G. Klebe - Publications, H-index & Citations

Crystallographic Fragment Screening on the Shigella Type III Secretion System Chaperone IpgC

IF3.4

2024-03-11

OAAI

Lange, Roman W.; Bloch, Konstantin; Heindl, Miriam Ruth; Wollenhaupt, Jan; Weiss, Manfred S.; Brandstetter, Hans; Klebe, Gerhard; Falcone, Franco H.; Boettcher-Friebertshaeuser, Eva; Dahms, Sven O.; Steinmetzer, Torsten

ACS OMEGA

IF4.3

2023-11-20

OAAI

Gardonyi, Marina; Hasewinkel, Christian; Wallbaum, Johanna; Wollenhaupt, Jan; Weiss, Manfred S.; Klebe, Gerhard; Reuter, Klaus; Heine, Andreas

Mutational Studies of Aldose Reductase to Trace a Transient Pocket Opening and to Explain Ligand Affinity Cliffs

Pose, duplicate, then elaborate: Steps towards increased affinity for inhibitors targeting the specificity surface of the Pim-1 kinase

IF3.4

2023-07-05

OAAI

Klee, Lea-Sophie; Gardonyi, Marina; Huefner, Tobias; Heine, Andreas; Klebe, Gerhard

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

IF5.9

2023-01-01

PREAI

Heyder, Lukas; Hochban, Phil M. M.; Taylor, Corey; Chevillard, Florent; Siefker, Christof; Iking, Christian; Borchardt, Hannes; Aigner, Achim; Klebe, Gerhard; Heine, Andreas; Kolb, Peter; Diederich, Wibke E.

Magnet for the Needle in Haystack: Crystal Structure First Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces

Structural and Biochemical Investigation of the Heterodimeric Murine tRNA-Guanine Transglycosylase

IF6.8

2022-09-07

PREAI

Mueller, Janis; Klein, Raphael; Tarkhanova, Olga; Gryniukova, Anastasiia; Borysko, Petro; Merkl, Stefan; Ruf, Moritz; Neumann, Alexander; Gastreich, Marcus; Moroz, Yurii S.; Klebe, Gerhard; Glinca, Serghei

19F-NMR Unveils the Ligand-Induced Conformation of a Catalytically Inactive Twisted Homodimer of tRNA-Guanine Transglycosylase

IF3.8

2022-07-11

OAAI

Sebastiani, Maurice; Behrens, Christina; Doerr, Stefanie; Gerber, Hans-Dieter; Benazza, Rania; Hernandez-Alba, Oscar; Cianferani, Sarah; Klebe, Gerhard; Heine, Andreas; Reuter, Klaus

Unraveling a Ligand-Induced Twist of a Homodimeric Enzyme by Pulsed Electron-Electron Double Resonance

IF3.8

2022-06-28

PREAI

Nguyen, Andreas; Gemmecker, Gerd; Softley, Charlotte A.; Movsisyan, Levon D.; Pfaffeneder, Toni; Heine, Andreas; Reuter, Klaus; Diederich, Francois; Sattler, Michael; Klebe, Gerhard

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

IF16.9

2021-09-21

OAAI

Dzung Nguyen; Abdullin, Dinar; Heubach, Caspar A.; Pfaffeneder, Toni; Nguyen, Andreas; Heine, Andreas; Reuter, Klaus; Diederich, Francois; Schiemann, Olav; Klebe, Gerhard

OFF-State-Specific Inhibition of the Proprotein Convertase Furin

Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface

IF3.8

2021-08-20

OAAI

Dahms, Sven O.; Haider, Tanja; Klebe, Gerhard; Steinmetzer, Torsten; Brandstetter, Hans

Mapping Water Thermodynamics on Drug Candidates via Molecular Building Blocks: a Strategy to Improve Ligand Design and Rationalize SAR

IF3.8

2021-06-03

PREAI

Dzung Nguyen; Xie, Xiulan; Jakobi, Stephan; Terwesten, Felix; Metz, Alexander; Nguyen, T. X. Phong; Palchykov, Vitalii A.; Heine, Andreas; Reuter, Klaus; Klebe, Gerhard

The Basicity Makes the Difference: Improved Canavanine-Derived Inhibitors of the Proprotein Convertase Furin

IF6.8

2021-04-02

PREAI

Huefner-Wulsdorf, Tobias; Klebe, Gerhard

ACS MEDICINAL CHEMISTRY LETTERS

IF4

2021-02-09

OAAI

van, Thuy Van Lam; Heindl, Miriam Ruth; Schlutt, Christine; Boettcher-Friebertshaeuser, Eva; Bartenschlager, Ralf; Klebe, Gerhard; Brandstetter, Hans; Dahms, Sven O.; Steinmetzer, Torsten

How a Fragment Draws Attention to Selectivity Discriminating Features between the Related Proteases Trypsin and Thrombin

Advancing GIST-Based Solvent Functionals through Multiobjective Optimization of Solvent Enthalpy and Entropy Scoring Terms

IF6.8

2021-01-20

PREAI

Sandner, Anna; Ngo, Khang; Schiebel, Johannes; Pizarroso, Angela Ilse Marca; Schmidt, Linda; Wenzel, Benjamin; Steinmetzer, Torsten; Ostermann, Andreas; Heine, Andreas; Klebe, Gerhard

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2020-12-02

PREAI

Huefner-Wulsdorf, Tobias; Klebe, Gerhard

The Importance of Charge in Perturbing the Aromatic Glue Stabilizing the Protein-Protein Interface of Homodimeric tRNA-Guanine Transglycosylase

Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses

IF3.8

2020-11-09

OAAI

Nguyen, Andreas; Dzung Nguyen; Tran Xuan Phong Nguyen; Sebastiani, Maurice; Doerr, Stefanie; Hernandez-Alba, Oscar; Debaene, Francois; Cianferani, Sarah; Heine, Andreas; Klebe, Gerhard; Reuter, Klaus

Fragment Screening Hit Draws Attention to a Novel Transient Pocket Adjacent to the Recognition Site of the tRNA-Modifying Enzyme TGT

IF3.4

2020-10-30

OAAI

Wienen-Schmidt, Barbara; Oebbeke, Matthias; Ngo, Khang; Heine, Andreas; Klebe, Gerhard

Structure-Based Design of FXIIIa-Blockers: Addressing a Transient Hydrophobic Pocket in the Active Site of FXIIIa

IF6.8

2020-06-09

PREAI

Hassaan, Engi; Hohn, Christoph; Ehrmann, Frederik R.; Goetzke, F. Wieland; Movsisyan, Levon; Huefner-Wulsdorf, Tobias; Sebastiani, Maurice; Hartsch, Adrian; Reuter, Klaus; Diederich, Francois; Klebe, Gerhard