Table 3. Volume of Active Site (A³) of Key GR^Y53/7HC–Ligand Structures.

GRY53/7HC–croconate complexes		GRY53/7HC–glucuronate complexes
structure	volume of active site (Å3)	structure	volume of active site (Å3)
LowEa	124	LowEa	142
time avgb	104	time avgb	241
croconate 1c	99	glucuronate 1c	154
croconate 2c	96	glucuronate 2c	124
croconate 3c	135	glucuronate 3c	198
		glucuronate 4c	101

^aLow energy structure from the MD simulation.

^bTime averaged structure from the MD simulation.

^cRepresentative clustered forms of GR^Y53/7HC–ligand complexes. The smaller volume of the GR^Y53/7HC–croconate complexes suggests a more closed active site, while the greater volume of the GR^Y53/7HC–glucuronate complexes suggests a more open active site.