title: Characteristic molecular vibrations of adenosine receptor ligands.
abstract: Although the regulation of membrane receptor activation is known to be crucial for molecular signal transduction, the molecular mechanism underlying receptor activation is not fully elucidated. Here we study the physicochemical nature of membrane receptor behavior by investigating the characteristic molecular vibrations of receptor ligands using computational chemistry and informatics methods. By using information gain, t-tests, and support vector machines, we have identified highly informative features of adenosine receptor (AdoR) ligand and corresponding functional amino acid residues such as Asn (6.55) of AdoR that has informative significance and is indispensable for ligand recognition of AdoRs. These findings may provide new perspectives and insights into the fundamental mechanism of class A G protein-coupled receptor activation.
authors.affiliation: Department of Thoracic and Cardiovascular Surgery, Konkuk University School of Medicine, Seoul 143-729, Republic of Korea.
authors.forename: Hyun Keun
authors.initials: HK
authors.lastname: Chee
authors.affiliation: School of Computer Science and Engineering, Seoul National University, Seoul 151-742, Republic of Korea.
authors.forename: Jin-San
authors.initials: JS
authors.lastname: Yang
authors.affiliation: Translational Bioinformatics Lab (TBL), Samsung Genome Institute (SGI), Samsung Medical Center, Seoul 135-710, Republic of Korea.
authors.forename: Je-Gun
authors.initials: JG
authors.lastname: Joung
authors.affiliation: School of Computer Science and Engineering, Seoul National University, Seoul 151-742, Republic of Korea.
authors.forename: Byoung-Tak
authors.initials: BT
authors.lastname: Zhang
authors.affiliation: Department of Pharmacology, Inje University College of Medicine, Busan 614-735, Republic of Korea. Electronic address: o@biophilos.org.
authors.forename: S June
authors.initials: SJ
authors.lastname: Oh
mesh_terms: D006801:Humans; D008024:Ligands; D008958:Models, Molecular; D011485:Protein Binding; D058906:Purinergic P1 Receptor Agonists / Q000737:chemistry*; D058915:Purinergic P1 Receptor Antagonists / Q000737:chemistry*; D011789:Quantum Theory; D018047:Receptors, Purinergic P1 / Q000737:chemistry
chemical_list: D008024:Ligands; D058906:Purinergic P1 Receptor Agonists; D058915:Purinergic P1 Receptor Antagonists; D018047:Receptors, Purinergic P1
keywords: Adenosine receptor; G protein-coupled receptor; Information gain; Molecular vibration-activity relationship; Support vector machine; t-Test