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. 2017 Mar 30;7:45627. doi: 10.1038/srep45627

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Copyright © 2017, The Author(s)

This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/

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Binding positions obtained in 256 LGA runs, with respect of clusterization for compounds with amantadine (A) and memantine (B) fragments. Transparent surface shows a part of the BChE gorge engulfing these fragments. Catalytic triad of BChE Ser198•His438•Glu325 is shown in foreground; the residues of the PAS Asp70 and Tyr332 are also shown at the top.