water in an orthorhombic cell, as well as 0.15 M Na + and Cl -ions to mimic physiological conditions, and the whole system was neutralized by balancing the number of ions. The final structure consists of 123,299 atoms, including protein, water, ions, and glycine ligands in zwitterionic form in an initial cell of dimensions 110 Å × 110 Å × 110 Å. The ff14SB Amber forcefield was used and all simulations were performed with NAMD 2.14 with a timestep of 2 fs and the SHAKE algorithm for restricting the lengths of the bonds involving hydrogens. The Particle Mesh Ewald algorithm was used for electrostatic interactions, and a cutoff of 10 Å, accompanied by a switching function, employed for all non-bonded interactions.