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Beilstein J. Org. Chem. 2019, 15, 145–159, doi:10.3762/bjoc.15.15
Graphical Abstract
Scheme 1: The variety of forms of enzyme-bound ThDP.
Figure 1: A) 2D representation of ThDP (blue) and the residues included in the active site models, and B) opt...
Figure 2: Optimized structures of the states of ThDP in the absence of enzyme (model A). Relative energies ar...
Figure 3: Optimized structures of the states of BFDC-bound ThDP in the absence of ligand (model B). Relative ...
Figure 4: Optimized structures of the ThDP states for the model including the crystallographic water (model C...
Figure 5: Optimized structures of the ThDP states in the BFDC active site containing the substrate, benzoylfo...
Figure 6: Optimized structures of the ThDP states for the model including (R)-mandelate (model E). Relative e...