IGPS active site model components and protonation states; visual comparisons of each model side by side with the Active conformation; evaluation of the level of theory; summary of this work in relation to previous studies; NBO calculation details and extended data; ALMO-EDA of fGln213 calculation details and data; absolute energies from geometry optimizations and single point corrections for all evaluated structures; visual representations of optimized geometries and relevant atomic distances of each evaluated transition state; structural comparisons with PLP synthase and CPS; and xyz coordinates of all evaluated geometries.

Peer reviewed