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. 2012 Jan 6;3(2):94–99. doi: 10.1021/ml200222u

Figure 1.

Figure 1

(A) AP23464 in the binding site of SRC (PDB: 2BDJ) with crystallographic waters shown. (B) WaterMap of 2BDJ. High energy, unstable waters (red and brown) are located in the hydrophobic pocket and at the hinge binding site. Moderately unstable (green) waters are located in the proximity of the ligand, and stable (cyan) waters are for the part further away from the ligand. The attachment sites R1, R2, and R3 are labeled in red. The five crystallographic water positions were also identified by WaterMap (circled in blue: distance between experimental and computed water was 1.2 Å or less).