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Figure 1.
Figure 1. Contacts of IDD 594 with AR and NADP^+. (a) 3D view
of inhibitor contacts. View of the inhibitor-binding site down
the barrel axis with the semitransparent representation of AR
surface. The active site cleft (marked A), is occupied by the
inhibitor (stick only; color code: C = gray, N = blue, O = red,
F = pink, S = orange, Br = green) and surrounded by the
catalytic residues His 110, Tyr 48, and the coenzyme NADP^+. The
residues within 3.9 Å and NADP^+ are shown (balls and
sticks). The specificity pocket between Leu 300, Phe 122, and
Trp 111 (marked S) is occupied by the brominated aromatic ring
of the inhibitor. (b) Scheme of IDD 594 and its contacts. Red
dashed lines show contacts between 3.5 and 3.0 Å, and blue
dashed lines show contacts <3.0 Å. The exact values are
given in Table IV.
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