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Figure 3.
Ligand binding by Diels–Alderase 1E9 (A), 1E9dm (B), and
the steroid-binding DB3 (C). (Left) Proteins are shown in the
same orientation to demonstrate the distinct shapes of the
combining sites and the different ways in which the respective
ligands are bound. Light yellow, 1E9 TSA; cyan, progesterone;
orange, 5β-androstane-3,17-dione and two ordered water
molecules. (Right) 2D schemes of the ligand binding modes are
shown. Green, polar residues; brown, hydrophobic; blue-lined
circle, basic; red-lined circle, acidic; gray dashed line,
proximity contour; fuzzy blue, ligand exposure; blue underlayed
circle, receptor exposure; green arrow, side chain donor; olive
line, solvent contact.
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