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. 2017 Dec 7;7:17139. doi: 10.1038/s41598-017-17419-6

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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 wild type PA_N high affinity bound conformations of inhibitors from high-resolution co-crystal structures. (A) The PA_N inhibitor co-crystal structures of 7b (left panel, which shows the cis (44%) and trans (56%) bound conformations) and 7a (right panel, which shows the trans bound conformation). (B) The bound conformation of 8f (left panel) in the PA_N active site and the bound conformation of 8e (right panel) in the wild type PA_N construct showing potential hydrogen-bond interactions with crystallographic water molecules, active-site side chains, and a main chain interaction. Both structures feature H-bond donation from Lys34 to the pyrrolidine amide carbonyl (3.4 Å and 3.3 Å, respectively), and numerous interactions near the two-metal site, which are common to all DHPC inhibitors. In 8e, note the main chain (Leu106) H-bond (3.1 Å) to one sulfone oxygen and the H-bond (3.0 Å) donation from Tyr24 the other sulfone oxygen. Mn²⁺⁺ ions are shown as violet spheres and Mg²⁺⁺ as green spheres. See Supporting Figure S1b for electron density maps for examples of these and other relevant structures.