Figure 2.

Protonation states of E(Ain). (left) The ligand (cyan) shows a proton at the SB nitrogen. The residues and water molecules forming interactions with E(Ain) are also shown. (middle) A proton was added at the pyridine nitrogen (PN). Motions of the ligand with two different protonation states, SB (cyan) and SB_PN (pink). (right) Comparison of a proton at the PO (yellow) and SB nitrogen (cyan). The distance between the PN and Ser377O^γ is shown in blue, and the distance between the phosphorous atom and Gly234N is shown in red. All snapshots are from 50‐ns MD simulation.