Table 2. Matrix of Global Distance Test (GDT) Results Showing % Similarity of Representative Clustered Forms of Enzyme–Ligand Complexes from MD Simulation Using a 1 Å Cutoff.

representative structure	glucuronate 1a	glucuronate 2a	glucuronate 3a	glucuronate 4a
croconate 1a	69.721	69.206	69.598	70.823
croconate 2a	67.32	64.919	66.438	69.255
croconate 3a	66.291	62.788	69.892	66.879

^aRepresentative clustered forms of GR^Y53/7HC–ligand complexes. Clustering of the MD snapshots was performed based on the method of Pettersen et al.,²³ which generated representative forms of the enzyme–ligand complexes from the MD simulations. A GDT using a 1 Å cutoff was then performed from a structural superpose of the top representative enzyme-croconate and enzyme-glucuronate clustered forms (Method S10).