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.