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. Author manuscript; available in PMC: 2013 Jul 1.
Published in final edited form as: ChemMedChem. 2012 May 23;7(7):1286–1294. doi: 10.1002/cmdc.201200104

Figure 3.

Figure 3

Binding pocket of 1 with overlapping docked analogues 2, 5 and 9. (A) Stereo figure showing a comparison of 1 and the docked and FEP poses of 2. Arp3 (blue carbon atoms) and Arp2 (green carbon atoms) from the crystal structure of Arp2/3 with bound 1 (3UKR.pdb, light blue carbon atoms) are shown in line representation overlaid with the Glide docked pose (teal carbon atoms) and the FEP docked pose (pink) of 2. Selected hydrogen bonds are shown as black dotted lines. (B) Stereo figure showing a comparison of 1 and the FEP generated poses of 5 and 9. Colors are identical to panel A, except 5 is shown with orange carbon atoms and 9 is shown with purple carbon atoms.