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Biomedical Engineering and Bioengineering Commons

Open Access. Powered by Scholars. Published by Universities.®

Chemical and Biological Engineering Publications

2007

Docking

Articles 1 - 1 of 1

Full-Text Articles in Biomedical Engineering and Bioengineering

The Fate Of Β-D-Mannopyranose After Its Formation By Endoplasmic Reticulum Α-(1→2)-Mannosidase I Catalysis, Chandrika Mulakala, Wim Nerinckx, Peter J. Reilly Feb 2007

The Fate Of Β-D-Mannopyranose After Its Formation By Endoplasmic Reticulum Α-(1→2)-Mannosidase I Catalysis, Chandrika Mulakala, Wim Nerinckx, Peter J. Reilly

Chemical and Biological Engineering Publications

The automated docking program AutoDock was used to dock all 38 characteristic β-d-mannopyranose ring conformers into the active site of the yeast endoplasmic reticulum α-(1→2)-mannosidase I, a Family 47 glycoside hydrolase that converts Man9GlcNAc2 to Man8GlcNAc2. The subject of this work is to establish the conformational pathway that allows the cleaved glycon product to leave the enzyme active site and eventually reach the ground-state conformation. Twelve of the 38 conformers optimally dock in the active site where the inhibitors 1-deoxymannonojirimycin and kifunensine are found in enzyme crystal structures. A further 23 ...