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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