Fig. 5. Mode of action of K313. (A) The modeled binding pocket of K313 bound to PRMT1 and (B) ligand–residue binding energies from MM/PBSA energy decomposition. The protein (in cartoon representation) is colored according to the residue contribution values in the free energy decomposition from red (negative) to blue (positive). K313, SAH and substrate ARG are colored green, purple and purple, respectively. (C) and (D) K313 is a noncompetitive inhibitor of PRMT1. IC50 data were obtained at varying concentrations of cofactor SAM or substrate peptide H4-BTN. Km value of 0.5 μM was used for both SAM and H4-BTN (n = 2).
