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Figure 3.
Fig. 3. Ketoconazole binding to CYP3A4. Ketoconazole
molecules are shown in orange stick representation. The heme
group is shown in magenta. Secondary structure and stick
representations of side chains within 4 Å from the ligands
are shown in green. The C-terminal loop (residues 464–498) was
omitted for clarity. A superposition of the ligand-free
structure (Protein Data Bank ID code 1TQN) is shown in gray. The
mesh represents a F[o] – F[c] difference map contoured at 4.5
 calculated in the
absence of ligands by using the program AutoBUSTER (19).
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