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. 2019 Sep 20;10:972. doi: 10.3389/fphar.2019.00972

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Copyright © 2019 Shim, Brown, Singh, Singh, Fettinger, Yarov-Yarovoy and Wulff

This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

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Design scheme of K_Ca2.2 selective activators and Rosetta models of the top 10 binding poses with the lowest energy of template compounds in the interface between CaM (pink) and the CaM-BD (light green) of K_Ca3.1 and K_Ca2.2. The docking model of SKA-74 (A) and SKA-76 (B) showed that the ten lowest binding energy scored models exhibit good structural convergence in K_Ca2.2 but not in K_Ca3.1 suggesting selectivity for K_Ca2.2 over K_Ca3.1.