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Figure 3.
Fig. 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 F[o] − F[c] omit
electron density maps (green mesh) are contoured at 2.5–3.0σ
(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.
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