Fig. 3.

(A) An unbiased electron density F_o − F_c omit map obtained before the inclusion of paroxetine in the CYP2B4 structure at 3σ contour level, which clearly shows the presence of paroxetine (blue sticks) above the heme (red sticks). A water molecule (blue sphere) located above heme in the structure is also shown. (B) An overlay of CYP2B4-paroxetine and 4-CPI complexes showing residue E301 in each enzyme, making a hydrogen bond contact at a distance of 3.3 Å from the ligand in the respective structures. (C) Stereo view of CYP2B4 active site residues (yellow sticks) located within 5 Å radius of paroxetine (pink sticks). Heme is shown in red and the protein in cyan.