Figure 5.

Comparison between binding of imatinib and other small molecules to NQO2. A) Overlay of the structures of several substrate- and inhibitor-NQO2 complexes with the imatinib-NQO2 complex. The loop containing Asn 161 has been removed for clarity. All of the bound molecules contain aromatic rings that stack above the flavin isoalloxazine group. B) The same overlay as in A), rotated to show interactions of the imatinib methylbenzene, benzamide, and N-methylpiperazine rings with hydrophobic residues (shown as CPK models) around the rim of the NQO2 active site. In each panel, imatinib (blue), the FAD cofactor (yellow), and several residues important for inhibitor binding are shown as stick figures, while the other overlaid NQO2-bound molecules are shown as line figures. The imatinib rings are lettered as in Figure 1A. The other molecules are menadione (magenta), resveratrol (pink), adrenochrome (grey), dopamine (green), melatonin (orange), and CB1954 (teal), from PDB ID 2QR2[31], 1SG0[26], 2QMY[37], 2QMZ[37], 2QWX[35], and 1XI2[36], respectively.

Winger et al. BMC Structural Biology 2009 9:7   doi:10.1186/1472-6807-9-7
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