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. 2019 May 9;10:485. doi: 10.3389/fphar.2019.00485

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Copyright © 2019 Zhang, Deng, Jiang, Cai, Liu, Zhang, Tan, Huang, Jin, Liu and Liu.

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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Molecular simulations for the interaction of ATRA with AMPK. (A) Three dimensional crystal structure of ATRA in complex with AMPK (PDB ID: 4QFR). ATRA are shown in green, and the hydrogen bonds are indicated by the yellow line. (B) Two dimensional crystal structure of ATRA in complex with AMPK. (C) Surface presentation of the AMPK-ATRA complex crystal structure at 0 ns and 100 ns. (D) Plots of root mean square deviation (RMSD) of heavy atoms of AMPK unbound (blue) and AMPKα-ATRA complex (red).