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Figure 4.
Fig. 4. Predicted and experimental ligand orientations for
the polar L99A/M102Q cavity site. The carbon atoms of the
crystallographic, DOCK, AMBERDOCK, and PLOP predicted poses are
colored gray, yellow, cyan, and magenta, respectively. Hydrogen
bonds are depicted with dashed lines. The F[o] − F[c] electron
density omit maps (green mesh) are contoured at 2.5–3.0σ. (a)
n-Phenylglycinonitrile (10), (b) 2-nitrothiophene (11), (c)
2-(n-propylthio)ethanol (12), (d) 3-methylbenzylazide (6), (e)
2-phenoxyethanol (9), and (f)
(R)-(+)-3-chloro-1-phenyl-1-propanol (13) bound to L99A/M102Q.
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