. 2015 Sep 18;1(7):364–373. doi: 10.1021/acscentsci.5b00211

Table 4. Solvent-Accessible Surface Area (Å²) of 7HC Residue of Key GR^Y53/7HC–Ligand Structures.

GR^Y53/7HC–croconate complexes		GR^Y53/7HC–glucuronate complexes
structure	7HC solvent accessible surface area (Å²)	structure	7HC solvent accessible surface area (Å²)
LowE^a	91.68	LowE^a	76.08
time avg^b	97.43	time avg^b	70.34
croconate 1^c	104.5	glucuronate 1^c	76.42
croconate 2^c	107.08	glucuronate 2^c	76.36
croconate 3^c	107.27	glucuronate 3^c	80.06
		glucuronate 4^c	92.62

Low energy structure from the MD simulation.

Time-averaged structure from the MD simulation.

Representative clustered forms of GR^Y53/7HC–ligand complexes. Greater solvent exposure of the 7HC moiety is observed in the GR^Y53/7HC–croconate complexes than in the GR^Y53/7HC–glucuronate complexes. The magnitude of the change in solvent accessible surface area, ranging from 70 to 107 A², represents ∼13% of the total potential solvent accessible surface of the 7HC ring system.

Table 4. Solvent-Accessible Surface Area (Å2) of 7HC Residue of Key GRY53/7HC–Ligand Structures.

Table 4. Solvent-Accessible Surface Area (Å²) of 7HC Residue of Key GR^Y53/7HC–Ligand Structures.