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. 2018 Nov 28;8:17439. doi: 10.1038/s41598-018-35701-z

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© The Author(s) 2018

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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Molecular docking for DHQS and IMB-T130. (a) Overview of the active pocket of DHQS bound to IMB-T130. IMB-T130 is represented by a stick model (grey, carbon atoms; blue, nitrogen atoms; red, oxygen atoms; yellow, sulfur atoms; green, chlorine atoms). Red sticks represent the amino acid residues interacting with IMB-T130. (b) A carbonyl oxygen atom forms a conventional hydrogen bond with Asn154 and Lys323 (green line). A carbon-hydrogen bond formed between the carbonyl group of Asn246 and pyridine (grey line). Thiazole and pyridine formed different hydrophobic interactions with Lys144, Asn246, and His249 (purple and orange lines).