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Binding mode of DTMCR. DTMCR (green) ligates to CYP3A4 via the terminal amino group and rotates by 180° relative to ritonavir in order to place the Phe-2 group into the Phe-1 pocket. The F-F’ loop is well ordered in the ligand-free protein (shown in orange) but disordered in the CYP3A4-DTMCR complex. DTMCR does not clash with the 369–371 peptide but displaces the I-helix as much as ritonavir does. The I-helix and the 369–371 peptide of the ligand-free form are displayed in yellow.
