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. Author manuscript; available in PMC: 2013 Dec 13.
Published in final edited form as: ACS Med Chem Lett. 2012 Sep 25;3(12):975–979. doi: 10.1021/ml300166s

Figure 1.

Figure 1

(a) and (b) Binding sites of pentamidine on S100B onto which grid-based probability isocontour surfaces of pentamidine atoms are overlaid; benzene carbons (purple), aliphatic chain carbons (green), amidinium hydrogen atoms (blue) and ether oxygen atoms (red, not visible clearly). (c) Centers of high occupancy (>0.5%) amidinium hydrogen voxels in site A. (d) Distribution of distances between the high occupancy voxel centers and that between amidinium hydrogen atoms of the two benzamidine groups in pentamidine, hexamidine and heptamidine.