Fig. 3. (a) The 1H NMR spectra changes of 3IAN4 with NAT under acetyl-CoA. (b) Simple diagram of energy difference (ΔE) of 3IAN4-Unfolded and 3IAO4-Unfolded. (c) The molecular dynamics calculation results and the binding free energies for the reaction between 3IAN4 and NAT (PDB ID: ; 1BM0) in the presence and absence of COX-2 (PDB ID: ; 3NT1).
