restraints in triplicate-a total of 3 μs for each system. Total simulated time is 9 μs for all MUD structures, 3 μs for the MUDL structure, and 3 μs for the UUD structure. Longrange Coulomb interactions were handled with the smooth particle mesh Ewald method 69-70 using a 10 Å cutoff for real-space non-bonded interactions. The CPPTRAJ module 71 in AMBER18 was used to analyze production dynamics, i.e., RMSD, RMSF and geometrical parameters. In addition, Python libraries NumPy 72 , Matplotlib , Pandas 74 , were also employed for further data processing and graphing. Energy decomposition analysis (EDA) has been employed to investigate the intermolecular interactions between the UBP and residues of the rest of the systems. An in-house Fortan90-based EDA code was employed to calculate the nonbonded intermolecular interaction energies .