Importance of correct modeling of the protonation states of titratable residues for predicting of kon values for TFK+ and AChE . Predictions were made for 9 AChE mutants using known kon values for the wild-type and D74N/D280V/D283N mutant of AChE at pH 7. For the predictions on the left-hand side (a), residues E202 and H447 were modeled as singly and doubly protonated, respectively, while for the predictions on the right-hand side (b), E202 and H447 were modeled as unprotonated and singly protonated (at Nε), respectively.
Gabdoulline et al. BMC Bioinformatics 2007 8:373 doi:10.1186/1471-2105-8-373