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. 2015 Mar 25;7:11. doi: 10.1186/s13321-015-0056-8

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© Gobbi et al.; licensee Springer. 2015

This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. The Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/) applies to the data made available in this article, unless otherwise stated.

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Docking results. (a) Model of C12M01 bound in the MAP4K4 binding site with extended P-loop conformation. (b) Model of C12M02 bound in the pocket with folded P-loop conformation. (c) Overlay of docking poses of C12M01 and C12M02. (d) Overlay of the docking pose of C12M02 and the crystallographic pose of an amino quinazoline ligand in 4OBO.