Journal
JOURNAL OF MEDICINAL CHEMISTRY
Volume 48, Issue 24, Pages 7714-7719Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jm050730n
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CB1954 is an attractive prodrug for directed-enzyme prodrug therapy (DEPT) and a conventional prodrug against tumors in which the enzyme NQO2 is highly expressed. We have determined the crystal structure of the NQO2-CB1954 complex to 2.0 angstrom resolution. The binding of the prodrug is governed by hydrophobic forces, while two key electrostatic contacts determine the specific orientation of the ligand. The structure also reveals an unfavorable interaction, therefore suggesting possible avenues for DEPT-tailored engineering studies.
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