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Molecular determinants of the large pKa upshift of Asp12 in SARS-CoV-2 PLpro. (a) Occupancy of protonated Asp12 donating a hydrogen bond to the deprotonated Glu67 or Asn15 in SARS-CoV-2 PLpro as a function of pH. Note, the fraction of deprotonated Asp12 is very low above pH 7. (b) Solvent accessible surface area of Asp12 (based on the heavy atoms) as a function of pH. (c) Snapshots showing the hydrogen bond between Asp12 and Glu67 or Asn15.
