title: Recognition of tandem sialic acid residues by CD38: a theoretical study.
abstract: The electronic structures of gangliosides are described using semiempirical and ab inito molecular orbital theories as well as the density functional theory to clarify the causative factors of the differences in inhibitory effects and to elucidate the recognition mechanisms of the enzyme. Our results suggest that CD38 is likely to recognize the two phosphate groups in NAD and the two carboxyl groups in tandem sialic acid residues of gangliosides. The recognition mechanisms of the substrate are proposed based on the good correlation found between the orbital energy of the highest occupied molecular orbital of the gangliosides and the degree of the inhibitory effect.
authors.affiliation: Graduate School of Humanities and Sciences, Ochanomizu University, 2-1-1 Otsuka, Bunkyo-ku, Tokyo 112-8610, Japan.
authors.forename: Kaori
authors.initials: K
authors.lastname: Ueno-Noto
authors.forename: Miki
authors.initials: M
authors.lastname: Hara-Yokoyama
authors.forename: Keiko
authors.initials: K
authors.lastname: Takano
mesh_terms: D051997:ADP-ribosyl Cyclase 1 / Q000737:chemistry*; D005732:Gangliosides / Q000737:chemistry; D006801:Humans; D008958:Models, Molecular; D015394:Molecular Structure; D009243:NAD / Q000737:chemistry; D011485:Protein Binding; D012794:Sialic Acids / Q000737:chemistry*; D013379:Substrate Specificity
chemical_list: D005732:Gangliosides; D012794:Sialic Acids; D009243:NAD; D051997:ADP-ribosyl Cyclase 1