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Table 4 Predicted pKa value of the A242D site and specific ΔpKa terms of its surrounding residues

From: Improvement of catalytic performance of lignin peroxidase for the enhanced degradation of lignocellulose biomass based on the imbedded electron-relay in long-range electron transfer route

Site pKa pKmodel Desolvation effect Hydrogen bonding Charge–charge interaction
Global Local Side chain Backbone
A242D 8.83 3.8 4.36 1.33 T208 (−0.08)
Q209 (−0.29)
  N234 (−0.45)
D238 (+0.14)
N243 (−0.08)
E314 (+0.10)
  1. Values in brackets indicate the pKa shift effect of each residue