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Biomedical Engineering and Bioengineering Commons

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Chemical and Biological Engineering Publications

2012

Docking

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Full-Text Articles in Biomedical Engineering and Bioengineering

Docking Studies On Glycoside Hydrolase Family 47 Endoplasmic Reticulum Α-(1→2)-Mannosidase I To Elucidate The Pathway To The Substrate Transition State, Chandrika Mulakala, Wim Nerinckx, Peter J. Reilly Sep 2012

Docking Studies On Glycoside Hydrolase Family 47 Endoplasmic Reticulum Α-(1→2)-Mannosidase I To Elucidate The Pathway To The Substrate Transition State, Chandrika Mulakala, Wim Nerinckx, Peter J. Reilly

Chemical and Biological Engineering Publications

α-(1→2)-Mannosidase I from the endoplasmic reticulum (ERManI), a Family 47 glycoside hydrolase, is a key enzyme in the N-glycan synthesis pathway. Catalytic-domain crystal structures of yeast and human ERMan1s have been determined, the former with a hydrolytic product and the latter without ligands, with the inhibitors 1-deoxymannojirimycin and kifunensine, and with a thiodisaccharide substrate analog. Both inhibitors were bound at the base of the funnel-shaped active site as the unusual 1C4 conformer, while the substrate analog glycon is a 3S1 conformer. In the current study, AutoDock was used to dock α-d-mannopyranosyl-(1 ...