1096-987X/asset/JCC_centre.gif?v=1&s=b0d6b2f567f5e92bfd33499dcef2c15d54c9375d)
Recognition of tandem sialic acid residues by CD38: A theoretical study
Article first published online: 31 OCT 2005
DOI: 10.1002/jcc.20310
Copyright © 2005 Wiley Periodicals, Inc.
1096-987X/asset/cover.gif?v=1&s=4429aac2462ebd499c13b3d7fe983679c5767778 "Journal of Computational Chemistry")
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How to Cite
Ueno-Noto, K., Hara-Yokoyama, M. and Takano, K. (2006), Recognition of tandem sialic acid residues by CD38: A theoretical study. Journal of Computational Chemistry, 27: 53–60. doi: 10.1002/jcc.20310
Publication History
- Issue published online: 31 OCT 2005
- Article first published online: 31 OCT 2005
- Manuscript Accepted: 25 JUL 2005
- Manuscript Received: 20 MAY 2005
- Abstract
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Keywords:
- recognition mechanism;
- ganglioside;
- tandem sialic acid;
- NAD glycohydrolase;
- HOMO
Graphical Abstract
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. © 2005 Wiley Periodicals, Inc. J Comput Chem 27: 53–60, 2006