RIS ID
111454
Abstract
The pKa value of the α-phosphate moiety of uridine 5'-diphosphate-GlcNAc (UDP-GlcNAc) has been successfully calculated using density functional theory methods in conjunction with the Polarizable Continuum Models. Theoretical methods were benchmarked over a dataset comprising of alkyl phosphates. B3LYP/6-31+G(d,p) calculations using SMD solvation model provide excellent agreement with the experimental data. The predicted pKa for UDP-GlcNAc is consistent with most recent NMR studies but much higher than what it has long been thought to be. The importance of this study is evident that the predicted pKa for UDP-GlcNAc supports its potential role as a catalytic base in the substrate-assisted biocatalysis.
Grant Number
ARC/FT110100034
Grant Number
ARC/DP170101773
Publication Details
Vipperla, B., Griffiths, T. M., Wang, X. & Yu, H. (2017). Theoretical pKa prediction of the α-phosphate moiety of uridine 5′-diphosphate-GlcNAc. Chemical Physics Letters, 667 220-225.