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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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Examples of some aryl linker bound conformations with wild type PA. (A) A depiction of the co-crystal structure showing two binding modes of 10e with comparable binding energies in the wild type PA_N; showing active-site side-chains Tyr111 on the left and Tyr24 on the right. (B) Top Panel: Overlay of the bound conformation of conformationally constrained phenethylamine analogs 10i (tan) and 10j (cyan). Bottom Panel: Overlay of 10j (cyan) with 10k (purple).