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. 2019 Apr 16;9:6180. doi: 10.1038/s41598-019-42618-8

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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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Hot spots and ligand binding sites predicted, respectively, by (a) FTMap and (b) FTSite for the mGluR5-mavoglurant structure (PDB: 4OO9) and by (c) FTMap and (d) FTSite for the mGluR5-HTL14242 structure (PDB: 5CGD). The allosteric ligand mavoglurant is represented by green sticks. The FTMap hot spots are shown as lines, 1(11) in yellow and 4(6) in green. The second ranked site, predicted by FTSite, is shown as green mesh. The allosteric ligand HTL14242 is represented by green sticks. HOH4115 is represented by a blue sphere. The FTMap hot spots, shown as lines, are colored as follows: 3(8) in white and 7(5) in teal. The third ranked FTSite site is shown as purple mesh.