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. 2019 Nov 1;2:401. doi: 10.1038/s42003-019-0648-3

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© The Author(s) 2019

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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Fig. 3 — In silico prediction of 4FPG-related KCNQ-activating glycine derivatives. a Chemical properties of 4FPG versus 2FPG: structure, electrostatic surface potentials (red, electron-dense; blue, electron-poor; green, neutral) and an overlay of the two, all calculated and plotted using Jmol. Arrows, native glycine carbonyl. b, c Chemical properties of 4FPG-related glycine derivatives, parameters as in (a). Arrows, non-native glycine carbonyls for N-(fluoroacetyl)glycine and N-(Chloroacetyl)glycine; native glycine carbonyl for 3FMSG. d Docking results showing predicted binding (red ovals) or lack thereof (black ovals) of the compounds in (a–c) to the GABA binding pocket in the KCNQ1/KCNQ3 structural model. Red side-chain, KCNQ3-W265. e Docking results showing predicted binding (red ovals) of three different conformational forms of 2FPG to the GABA binding pocket in the KCNQ1/KCNQ3 structural model. Red side-chain, KCNQ3-W265. f Docking results showing predicted binding (red oval) or lack thereof (black ovals) of three different conformational forms of 4FPG to the GABA binding pocket in the KCNQ1/KCNQ3 structural model. Red side-chain, KCNQ3-W265