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Active site optimized through computational titration for 2opq. All residues with ionizable functional groups within 6 Å of the ligand were included in the titratable pool. Water molecules within 4 Å of atoms in both the ligand and protein were selected for optimization. Notably, Glu139 is protonated to the acid form and the proton is turned towards water 1025 forming a water mediated hydrogen bond with the ligand.
