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. 2017 Jul 11;7:5093. doi: 10.1038/s41598-017-04108-7

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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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The predicted mode of IMB-YH-8 binding to PknB. (a) Superimposition of the predicted binding mode of mitoxantrone (in stick, carbon in orange) in the context of the crystal structure (in stick, carbon in grey). (b) The detailed interactions between IMB-YH-8 and PknB. (c) The alignment between the binding mode of IMB-YH-8 (in stick, carbon in orange) and MIX (in stick, carbon in grey). The receptor: hydrogen bond is indicated by the blue line with arrow.