. 2016 May 6;5:e11685. doi: 10.7554/eLife.11685

Table 1.

Correlates of electrostatic repulsion between orthosteric and allosteric ligands. The inter-cationic distance was calculated as that between the cationic nitrogen atom of the orthosteric ligand and the closest cationic nitrogen atom of the allosteric ligand. The difference in electrostatic potential was calculated as the increase in electrostatic energy of an allosteric modulator at a receptor with a vacant orthosteric site over that of the same modulator at a receptor with NMS or QNB at the orthosteric site.

DOI: http://dx.doi.org/10.7554/eLife.11685.017

	Allosteric–orthosteric pair
	Str_R_NMS^a	Str_R_QNB	Gal_R_NMS	Gal_R_QNB^a
Inter-cationic distance (Å)	13.7	15.7	16.5	16.8
Difference in electrostatic potential (kcal/mol)	0.0085	0.063	0.096	0.41

^a The distances are shown in Figures 4A and B.