title: Homology modeling and molecular docking of human pituitary adenylate cyclase‑activating polypeptide I receptor.
abstract: Pituitary adenylate cyclase-activating peptide I receptor (PAC1R) is member of the B class of G protein-coupled seven-transmembrane receptors, with molecular functions associated with neural cell differentiation, regeneration and the inhibition of apoptosis. However, the integrity of the protein structure is difficult to be determined in vitro. In the present study, the physicochemical properties of PAC1R were analyzed, the extracellular, transmembrane and intracellular regions were constructed and a three-dimensional structure model of PAC1R was produced using extracellular loop region optimization and the energy minimization homology modeling method. Preliminary studies on the PAC1R protein and ligand interactions used a molecular docking method. The results indicated that the interaction sites of PAC1R were at Ile63, Ser100 and Gln105. These were the sites where the PAC1R combined with a hydrazide small molecule inhibitor. This study provides a theoretical basis for further studies on the model for the development of PAC1R target drugs.
authors: Biomedicine Institute, College of Life Science and Technology, Jinan University, Guangzhou, Guangdong 510632, P.R. China.
authors: Lusheng
authors: L
authors: Wu
authors: Biomedicine Institute, College of Life Science and Technology, Jinan University, Guangzhou, Guangdong 510632, P.R. China.
authors: Wenhua
authors: W
authors: Guang
authors: Biomedicine Institute, College of Life Science and Technology, Jinan University, Guangzhou, Guangdong 510632, P.R. China.
authors: Xiaojia
authors: X
authors: Chen
authors: Biomedicine Institute, College of Life Science and Technology, Jinan University, Guangzhou, Guangdong 510632, P.R. China.
authors: An
authors: A
authors: Hong
mesh_terms: D000595:Amino Acid Sequence; D001665:Binding Sites; D006801:Humans; D006834:Hydrazines / Q000737:chemistry / Q000378:metabolism; D006860:Hydrogen Bonding; D062105:Molecular Docking Simulation; D008969:Molecular Sequence Data; D011485:Protein Binding; D017434:Protein Structure, Tertiary; D051236:Receptors, Pituitary Adenylate Cyclase-Activating Polypeptide / Q000737:chemistry* / Q000378:metabolism; D016415:Sequence Alignment
chemical_list: D006834:Hydrazines; D051236:Receptors, Pituitary Adenylate Cyclase-Activating Polypeptide; C029424:hydrazine