J
J. Schiebel
Researcher at University of Marburg
Publications - 15
Citations - 458
J. Schiebel is an academic researcher from University of Marburg. The author has contributed to research in topics: Endothiapepsin & Fragment-based lead discovery. The author has an hindex of 10, co-authored 15 publications receiving 339 citations. Previous affiliations of J. Schiebel include Istituto Italiano di Tecnologia.
Papers
More filters
Journal ArticleDOI
Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes.
J. Schiebel,Roberto Gaspari,Tobias Wulsdorf,K. Ngo,Christian Sohn,Tobias E. Schrader,Andrea Cavalli,Andreas Ostermann,Andreas Heine,Gerhard Klebe +9 more
TL;DR: High resolution X-ray and neutron diffraction structures of uncomplexed and inhibitor bound trypsin are presented that provide insights into the geometry of H-bonds in the active site of the enzyme and molecular dynamics simulations reveal the kinetics of ligand binding induced desolvation.
Journal ArticleDOI
Six Biophysical Screening Methods Miss a Large Proportion of Crystallographically Discovered Fragment Hits: A Case Study.
J. Schiebel,Nedyalka Radeva,S.G. Krimmer,Xiaojie Wang,Martin Stieler,F.R. Ehrmann,Kan Fu,Alexander Metz,Franziska U. Huschmann,Franziska U. Huschmann,Manfred S. Weiss,Uwe Mueller,Andreas Heine,Gerhard Klebe +13 more
TL;DR: It is concluded that the frequently applied biophysical prescreening filters deteriorate the number of possible X-ray hits while only the immediate use of crystallography enables exhaustive retrieval of a maximum of fragment structures, which represent a rich source guiding hit-to-lead- to-drug evolution.
Journal ArticleDOI
High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
J. Schiebel,S.G. Krimmer,Karine Röwer,Anna Knörlein,Xiaojie Wang,Ah Young Park,Martin Stieler,F.R. Ehrmann,Kan Fu,Nedyalka Radeva,Michael Krug,Franziska U. Huschmann,Franziska U. Huschmann,Steffen Glöckner,Manfred S. Weiss,Uwe Mueller,Gerhard Klebe,Andreas Heine +17 more
TL;DR: To enable fast and reliable hit identification, an automated refinement pipeline is designed that will inspire the development of optimized tools facilitating the successful application of fragment-based methods.
Journal ArticleDOI
One Question, Multiple Answers: Biochemical and Biophysical Screening Methods Retrieve Deviating Fragment Hit Lists.
J. Schiebel,Nedyalka Radeva,Helene Köster,Alexander Metz,Timo Krotzky,Maren Kuhnert,Wibke E. Diederich,Andreas Heine,Lars Neumann,Cédric Atmanene,Dominique Roecklin,Valerie Vivat-Hannah,Jean‐Paul Renaud,Robert Meinecke,Nina Schlinck,Astrid Sitte,Franziska Popp,Markus Zeeb,Gerhard Klebe +18 more
TL;DR: While the combined results of these screening methods retrieve 10 of the 11 crystal structures originally predicted by the biochemical assay, the mutual overlap of individual hit lists is surprisingly low, highlighting that each technique operates on different biophysical principles and conditions.
Journal ArticleDOI
FadA5 a Thiolase from Mycobacterium tuberculosis: A Steroid-Binding Pocket Reveals the Potential for Drug Development against Tuberculosis
TL;DR: Structural comparisons to human thiolases revealed that it should be possible to target FadA5 specifically, and the steroid-bound structure provides a solid basis for the development of inhibitors against FAdA5.