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The most favorable binding orientations of 3-NBA docked into the active site of CYP1A1 (A), 1A2 (B) and 1B1 (C). Hydrogen bonds between 3-NBA and the amino acid residues in active site residues are rendered as dashed black lines. 3-NBA (pink), heme (grey) and side chains of important amino acid residues (cyan) are rendered as bold sticks; iron ions as orange spheres.
