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. 2017 Nov 23;7:16148. doi: 10.1038/s41598-017-16128-4

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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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Free energy (potential of mean force) profiles for the methylation reactions in the enzymes as a function of the reaction coordinate [R = r(C_M···S_δ) − r(C_M···N_ζ)]. (A) The free energy profile for methylation of lysine in SETD7: orange line with a free energy barrier of 18.8 kcal mol⁻¹ and the location of the transition state is at around 0.4. The free energy profile for methylation of ornithine in SETD7: blue line with a free energy barrier of 32 kcal mol⁻¹. (B) The free energy profile for methylation of lysine in GLP: orange line with a free energy barrier of 17.0 kcal mol⁻¹. The free energy profile for methylation of ornithine in GLP: blue line with a free energy barrier of 27.6 kcal mol⁻¹.