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. 2017 Oct 31;7:14428. doi: 10.1038/s41598-017-14560-0

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© The Author(s) 2017

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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Schematic representation of conserved hydrogen bonds and hydrophobic contacts observed in the (R)-diastereomer- (a) and (S)-diastereomer-ST6Gal I complex (b) simulations. The consistent components of each inhibitor are shown as chemical structures. The orange box represents the different linkers. Interacting human ST6Gal I residues are represented as circles which are colour coded based on interaction type as follows: Red = hydrogen bond donor; Green = hydrogen bond acceptor; Blue = water bridged hydrogen bond; Grey = hydrophobic contact; Pink = hydrogen bond and hydrophobic contact. Dashed lines indicate hydrophobic contacts and dotted lines represent the hydrogen bonds shown in Supplementary Tables S4–S15.