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research article
Molecular Simulations Highlight the Role of Metals in Catalysis and Inhibition of Type II Topoisomerase
Type II topoisomerase (topoII) is a metalloenzyme targeted by clinical antibiotics and anticancer agents. Here, we integrate existing structural data with molecular simulation and propose a model for the yet uncharacterized structure of the reactant state of topoII. This model describes a canonical two-metal-ion mechanism and suggests how the metals could rearrange at the catalytic pocket during enzymatic turnover, explaining also experimental evidence for topoII inhibition. These results call for further experimental validation.
Type
research article
Web of Science ID
WOS:000315018300001
Authors
Publication date
2013
Publisher
Published in
Volume
9
Issue
2
Start page
857
End page
862
Peer reviewed
REVIEWED
EPFL units
Available on Infoscience
March 28, 2013
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