3′-Axial CH2OH Substitution on Glucopyranose does not Increase Glycogen Phosphorylase Inhibitory Potency. QM/MM-PBSA Calculations Suggest Why
Version of Record online: 7 MAR 2012
© 2012 John Wiley & Sons A/S
Chemical Biology & Drug Design
Volume 79, Issue 5, pages 663–673, May 2012
How to Cite
Manta, S., Xipnitou, A., Kiritsis, C., Kantsadi, A. L., Hayes, J. M., Skamnaki, V. T., Lamprakis, C., Kontou, M., Zoumpoulakis, P., Zographos, S. E., Leonidas, D. D. and Komiotis, D. (2012), 3′-Axial CH2OH Substitution on Glucopyranose does not Increase Glycogen Phosphorylase Inhibitory Potency. QM/MM-PBSA Calculations Suggest Why. Chemical Biology & Drug Design, 79: 663–673. doi: 10.1111/j.1747-0285.2012.01349.x
- Issue online: 3 APR 2012
- Version of Record online: 7 MAR 2012
- Accepted manuscript online: 2 FEB 2012 02:21AM EST
- Received 30 September 2011, revised 10 January 2012 and accepted 10 January 2012
Figure S1. NOE measurements performed on compound 4.
Table S1. Hydrogen bond interactions of the inhibitors with residues at the catalytic site of GPb in the crystal.
Table S2. Potential van der Waals interactions of compounds GlcFU and 5 with GPb residues upon binding to the catalytic site.
Table S3. QM/MM-PBSA results for estimation of Binding Free Energies (BFEs) using ligand docking poses “relaxed” including a small flexible protein regiona
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