc crystal structure over the closed state from molecular dynamic simulation (Fig. 3e) depicts a well-accommodated substrate. c–e Molecular docking of AlfC ligands (yellow) compared to crystal structures (magenta). Accuracy of docking shown by structural comparisons of c fucose; d 4NP-Fuc; e Fucα(1,6)GlcNAc. f–h Molecular docking results for inefficient substrates show +1 moiety outside the aromatic pocket, near the D242 loop. f Result for Fucα(1,2)Gal; g Fucα(1,3)GlcNAc; and h Fucα(1,4)GlcNAc.