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Figure 1.
Overlay of docked pose (green) and crystallographic pose
(orange) for 8 of the fragment inhibitors prioritized by
docking. The compounds shown are: 8 (A), 20 (B), 21 (C), 1 (D),
12 (E), 22 (F), 3 (G), and 5 (H). The final 2F[o]-F[c] maps
contoured at 1σ are shown for A–E, G, and H. Compound 22,
although discovered as part of the docking screen described
here, was reported previously and no density is shown for it
(24).
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