title: Theoretical study of 3-D molecular similarity and ligand binding modes of orthologous human and rat D2 dopamine receptors.
abstract: The D(2) dopamine receptor (D(2)DR) is an important target for the treatment of some central nervous system disorders, such as Parkinson disease, schizophrenia and drug-dependence. In this work, we built 3-D models of the long form of human and rat D(2)DRs by considering data from the crystallized D3 dopamine receptor, β2 adrenoceptor and A2a adenosine receptor as templates. Then, docking was performed with ligand and protein residue flexibility. These results were used to analyze ligand recognition and estimate binding affinity. Our results show that the predicted ligand affinity correlates with experimental data, and binding modes are very similar between the D(2)DRs of these two species.
authors.affiliation: Departamento de Bioquímica, Escuela Superior de Medicina, Instituto Politécnico Nacional, Plan de San Luis y Díaz Mirón, 11340 México, Mexico.
authors.forename: Marvin A
authors.initials: MA
authors.lastname: Soriano-Ursúa
authors.forename: Jorge O
authors.initials: JO
authors.lastname: Ocampo-López
authors.forename: Karina
authors.initials: K
authors.lastname: Ocampo-Mendoza
authors.forename: José G
authors.initials: JG
authors.lastname: Trujillo-Ferrara
authors.forename: José
authors.initials: J
authors.lastname: Correa-Basurto
mesh_terms: D000818:Animals; D006801:Humans; D016014:Linear Models; D008958:Models, Molecular; D011485:Protein Binding; D051381:Rats; D043705:Receptor, Adenosine A2A; D018343:Receptors, Adrenergic, beta-2; D017448:Receptors, Dopamine D2 / Q000737:chemistry / Q000378:metabolism; D016415:Sequence Alignment; D013237:Stereoisomerism; D040681:Structural Homology, Protein
chemical_list: D043705:Receptor, Adenosine A2A; D018343:Receptors, Adrenergic, beta-2; D017448:Receptors, Dopamine D2