2bzs

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Image:2bzs.gif

2bzs, resolution 2.00Å

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BINDING OF ANTI-CANCER PRODRUG CB1954 TO THE ACTIVATING ENZYME NQO2 REVEALED BY THE CRYSTAL STRUCTURE OF THEIR COMPLEX.

Overview

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 A 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.

About this Structure

2BZS is a Single protein structure of sequence from Homo sapiens with , and as ligands. Known structural/functional Site: . Full crystallographic information is available from OCA.

Reference

Binding of the anticancer prodrug CB1954 to the activating enzyme NQO2 revealed by the crystal structure of their complex., AbuKhader M, Heap J, De Matteis C, Kellam B, Doughty SW, Minton N, Paoli M, J Med Chem. 2005 Dec 1;48(24):7714-9. PMID:16302811

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