Structural basis for optimization of molecular probe using P-glycoprotein in vivo imaging

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In order to develop specific molecular probes for in vivo imaging of P-glycoprotein, an X-ray crystallographic analysis of a P-glycoprotein homolog in complex with some candidate molecules for the probe was performed and the structural basis of their interactions was elucidated. From the X-ray diffraction analysis clear electron density of the P-glycoprotein homolog was observed whereas the unclear density of the probe molecules was detected. A photometric assay of the complex crystals indicated that the probes were included in the crystals. These findings indicated that the probe candidates are weakly bound in the inner cavity of the P-glycoprotein homolog and their conformations are unfixed even in the crystalline state.