Distance geometry analysis of the benzodiazepine binding site.
The in vitro binding constants to brain benzodiazepine receptor are known for a variety of benzodiazepines and also for four other different classes of strongly binding compounds. The binding data for a total of 29 drugs selected from these 5 classes was used to deduce a possible binding site model consisting of 15 site points and only 5 adjustable energy parameters. Even though some of the chemical structures differed radically, it was possible to fit the experimental data with a root mean square deviation of 1.1 kcal/mole. Apparently 5 non-hydrogen atoms in each ligand can occupy corresponding points in the site, and thus constitute a possible benzodiazepine pharmacophore.
D000818:Animals; D001923:Brain Chemistry; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D066298:In Vitro Techniques; D008968:Molecular Conformation; D051381:Rats; D011955:Receptors, Drug; D011963:Receptors, GABA-A; D013816:Thermodynamics
D011955:Receptors, Drug; D011963:Receptors, GABA-A