Recognition of tandem sialic acid residues by CD38: A theoretical study

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 result...

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Bibliographic Details
Published in:Journal of computational chemistry 2006-01, Vol.27 (1), p.53-60
Main Authors: Ueno-Noto, Kaori, Hara-Yokoyama, Miki, Takano, Keiko
Format: Article
Language:English
Subjects:
Acids
ADP-ribosyl Cyclase 1 - chemistry
Enzymes
ganglioside
Gangliosides - chemistry
HOMO
Humans
Models, Molecular
Molecular biology
Molecular Structure
NAD - chemistry
NAD glycohydrolase
Protein Binding
recognition mechanism
Sialic Acids - chemistry
Substrate Specificity
Substrates
tandem sialic acid
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Summary: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. © 2005 Wiley Periodicals, Inc. J Comput Chem 27: 53–60, 2006
ISSN:0192-8651
1096-987X
DOI:10.1002/jcc.20310