Identification of allosteric inhibitors of the ecto-5'-nucleotidase (CD73) targeting the dimer interface
Fig 6
Detailed analysis of the binding mode for best-ranked hit compounds.
(A) Overlay of the docking poses from all selected hits at the dimerization interface. Compounds are depicted in sticks and CD73 as solvent accessible surface (yellow and pink for differentiating the two monomers). (B) Overlay of the three most active compounds, RR3 (green) RR6 (cyan) and RR16 (purple). Main polar interactions involved in the binding of RR3 (C), RR6 (D) and RR16 (E) viewed in the same orientation. (F) Binding pose of hit compound RR11 (blue) holding an extended and dimeric structure.