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. Author manuscript; available in PMC: 2023 Feb 10.
Published in final edited form as: J Med Chem. 2022 Jan 26;65(3):2409–2433. doi: 10.1021/acs.jmedchem.1c01852

Figure 2.

Figure 2.

X-ray structures of the complex of 16 and 21 with the closed form of hCD73. (A) Binding mode of 21. (B) Superposition of the binding modes of 16 and 21 based on the Cα atoms of the C-terminal protein domains. (C) Interactions of the N4 substituent of 21 at the cleft between the two domains. (D) Superposition of the crystal structures of 21, 4 (PDB entry 6S7F),27 5 (PDB entry 6S7H),27 and 6 (AB680, PDB entry 6Z9D)11 based on the C-terminal domains. For 6, the N6 substituent and the Phe417 side chain have been modeled in alternative conformations, labeled A and B.