Fig. 5
Simulations of metabolites and inhibitors coupling. a–d Snapshots of TA a, c and EGCG b, d coupling with Phe metabolites in free a, b and crystal c, d forms. Free metabolites are shown in blue; metabolite molecules in crystal are shown in red, inhibitor molecules are shown in green. Scale bars in a–b, c–d represent 1 Å. e The average total coupling energies between inhibitors and either free (blue) or crystalline (red) metabolites, within 3.5 Å of the inhibitor, normalized per inhibitor and metabolite. f The average number of free metabolites around inhibitors, normalized by the concentration of free metabolites and inhibitors in the system. g The average number of inhibitors adsorbed to metabolite crystals, normalized by the concentration of inhibitors and the surface areas of crystals. Column heights were determined by blocking the trajectory into two halves and calculating the midpoint between the averages of each block. Error bars are the deviation of the average of each half of the trajectory and the midpoint
