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. 2014 Nov 15;22(22):6459–6470. doi: 10.1016/j.bmc.2014.09.036

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© 2014 The Authors

This work is licensed under a Creative Commons Attribution 3.0 Unported License.

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(a) Binding of ADP to HP0525 (PDB 1G6O). Key residues are labelled. (b) Comparison of the binding of 11 and ADP (Yellow). (c) Binding of 11 to HP0525, showing regions that could be explored to increase the potency of the series of inhibitors. (d) Compounds 11 (white), 30 (magenta), 31 (violet-brown) and 34 (turquoise) are overlaid, when docked in HP0525. Polar bonds are indicated corresponding to interactions involving compound 11. (e) Comparison of the docking of 32 (white/blue) and ADP in HP0525.