OptZyme: Computational Enzyme Redesign Using Transition State Analogues
Figure 5
Ground state computational IES for pNP-GLU versus the natural logarithm of experimental KM.
IEs were calculated using IPRO, and experimental data was obtained from literature [48], [49], [57]. Each numbered label corresponds to a single variant enzyme with multiple amino acid substitutions from wild-type (WT). Calculated IEs at the ground state are consistent with the observed changes in KM for GUS mutants (R2 = 0.960). Figure S2 shows the distribution of the trajectory-best IEs whose average forms each data point.