Systems building and simulation steps Initial 3D model of PFK was built using AlphFold3 server . The 3D model was used to build 6 naïve systems, composed of PFK and nitrocefin. For each system, PFK model composed of 12 repetitions of the peptide was placed in simulation box with the size of 5.2 nm × 4 nm × 10 nm. In each system, a nitrocefin molecule was randomly placed at least 1nm from the peptide. Each system was then solved using water and was charge-neutralized using Cl-ions. To mimic the experimental conditions, 0.35 M of NaCl was added before subjecting the system to energy minimization using the steepest descent method. The energy-minimized systems were then subjected to temperature equilibration for 200 ps at 300K (NVT). Following temperature equilibrium, all systems were equilibrated for 1 bar pressure for 200 ps (NPT). Finally, all systems were subjected to a production run for a period of 300 ns without any restraints. Analysis of the MD run was performed using the in-built tools of GROMACS, and figures were plotted using PyMOL Molecular Graphics System, Version 3.0 Schrödinger, LLC.