Structural Characterization of CMV UL89 Inhibitor Complex

CMV terminase subunit UL89 in complex with α,γ-diketoacid analogue inhibitor and two Mn²⁺ ions was retrieved from Protein DataBank under the accession code of 6EY7 [29 (link)]. Since there were no conserved water molecules reported, all the water molecules were deleted. The crystal structure was subjected to geometry correction process which entails assigning the correct bond order, terminal capping and addition of missing atoms followed by protonation. Moreover, the missing loops were modeled using the Loop Modeler module of MOE v.2019.01 (Chemical Computing Group, QC, Canada). Afterwards, the energy minimization was carried out by using AMBER10:EHT force field. Finally, the structure was saved into pdb format for further processing.