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Title: Molecular dynamics simulations on the complexes of glucoamylase II (471) from Asgergillus awamori var. X100 with 1-deoxynojirimycin and lentiginosine
Authors: F., Cardona
A., Goti
A., Brandi
M., Scarselli
Niccolai, Neri 
Mangani, Stefano 
Keywords: lentiginosine; crystal structure; glucoamylase; inhibitor
Issue Date: 1997
Project: None 
Molecular dynamics (MD) simulations on the complexes of glucoamylase II (471) from Aspergillus awamori var. X100 with two powerful inhibitors, 1-deoxynojirimycin and (+)-lentiginosine, have been performed, in order to build a model for these complexes in solution and to clarify the structure-activity relationship. MD calculations were carried out for 105 ps, over a 15 Angstrom sphere centered on the inhibitors. A 8 Angstrom residue-based cut-off was used, and the calculations were performed with explicit inclusion of solvent molecules. The MD structure of the complex 1-deoxynojirimycin-glucoamylase shows only minor deviations from the available X-ray structure. The MD structure of the complex of (+)-lentiginosine-glucoamylase, obtained by docking the inhibitor into the active site, suggests us a suitable orientation for the molecule into the enzyme cavity, which can rationalize the high inhibition activity found for (+)-lentiginosine towards amyloglucosidase from A. niger.
ISSN: 0948-5023
DOI: 10.1007/s008940050037
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