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An assessment of catalytic residue 3D ensembles for the prediction of enzyme function

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Merkl, Rainer ; Žváček, Clemens ; Heizinger, Leonhard ; Friedrichs, Gerald
Date of publication of this fulltext: 14 Dec 2015 09:15


Background The central element of each enzyme is the catalytic site, which commonly catalyzes a single biochemical reaction with high specificity. It was unclear to us how often sites that catalyze the same or highly similar reactions evolved on different, i. e. non-homologous protein folds and how similar their 3D poses are. Both similarities are key criteria for assessing the usability of pose ...


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