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. 2025 Dec 22;9(1):191–213. doi: 10.1021/acsptsci.5c00707

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© 2025 The Authors. Published by American Chemical Society

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Overlay of the crystal ligands PSB12489 (PDB code 6S7H, ref ; carbon in cyan) and AB680 (PDB code 6Z9D, ref , carbon in gray) with the SQM2.20 optimized 7B.28 (carbon in magenta) in the binding site of CD73. A. The surface of CD73 is colored by the electrostatic potential from the most negative in red via neutral in gray to the most positive in blue. B. Dashed lines show atoms involved in hydrogen bonding. C. Two zinc ions are shown as gray spheres. Color coding: nitrogen in blue, chlorine in green, phosphorus in orange.