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. Author manuscript; available in PMC: 2012 Jun 26.
Published in final edited form as: Curr Top Med Chem. 2009;9(9):755–770. doi: 10.2174/156802609789207091

Figure 3.

Figure 3

Predicted and experimental ligand orientations for the hydrophobic L99A cavity. The carbon atoms of the crystallographic pose, the DOCK predicted pose, the AMBERDOCK predicted pose, and the PLOP predicted pose are colored gray, yellow, cyan, and magenta, respectively. The Fo-Fc omit electron density maps (green mesh) are contoured at 2.5–3.0 σ (a) β-chlorophenetole (1), (b) 4-(methylthio)nitrobenzene (2), (c) 2,6-difluorobenzylbromide (4), (d) 2-ethoxyphenol (5), and (e) 3-methylbenzylazide (6) bound to L99A. Rendered with the program PyMOL. (from Ref. [24])