Table 4:

Listing of studied crystal structures of CYP3A4 for induced fit inspection and regioselectivities [15,101].
PDB code PDB title Ligand code Ligand name Year Resolution Reference
1W0E Crystal structure of human cytochrome P450 3A4 (Apo form) 2004 2.8 [102]
1W0F Crystal structure of human cytochrome P450 3A4 STR Progesterone 2004 2.65 [102]
1W0G Crystal structure of human cytochrome P450 3A4 MYT Metyrapone 2004 2.73 [102]
1TQN Crystal structure of human microsomal P450 3A4 (Apo form) 2004 2.05 [103]
2J0D Crystal structure of human P450 3A4 in complex with erythromycin ERY Erythromycin A 2006 2.75 [104]
2V0M Crystal structure of human P450 3A4 in complex with ketoconazole KLN Ketoconazole 2006 2.8 [104]
3NXU Crystal structure of human cytochrome P4503A4 bound to an inhibitor ritonavir RIT Ritonavir 2010 2 [105]
3UA1 Crystal structure of the cytochrome P4503A4-bromoergocryptine complex 08Y Bromoergocryptine 2012 2.15 [106]
3TJS Crystal structure of the complex between human cytochrome P450 3A4 and
desthiazolylmethyloxycarbonyl ritonavir
D0R Desthiazolylmethyloxycarbonyl ritonavir 2012 2.25 [107]
4I3Q Crystal structure of human CYP3A4 coordinated to a water molecule (Apo form) 2013 2013 [107]
4I4G Crystal structure of CYP3A4 ligated to oxazole-substituted desoxyritonavir Z8Z Oxazole-substituted desoxyritonavir 2013 2.72 [107]
4I4H Crystal structure of CYP3A4 ligated to pyridine-substituted desoxyritonavir Z9Z Pyridine-substituted desoxyritonavir 2013 2.9 [107]
4K9T Complex of CYP3A4 with a desoxyritonavir analog 1RD Desoxyritonavir analog 2013 2.5 [108]
4K9U Complex of human CYP3A4 with a desoxyritonavir analog 5AW Desoxyritonavir analog 2013 2.85 [108]
4K9V Complex of CYP3A4 with a desoxyritonavir analog 6AW Desoxyritonavir analog 2013 2.6 [108]
4K9W Complex of human CYP3A4 with a desoxyritonavir analog 7AW Desoxyritonavir analog 2013 2.4 [108]
4K9X Complex of human CYP3A4 with a desoxyritonavir analog 8AW Desoxyritonavir analog 2013 2.76 [108]