Gerhard Klebe

Publication Activity (10 Years)

Years Active: 2016-2024
Publications (10 Years): 42

Top Topics

Binding Protein

Structure Activity Relationship

Crystal Structure

Molecular Dynamics

Top Venues

ACS chemical biology

Journal of medicinal chemistry

Angewandte Chemie (International ed. in English)

This page only lists publications with an associated author ORCID identifier.

Publications

Roman W Lange, Konstantin Bloch, Miriam Ruth Heindl, Jan Wollenhaupt, Manfred S Weiss, Katharina Häussermann, Gerhard Klebe, Franco H Falcone, Eva Böttcher-Friebertshäuser, Sven O Dahms, Torsten Steinmetzer
Fragment-Based Design, Synthesis, and Characterization of Aminoisoindole-Derived Furin Inhibitors. ChemMedChem 19 (9) (2024)
Roman W Lange, Konstantin Bloch, Miriam Ruth Heindl, Jan Wollenhaupt, Manfred S Weiss, Katharina Häussermann, Gerhard Klebe, Franco H Falcone, Eva Böttcher-Friebertshäuser, Sven O Dahms, Torsten Steinmetzer
Fragment-Based Design, Synthesis, and Characterization of Aminoisoindole-Derived Furin Inhibitors. ChemMedChem (2024)
Jonathan Pletzer-Zelgert, Christiane Ehrt, Inken Fender, Axel Griewel, Florian Flachsenberg, Gerhard Klebe, Matthias Rarey
LifeSoaks: a tool for analyzing solvent channels in protein crystals and obstacles for soaking experiments. Acta crystallographica. Section D, Structural biology (2023)
Marina Gárdonyi, Christian Hasewinkel, Johanna Wallbaum, Jan Wollenhaupt, Manfred S Weiss, Gerhard Klebe, Klaus Reuter, Andreas Heine
Crystallographic Fragment Screening on the Shigella Type III Secretion System Chaperone IpgC. ACS omega 8 (48) (2023)
Manfred S Weiss, Jan Wollenhaupt, Galen J Correy, Brian K Shoichet, Andreas Heine, Gerhard Klebe, Tobias Krojer, Marjolein Thunissen, Nicholas M Pearce
Of problems and opportunities-How to treat and how to not treat crystallographic fragment screening data. Protein science : a publication of the Protein Society 31 (9) (2022)
Andreas Nguyen, Gerd Gemmecker, Charlotte A Softley, Levon D Movsisyan, Toni Pfaffeneder, Andreas Heine, Klaus Reuter, François Diederich, Michael Sattler, Gerhard Klebe
19 F-NMR Unveils the Ligand-Induced Conformation of a Catalytically Inactive Twisted Homodimer of tRNA-Guanine Transglycosylase. ACS chemical biology 17 (7) (2022)
Janis Müller, Raphael Klein, Olga Tarkhanova, Anastasiia Gryniukova, Petro Borysko, Stefan Merkl, Moritz Ruf, Alexander Neumann, Marcus Gastreich, Yurii S Moroz, Gerhard Klebe, Serghei Glinca
Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces. Journal of medicinal chemistry 65 (23) (2022)
Maurice Sebastiani, Christina Behrens, Stefanie Dörr, Hans Dieter Gerber, Rania Benazza, Oscar Hernandez-Alba, Sarah Cianférani, Gerhard Klebe, Andreas Heine, Klaus Reuter
Structural and Biochemical Investigation of the Heterodimeric Murine tRNA-Guanine Transglycosylase. ACS chemical biology 17 (8) (2022)
Anna Sandner, Khang Ngo, Johannes Schiebel, Angela Ilse Marca Pizarroso, Linda Schmidt, Benjamin Wenzel, Torsten Steinmetzer, Andreas Ostermann, Andreas Heine, Gerhard Klebe
How a Fragment Draws Attention to Selectivity Discriminating Features between the Related Proteases Trypsin and Thrombin. Journal of medicinal chemistry 64 (3) (2021)
Dzung Nguyen, Xiulan Xie, Stephan Jakobi, Felix Terwesten, Alexander Metz, T X Phong Nguyen, Vitalii A Palchykov, Andreas Heine, Klaus Reuter, Gerhard Klebe
Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface. ACS chemical biology 16 (6) (2021)
Tobias Hüfner-Wulsdorf, Gerhard Klebe
Mapping Water Thermodynamics on Drug Candidates via Molecular Building Blocks: a Strategy to Improve Ligand Design and Rationalize SAR. Journal of medicinal chemistry 64 (8) (2021)
Dzung Nguyen, Dinar Abdullin, Caspar A Heubach, Toni Pfaffeneder, Andreas Nguyen, Andreas Heine, Klaus Reuter, François Diederich, Olav Schiemann, Gerhard Klebe
Unraveling a Ligand-Induced Twist of a Homodimeric Enzyme by Pulsed Electron-Electron Double Resonance. Angewandte Chemie (International ed. in English) 60 (43) (2021)
Alexander Metz, Jan Wollenhaupt, Steffen Glöckner, Niki Messini, Simon Huber, Tatjana Barthel, Ahmed Merabet, Hans Dieter Gerber, Andreas Heine, Gerhard Klebe, Manfred S Weiss
Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking. Acta crystallographica. Section D, Structural biology 77 (Pt 9) (2021)
Engi Hassaan, Christoph Hohn, Frederik R Ehrmann, F Wieland Goetzke, Levon Movsisyan, Tobias Hüfner-Wulsdorf, Maurice Sebastiani, Adrian Härtsch, Klaus Reuter, François Diederich, Gerhard Klebe
Fragment Screening Hit Draws Attention to a Novel Transient Pocket Adjacent to the Recognition Site of the tRNA-Modifying Enzyme TGT. Journal of medicinal chemistry 63 (13) (2020)
Andreas Nguyen, Dzung Nguyen, Tran Xuan Phong Nguyen, Maurice Sebastiani, Stefanie Dörr, Oscar Hernandez-Alba, François Debaene, Sarah Cianférani, Andreas Heine, Gerhard Klebe, Klaus Reuter
The Importance of Charge in Perturbing the Aromatic Glue Stabilizing the Protein-Protein Interface of Homodimeric tRNA-Guanine Transglycosylase. ACS chemical biology 15 (11) (2020)
Barbara Wienen-Schmidt, Matthias Oebbeke, Khang Ngo, Andreas Heine, Gerhard Klebe
Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses. ChemMedChem 16 (1) (2020)
Tobias Hüfner-Wulsdorf, Gerhard Klebe
Protein-Ligand Complex Solvation Thermodynamics: Development, Parameterization, and Testing of GIST-Based Solvent Functionals. Journal of chemical information and modeling 60 (3) (2020)
Martin Stieler, Christian Büchold, Marisa Schmitt, Andreas Heine, Martin Hils, Ralf Pasternack, Gerhard Klebe
Structure-Based Design of FXIIIa-Blockers: Addressing a Transient Hydrophobic Pocket in the Active Site of FXIIIa. ChemMedChem 15 (10) (2020)
Tobias Hüfner-Wulsdorf, Gerhard Klebe
Role of Water Molecules in Protein-Ligand Dissociation and Selectivity Discrimination: Analysis of the Mechanisms and Kinetics of Biomolecular Solvation Using Molecular Dynamics. Journal of chemical information and modeling 60 (3) (2020)
Matthias Oebbeke, Christof Siefker, Björn Wagner, Andreas Heine, Gerhard Klebe
Fragment Binding to Kinase Hinge: If Charge Distribution and Local pKa Shifts Mislead Popular Bioisosterism Concepts. Angewandte Chemie (International ed. in English) 60 (1) (2020)
Steffen Glöckner, Khang Ngo, Christoph P Sager, Tobias Hüfner-Wulsdorf, Andreas Heine, Gerhard Klebe
Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors. ACS chemical biology 15 (3) (2020)
Khang Ngo, Chelsey Collins-Kautz, Stefan Gerstenecker, Björn Wagner, Andreas Heine, Gerhard Klebe
Protein-Induced Change in Ligand Protonation during Trypsin and Thrombin Binding: Hint on Differences in Selectivity Determinants of Both Proteins? Journal of medicinal chemistry 63 (6) (2020)
Engi Hassaan, Per-Olof Eriksson, Stefan Geschwindner, Andreas Heine, Gerhard Klebe
Fragments as Novel Starting Points for tRNA-Guanine Transglycosylase Inhibitors Found by Alternative Screening Strategies. ChemMedChem 15 (3) (2020)
Tobias Hüfner-Wulsdorf, Gerhard Klebe
Advancing GIST-Based Solvent Functionals through Multiobjective Optimization of Solvent Enthalpy and Entropy Scoring Terms. Journal of chemical information and modeling 60 (12) (2020)
Lena Münzker, Joy Kristin Petrick, Christian Schleberger, Damien Clavel, Irina Cornaciu, Rainer Wilcken, José A Márquez, Gerhard Klebe, Andreas L Marzinzik, Wolfgang Jahnke
Fragment-Based Discovery of Non-bisphosphonate Binders of Trypanosoma brucei Farnesyl Pyrophosphate Synthase. Chembiochem : a European journal of chemical biology 21 (21) (2020)
Anna Sandner, Tobias Hüfner-Wulsdorf, Andreas Heine, Torsten Steinmetzer, Gerhard Klebe
Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding. Journal of medicinal chemistry 62 (21) (2019)
Janis Müller, Romina A Kirschner, Jan-Philipp Berndt, Tobias Wulsdorf, Alexander Metz, Radim Hrdina, Peter Richard Schreiner, Armin Geyer, Gerhard Klebe
Diamondoid Amino Acid-Based Peptide Kinase A Inhibitor Analogues. ChemMedChem 14 (6) (2019)
Barbara Wienen-Schmidt, Denis Schmidt, Hans-Dieter Gerber, Andreas Heine, Holger Gohlke, Gerhard Klebe
Surprising Non-Additivity of Methyl Groups in Drug-Kinase Interaction. ACS chemical biology 14 (12) (2019)
Barbara Wienen-Schmidt, Tobias Wulsdorf, Hendrik R A Jonker, Krishna Saxena, Denis Kudlinzki, Verena Linhard, Sridhar Sreeramulu, Andreas Heine, Harald Schwalbe, Gerhard Klebe
On the Implication of Water on Fragment-to-Ligand Growth in Kinase Binding Thermodynamics. ChemMedChem 13 (18) (2018)
Barbara Wienen-Schmidt, Hendrik R A Jonker, Tobias Wulsdorf, Hans-Dieter Gerber, Krishna Saxena, Denis Kudlinzki, Sridhar Sreeramulu, Giacomo Parigi, Claudio Luchinat, Andreas Heine, Harald Schwalbe, Gerhard Klebe
Paradoxically, Most Flexible Ligand Binds Most Entropy-Favored: Intriguing Impact of Ligand Flexibility and Solvation on Drug-Kinase Binding. Journal of medicinal chemistry 61 (14) (2018)
Varsha R Jumde, Milon Mondal, Robin M Gierse, M Yagiz Unver, Francesca Magari, Roos C W van Lier, Andreas Heine, Gerhard Klebe, Anna Katharina Herta Hirsch
Design and Synthesis of Bioisosteres of Acylhydrazones as Stable Inhibitors of the Aspartic Protease Endothiapepsin. ChemMedChem 13 (21) (2018)
Christina Behrens, Inna Biela, Stéphanie Petiot-Bécard, Thomas Botzanowski, Sarah Cianférani, Christoph P Sager, Gerhard Klebe, Andreas Heine, Klaus Reuter
Homodimer Architecture of QTRT2, the Noncatalytic Subunit of the Eukaryotic tRNA-Guanine Transglycosylase. Biochemistry 57 (26) (2018)
Frederik Rainer Ehrmann, Jorna Kalim, Toni Pfaffeneder, Bruno Bernet, Christoph Hohn, Elisabeth Schäfer, Thomas Botzanowski, Sarah Cianférani, Andreas Heine, Klaus Reuter, François Diederich, Gerhard Klebe
Swapping Interface Contacts in the Homodimeric tRNA-Guanine Transglycosylase: An Option for Functional Regulation. Angewandte Chemie (International ed. in English) 57 (32) (2018)
Jonathan Cramer, Stefan G Krimmer, Andreas Heine, Gerhard Klebe
Paying the Price of Desolvation in Solvent-Exposed Protein Pockets: Impact of Distal Solubilizing Groups on Affinity and Binding Thermodynamics in a Series of Thermolysin Inhibitors. Journal of medicinal chemistry 60 (13) (2017)
Johannes Schiebel, Roberto Gaspari, Anna Sandner, Khang Ngo, Hans-Dieter Gerber, Andrea Cavalli, Andreas Ostermann, Andreas Heine, Gerhard Klebe
Charges Shift Protonation: Neutron Diffraction Reveals that Aniline and 2-Aminopyridine Become Protonated Upon Binding to Trypsin. Angewandte Chemie (International ed. in English) 56 (17) (2017)
Chris Rechlin, Frithjof Scheer, Felix Terwesten, Tobias Wulsdorf, Ewa Pol, Veronica Fridh, Philipp Toth, Wibke E Diederich, Andreas Heine, Gerhard Klebe
Price for Opening the Transient Specificity Pocket in Human Aldose Reductase upon Ligand Binding: Structural, Thermodynamic, Kinetic, and Computational Analysis. ACS chemical biology 12 (5) (2017)
Jonathan Cramer, Johannes Schiebel, Tobias Wulsdorf, Kristof Grohe, Eszter Eva Najbauer, Frederik R Ehrmann, Nedyalka Radeva, Nina Zitzer, Uwe Linne, Rasmus Linser, Andreas Heine, Gerhard Klebe
A False-Positive Screening Hit in Fragment-Based Lead Discovery: Watch out for the Red Herring. Angewandte Chemie (International ed. in English) 56 (7) (2017)
Frederik Rainer Ehrmann, Johann Stojko, Alexander Metz, François Debaene, Luzi Jakob Barandun, Andreas Heine, François Diederich, Sarah Cianférani, Klaus Reuter, Gerhard Klebe
Soaking suggests "alternative facts": Only co-crystallization discloses major ligand-induced interface rearrangements of a homodimeric tRNA-binding protein indicating a novel mode-of-inhibition. PloS one 12 (4) (2017)
Stefan G Krimmer, Jonathan Cramer, Johannes Schiebel, Andreas Heine, Gerhard Klebe
How Nothing Boosts Affinity: Hydrophobic Ligand Binding to the Virtually Vacated S1' Pocket of Thermolysin. Journal of the American Chemical Society 139 (30) (2017)
Eggert H Rühmann, Melinda Rupp, Michael Betz, Andreas Heine, Gerhard Klebe
Boosting Affinity by Correct Ligand Preorganization for the S2 Pocket of Thrombin: A Study by Isothermal Titration Calorimetry, Molecular Dynamics, and High-Resolution Crystal Structures. ChemMedChem 11 (3) (2016)
Milon Mondal, Nedyalka Radeva, Hugo Fanlo-Virgós, Sijbren Otto, Gerhard Klebe, Anna Katharina Herta Hirsch
Fragment Linking and Optimization of Inhibitors of the Aspartic Protease Endothiapepsin: Fragment-Based Drug Design Facilitated by Dynamic Combinatorial Chemistry. Angewandte Chemie (International ed. in English) 55 (32) (2016)
Jonathan Cramer, Stefan G Krimmer, Veronica Fridh, Tobias Wulsdorf, Robert Karlsson, Andreas Heine, Gerhard Klebe
Elucidating the Origin of Long Residence Time Binding for Inhibitors of the Metalloprotease Thermolysin. ACS chemical biology 12 (1) (2016)