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Figure 1.
CYP46A1 active site. (a) The composite-omit 2|F[o]|−|F[c]|
electron density map (green mesh) contoured at 1.5σ around the
heme (in pink) and CH-3S (in yellow). Amino acid residues (in
cyan) within 4 Å of CH-3S are shown. The heme iron and
water molecule 732 are represented as big brown and small red
spheres, respectively. The oxygen, nitrogen, and sulfur atoms
are in red, blue, and orange, respectively. Dashed cyan lines
indicate hydrogen bonds. Residues forming a circular scaffold
are labeled in red. (b) Enlarged view of the active site around
the sulfate anion of CH-3S and (c) in the vicinity of the heme
iron. Dashed gray lines connect the C24 and C25 of CH-3S and the
heme iron.
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