Fig. 7
From: Leveraging AI to explore structural contexts of post-translational modifications in drug binding
Phosphorylation of Tyr604 affects binding of NADP by NADPH-Cytochrome P450 Reductase. A Unmodified state of NADPH-Cytochrome P450 Reductase (PDB: 3QFR, shown in grey). B PTM-modified state of NADPH-Cytochrome P450 Reductase. Experimental position of the NADP and Tyr604 are shown in magenta and thick sticks. Drug positions modelled by RFAA shown in green, AlphaFold3 in purple, Chai-1 in orange, KarmaDock in cyan. The phosphorylated residue is shown in colors corresponding to the methods by which it was modeled. C Binding pocket of experimental structure of NADPH-Cytochrome P450 Reductase (PDB: 3QFR). D Binding pocket of unmodified state of NADPH-Cytochrome P450 Reductase modelled by AlphaFold3. E Binding pocket of PTM-modified state of NADPH-Cytochrome P450 Reductase modelled by AlphaFold3