Figure 6.

The PAPSS2–SULT2A1 interaction may be isoform-specific. A, SULT2B1 was selected as homologous sulfotransferase to analyze specificity of the novel PAPSS2–sulfotransferase interaction. PAPS synthase–sulfurylase docking was refined using RosettaDock. At least 10,000 docking experiments are shown where the docking score was correlated with the interface r.m.s. deviation value compared with the average complex. B, best solutions from Rosetta were subjected to MD simulations (3 × 20 ns, see Fig. S2 for averaged traces); MM-PBSA energies were derived therefrom, expressed as average ± S.D. from three independent calculations.