Identification of promiscuous ene-reductase activity by mining structural databases using active site constellations

@inproceedings{Steinkellner2014IdentificationOP,
  title={Identification of promiscuous ene-reductase activity by mining structural databases using active site constellations},
  author={Georg Steinkellner and Christian C. Gruber and Tea Pavkov-Keller and Alexandra Binter and Kerstin Steiner and Christoph K Winkler and Andrzej Łyskowski and Orsolya Schwamberger and Monika Oberer and Helmut Schwab and Kurt Faber and Peter Macheroux and Karl Gruber},
  booktitle={Nature communications},
  year={2014}
}
The exploitation of catalytic promiscuity and the application of de novo design have recently opened the access to novel, non-natural enzymatic activities. Here we describe a structural bioinformatic method for predicting catalytic activities of enzymes based on three-dimensional constellations of functional groups in active sites ('catalophores'). As a proof-of-concept we identify two enzymes with predicted promiscuous ene-reductase activity (reduction of activated C-C double bonds) and… CONTINUE READING