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Analysis of 3CLpro allosteric site hydration. Yellow/grey surfaces indicate hydrophobic, non-polar regions. Red to blue indicates polar regions (A–C). Binding site with important residues labeled (D). Calculated location of water molecules color coded from red (most hydrophobic) to blue (most hydrophilic) (E). Thermodynamics surface calculated for the apo 3CLpro structure in the allosteric site. Red surface indicates hydrophobic, non-polar regions. Yellow indicates polar regions.
