Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes
Schiebel, Johannes, Gaspari, Roberto, Wulsdorf, Tobias, Ngo, Khang, Sohn, Christian, Schrader, Tobias E., Cavalli, Andrea, Ostermann, Andreas, Heine, Andreas, Klebe, Gerhard
Published in Nature communications (03.09.2018)
Published in Nature communications (03.09.2018)
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Journal Article
High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits
Schiebel, Johannes, Krimmer, Stefan G., Röwer, Karine, Knörlein, Anna, Wang, Xiaojie, Park, Ah Young, Stieler, Martin, Ehrmann, Frederik R., Fu, Kan, Radeva, Nedyalka, Krug, Michael, Huschmann, Franziska U., Glöckner, Steffen, Weiss, Manfred S., Mueller, Uwe, Klebe, Gerhard, Heine, Andreas
Published in Structure (London) (02.08.2016)
Published in Structure (London) (02.08.2016)
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Journal Article
Screening, Growing, and Validation by Catalog: Using Synthetic Intermediates from Natural Product Libraries to Discover Fragments for an Aspartic Protease Through Crystallography
Huschmann, Franziska U, Mueller, Janis, Metz, Alexander, Ruf, Moritz, Senst, Johanna, Glinca, Serghei, Schiebel, Johannes, Heine, Andreas, Klebe, Gerhard
Published in Crystals (Basel) (01.09.2024)
Published in Crystals (Basel) (01.09.2024)
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Journal Article
FadA5 a Thiolase from Mycobacterium tuberculosis: A Steroid-Binding Pocket Reveals the Potential for Drug Development against Tuberculosis
Schaefer, Christin M., Lu, Rui, Nesbitt, Natasha M., Schiebel, Johannes, Sampson, Nicole S., Kisker, Caroline
Published in Structure (London) (06.01.2015)
Published in Structure (London) (06.01.2015)
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Journal Article
One Question, Multiple Answers: Biochemical and Biophysical Screening Methods Retrieve Deviating Fragment Hit Lists
Schiebel, Johannes, Radeva, Nedyalka, Köster, Helene, Metz, Alexander, Krotzky, Timo, Kuhnert, Maren, Diederich, Wibke E., Heine, Andreas, Neumann, Lars, Atmanene, Cedric, Roecklin, Dominique, Vivat-Hannah, Valérie, Renaud, Jean-Paul, Meinecke, Robert, Schlinck, Nina, Sitte, Astrid, Popp, Franziska, Zeeb, Markus, Klebe, Gerhard
Published in ChemMedChem (01.09.2015)
Published in ChemMedChem (01.09.2015)
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Journal Article
How a Fragment Draws Attention to Selectivity Discriminating Features between the Related Proteases Trypsin and Thrombin
Sandner, Anna, Ngo, Khang, Schiebel, Johannes, Pizarroso, Angela Ilse Marca, Schmidt, Linda, Wenzel, Benjamin, Steinmetzer, Torsten, Ostermann, Andreas, Heine, Andreas, Klebe, Gerhard
Published in Journal of medicinal chemistry (11.02.2021)
Published in Journal of medicinal chemistry (11.02.2021)
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Journal Article
Six Biophysical Screening Methods Miss a Large Proportion of Crystallographically Discovered Fragment Hits: A Case Study
Schiebel, Johannes, Radeva, Nedyalka, Krimmer, Stefan G, Wang, Xiaojie, Stieler, Martin, Ehrmann, Frederik R, Fu, Kan, Metz, Alexander, Huschmann, Franziska U, Weiss, Manfred S, Mueller, Uwe, Heine, Andreas, Klebe, Gerhard
Published in ACS chemical biology (17.06.2016)
Published in ACS chemical biology (17.06.2016)
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Journal Article
Charges Shift Protonation: Neutron Diffraction Reveals that Aniline and 2‐Aminopyridine Become Protonated Upon Binding to Trypsin
Schiebel, Johannes, Gaspari, Roberto, Sandner, Anna, Ngo, Khang, Gerber, Hans‐Dieter, Cavalli, Andrea, Ostermann, Andreas, Heine, Andreas, Klebe, Gerhard
Published in Angewandte Chemie International Edition (18.04.2017)
Published in Angewandte Chemie International Edition (18.04.2017)
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Journal Article
Rational Optimization of Drug-Target Residence Time: Insights from Inhibitor Binding to the Staphylococcus aureus FabI Enzyme–Product Complex
Chang, Andrew, Schiebel, Johannes, Yu, Weixuan, Bommineni, Gopal R, Pan, Pan, Baxter, Michael V, Khanna, Avinash, Sotriffer, Christoph A, Kisker, Caroline, Tonge, Peter J
Published in Biochemistry (Easton) (18.06.2013)
Published in Biochemistry (Easton) (18.06.2013)
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Journal Article
High-throughput crystallographic fragment screening for drug discovery
Metz, Alexander, Huschmann, Franziska, Schiebel, Johannes, Müller, Uwe, Weiss, Manfred, Heine, Andreas, Klebe, Gerhard
Published in Acta crystallographica. Section A, Foundations and advances (22.08.2018)
Published in Acta crystallographica. Section A, Foundations and advances (22.08.2018)
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Journal Article
Rational Design of Broad Spectrum Antibacterial Activity Based on a Clinically Relevant Enoyl-Acyl Carrier Protein (ACP) Reductase Inhibitor
Schiebel, Johannes, Chang, Andrew, Shah, Sonam, Lu, Yang, Liu, Li, Pan, Pan, Hirschbeck, Maria W., Tareilus, Mona, Eltschkner, Sandra, Yu, Weixuan, Cummings, Jason E., Knudson, Susan E., Bommineni, Gopal R., Walker, Stephen G., Slayden, Richard A., Sotriffer, Christoph A., Tonge, Peter J., Kisker, Caroline
Published in The Journal of biological chemistry (06.06.2014)
Published in The Journal of biological chemistry (06.06.2014)
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Journal Article
Structural Basis for the Recognition of Mycolic Acid Precursors by KasA, a Condensing Enzyme and Drug Target from Mycobacterium Tuberculosis
Schiebel, Johannes, Kapilashrami, Kanishk, Fekete, Agnes, Bommineni, Gopal R., Schaefer, Christin M., Mueller, Martin J., Tonge, Peter J., Kisker, Caroline
Published in The Journal of biological chemistry (22.11.2013)
Published in The Journal of biological chemistry (22.11.2013)
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Journal Article
A False‐Positive Screening Hit in Fragment‐Based Lead Discovery: Watch out for the Red Herring
Cramer, Jonathan, Schiebel, Johannes, Wulsdorf, Tobias, Grohe, Kristof, Najbauer, Eszter Eva, Ehrmann, Frederik R., Radeva, Nedyalka, Zitzer, Nina, Linne, Uwe, Linser, Rasmus, Heine, Andreas, Klebe, Gerhard
Published in Angewandte Chemie International Edition (06.02.2017)
Published in Angewandte Chemie International Edition (06.02.2017)
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Journal Article
Correlating Drug-Target Kinetics and In vivo Pharmacodynamics: Long Residence Time Inhibitors of the FabI Enoyl-ACP Reductase
Daryaee, Fereidoon, Chang, Andrew, Schiebel, Johannes, Lu, Yang, Zhang, Zhuo, Kapilashrami, Kanishk, Walker, Stephen G, Kisker, Caroline, Sotriffer, Christoph A, Fisher, Stewart L, Tonge, Peter J
Published in Chemical science (Cambridge) (01.01.2016)
Published in Chemical science (Cambridge) (01.01.2016)
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Journal Article
An Ordered Water Channel in Staphylococcus aureus FabI: Unraveling the Mechanism of Substrate Recognition and Reduction
Schiebel, Johannes, Chang, Andrew, Merget, Benjamin, Bommineni, Gopal R, Yu, Weixuan, Spagnuolo, Lauren A, Baxter, Michael V, Tareilus, Mona, Tonge, Peter J, Kisker, Caroline, Sotriffer, Christoph A
Published in Biochemistry (Easton) (17.03.2015)
Published in Biochemistry (Easton) (17.03.2015)
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Journal Article
FadA5 a thiolase from Mycobacterium tuberculosis - a unique steroid-binding pocket reveals the potential for drug development against tuberculosis
Schaefer, Christin M., Lu, Rui, Nesbitt, Natasha M., Schiebel, Johannes, Sampson, Nicole S., Kisker, Caroline
Published in Structure (London) (04.12.2014)
Published in Structure (London) (04.12.2014)
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Journal Article
Active Site Mapping of an Aspartic Protease by Multiple Fragment Crystal Structures: Versatile Warheads To Address a Catalytic Dyad
Radeva, Nedyalka, Schiebel, Johannes, Wang, Xiaojie, Krimmer, Stefan G, Fu, Kan, Stieler, Martin, Ehrmann, Frederik R, Metz, Alexander, Rickmeyer, Thomas, Betz, Michael, Winquist, Johan, Park, Ah Young, Huschmann, Franziska U, Weiss, Manfred S, Mueller, Uwe, Heine, Andreas, Klebe, Gerhard
Published in Journal of medicinal chemistry (10.11.2016)
Published in Journal of medicinal chemistry (10.11.2016)
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Journal Article