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Recognition of tandem sialic acid residues by CD38: A theoretical study
Author(s) -
UenoNoto Kaori,
HaraYokoyama Miki,
Takano Keiko
Publication year - 2005
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20310
Subject(s) - sialic acid , chemistry , tandem , inhibitory postsynaptic potential , density functional theory , stereochemistry , biochemistry , computational chemistry , biology , materials science , neuroscience , composite material
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