NMR spectroscopic and theoretical study of the complexation of the inhibitor allosamidin in the binding pocket of the plant chitinase hevamine
- Based on NMR spectroscopic information about the allosamidin-hevamine complex, ab initio MO calcns. of the ring current effect of the arom. moieties of Trp255, Tyr183 and Tyr6 of hevamine were carried out to investigate the role of these amino acid residues in binding interactions with allosamidin in soln. In addn., the intermol. steric compression effect on the 13C chem. shifts of the allosamizoline carbon atoms and the hydrogen bonding to Glu127 was identified. It can be inferred that the binding forces are strongest in the allosamizoline moiety of allosamidin.
| Verfasserangaben: | Antje Germer, Sabrina Klod, Martin G. Peter, Erich KleinpeterORCiDGND |
|---|---|
| Publikationstyp: | Wissenschaftlicher Artikel |
| Sprache: | Englisch |
| Jahr der Erstveröffentlichung: | 2002 |
| Erscheinungsjahr: | 2002 |
| Datum der Freischaltung: | 24.03.2017 |
| Quelle: | Journal of Molecular Modeling. - 8 (2002), 8, S. 231 - 236 |
| Organisationseinheiten: | Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie |
