Calculated pKa's of Cys32Trx in the activated complex in selected snapshots where both the Cys32TrxSγ—Cys29TrxN and the Cys32TrxSγ—Trp28TrxN hydrogen bonds are present and particularly strong (SG…N di
The protonation of titratable residues has a significant impact on the structure and function of biomolecules, influencing many physicochemical and ADME properties. Thus, the importance of the estimat
pKa values of all ionizable residues are shown in Table S1. Here are reported the ones identified as putatively responsible of the pH dependent activation, having pKa between 5 and 7 in VDEpH7.
Excel spreadsheet showing the estimates of the pKa, desolvation and interaction with other CP residues of the Cys127 in the virion context or in the loose CP using PROPKA.
