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. 2017 Jul 14;7:5445. doi: 10.1038/s41598-017-05325-w

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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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Inhibitor Binding to NEK1 kinase domain (A) Binding of CDK2/CDK9 inhibitor 1 to NEK1. The inhibitor is shown in yellow, and the DFG motif of NEK1 is shown in red. (B) As A, with a molecular surface shown around the NEK1 ATP binding site residues above and below the bound inhibitor, illustrating the tight fit of the inhibitor between Phe135, Met80 and Tyr82. (C) As A, viewed from above the inhibitor with an experimental 2F_o-F_c electron density shown contoured around the inhibitor at σ = 1.0. (D,E) CDK2 (PDB ID 1PXO) and NEK1 structures bound to inhibitor 1 and viewed from the same angle, showing the difference in binding angle of 1. (F) The inhibitor 1 was identified by its thermal stabilisation (ΔTm) of NEK1 kinase domain.