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Allostery in Drug Discovery

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Publications

Identification of the Allosteric Binding Site for Thiazolopyrimidine on the C-Type Lectin Langerin

Author(s): Zhang, Hengxi; Modenutti, Carlos; Nekkanti, Yelha Phani Kumar; Denis, Maxime; Bermejo, Iris A.; Lefèbre, Jonathan; Che, Kateryna; Kim, Dongyoon; Kagelmacher, Marten; Kurzbach, Dennis; Nazaré, Marc; Rademacher, Christoph; 0000-0001-8864-4852; 0000-0001-6455-2136; 0000-0002-1602-2330; 0000-0001-7082-7239
Published in: ACS Chemical Biology, Issue 17, 2022, Page(s) 2728–2733, ISSN 1554-8929
Publisher: American Chemical Society
DOI: 10.17169/refubium-37426

Functional modulation of PTH1R activation and signalling by RAMP2

Author(s): Nemec K, Schihada H, Kleinau G, Zabel U, Grushevskyi OE, Scheerer P, Lohse MJ, Maiellaro I.
Published in: PNAS, Issue 10916490, 2022, ISSN 1091-6490
Publisher: United States National Academy of Sciences
DOI: 10.1073/pnas.2122037119

Alchemical Free Energy Calculations on Membrane-Associated Proteins

Author(s): Michail Papadourakis, Hryhory Sinenka, Pierre Matricon, Jérôme Hénin, Grace Brannigan, Laura Pérez-Benito, Vineet Pande, Herman van Vlijmen, Chris de Graaf, Francesca Deflorian, Gary Tresadern, Marco Cecchini, Zoe Cournia
Published in: Journal of Chemical Theory and Computation, Issue Volume 19; Issue 21, 2023, Page(s) 7437–7458, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.3c00365

Machine learning approaches in predicting allosteric sites

Author(s): Francho Nerín-Fonz, Zoe Cournia
Published in: Current Opinion in Structural Biology, Issue Volume 85, 2024, Page(s) 102774, ISSN 0959-440X
Publisher: Elsevier BV
DOI: 10.1016/j.sbi.2024.102774

Molecular Effects of Auto-Antibodies on Angiotensin II Type 1 Receptor Signaling and Cell Proliferation

Author(s): Aurélie Philippe; Gunnar Kleinau; Jason Gruner; Sumin Wu; Daniel Postpieszala; David Speck; Harald Heidecke; Simon Dowell; Gabriela Riemekasten; Peter Hildebrand; Julian Kamhieh-Milz; Rusan Catar; Michal Szczepek; Duska Dragun; Patrick Scheerer
Published in: International Journal of Molecular Sciences; Volume 23; Issue 7; Pages: 3984, Issue 14220067, 2022, ISSN 1422-0067
Publisher: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/ijms23073984

Is the Neuropeptide PEN a Ligand of GPR83?

Author(s): Yvonne Giesecke, Vahid Asimi, Valentina Stulberg, Gunnar Kleinau, Patrick Scheerer, Beate Koksch, Carsten Grötzinger
Published in: International Journal of Molecular Sciences, Issue Volume 24; Issue 20, 2023, Page(s) 15117, ISSN 1422-0067
Publisher: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/ijms242015117

Intramolecular activity regulation of adhesion GPCRs in light of recent structural and evolutionary information

Author(s): Gunnar Kleinau, Amal Hassan Ali, Franziska Wiechert, Michal Szczepek, Andrea Schmidt, Christian M.T. Spahn, Ines Liebscher, Torsten Schöneberg, Patrick Scheerer
Published in: Pharmacological Research, Issue Volume 197, 2023, Page(s) 106971, ISSN 1043-6618
Publisher: Academic Press
DOI: 10.1016/j.phrs.2023.106971

SH2db, an information system for the SH2 domain

Author(s): Dávid Bajusz, Gáspár Pándy-Szekeres, Ágnes Takács, Elvin D de Araujo, György M Keserű
Published in: Nucleic Acids Research, Issue Volume 51; Issue W1, 2023, Page(s) W542–W552, ISSN 0305-1048
Publisher: Oxford University Press
DOI: 10.1093/nar/gkad420

Evaluation of Pharmacological Rescue of Melanocortin-4 Receptor Nonsense Mutations by Aminoglycoside

Author(s): Höpfner F, Paisdzior S, Reininghaus N, Sohail I, Scheerer P, Annibale P, Biebermann H, Kühnen P.
Published in: Life, 2022, ISSN 2075-1729
Publisher: MDPI
DOI: 10.3390/life12111793

Structure of the actively translating plant 80S ribosome at 2.2 Å resolution

Author(s): Julia Smirnova, Justus Loerke, Gunnar Kleinau, Andrea Schmidt, Jörg Bürger, Etienne H. Meyer, Thorsten Mielke, Patrick Scheerer, Ralph Bock, Christian M. T. Spahn, Reimo Zoschke
Published in: Nature Plants, Issue Volume 9, 2023, Page(s) 987–1000, ISSN 2055-0278
Publisher: Nature Portfolio
DOI: 10.1038/s41477-023-01407-y

Molecular Effects of Auto-Antibodies on Angiotensin II Type 1 Receptor Signaling and Cell Proliferation

Author(s): Aurélie Philippe, Gunnar Kleinau, Jason Jannis Gruner, Sumin Wu, Daniel Postpieszala, David Speck, Harald Heidecke, Simon J. Dowell, Gabriela Riemekasten, Peter W. Hildebrand, Julian Kamhieh-Milz, Rusan Catar, Michal Szczepek, Duska Dragun, Patrick Scheerer
Published in: International Journal of Molecular Sciences, Issue Volume 23; Issue 7, 2022, Page(s) 3984, ISSN 1422-0067
Publisher: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/ijms23073984

Evolutionary analyses reveal immune cell receptor GPR84 as a conserved receptor for bacteria-derived molecules

Author(s): Schulze AS, Kleinau G, Krakowsky R, Rochmann D, Das R, Worth CL, Krumbholz P, Scheerer P, Stäubert C
Published in: iScience, Issue 25890042, 2022, ISSN 2589-0042
Publisher: Cell Press
DOI: 10.1016/j.isci.2022.105087

Glycomimetics for the inhibition and modulation of lectins

Author(s): Steffen Leusmann, Petra Ménová, Elena Shanin, Alexander Titz, Christoph Rademacher
Published in: Chemical Society Reviews, Issue Volume 52, 2023, Page(s) 3663-3740, ISSN 0306-0012
Publisher: Royal Society of Chemistry
DOI: 10.1039/d2cs00954d

AI-based identification of therapeutic agents targeting GPCRs: introducing ligand type classifiers and systems biology

Author(s): Jonas Goßen, Rui Pedro Ribeiro, Dirk Bier, Bernd Neumaier, Paolo Carloni, Alejandro Giorgetti, Giulia Rossetti
Published in: Chemical Science, Issue Volume 14, 2023, Page(s) 8651-8661, ISSN 2041-6520
Publisher: Royal Society of Chemistry
DOI: 10.1039/d3sc02352d

Secondary sites of the C-type lectin-like fold

Author(s): Jonathan Lefèbre, Torben Falk, Yunzhan Ning, Christoph Rademacher
Published in: Chemistry: A European Journal, Issue Volume 30; Issue 30, 2024, Page(s) e202400660, ISSN 0947-6539
Publisher: John Wiley & Sons Ltd.
DOI: 10.1002/chem.202400660

A Setmelanotide-like Effect at MC4R Is Achieved by MC4R Dimer Separation

Author(s): Reininghaus N, Paisdzior S, Höpfner F, Jyrch S, Cetindag C, Scheerer P, Kühnen P, Biebermann H
Published in: Biomolecules, Issue 2218273X, 2022, ISSN 2218-273X
Publisher: MDPI
DOI: 10.3390/biom12081119

Identification of the Allosteric Binding Site for Thiazolopyrimidine on the C-Type Lectin Langerin

Author(s): Hengxi Zhang, Carlos Modenutti, Yelha Phani Kumar Nekkanti, Maxime Denis, Iris A. Bermejo, Jonathan Lefèbre, Kateryna Che, Dongyoon Kim, Marten Kagelmacher, Dennis Kurzbach, Marc Nazaré, Christoph Rademacher
Published in: ACS Chemical Biology, Issue Volume 17; Issue 10, 2022, Page(s) 2728–2733, ISSN 1554-8929
Publisher: American Chemical Society
DOI: 10.1021/acschembio.2c00626

The orchestrated signaling by PI3Kα and PTEN at the membrane interface

Author(s): Danai Maria Kotzampasi; Kyriaki Premeti; Alexandra Papafotika; Vasiliki Syropoulou; Savvas Christoforidis; Zoe Cournia; George Leondaritis
Published in: Computational and Structural Biotechnology Journal, Issue 20, 2022, Page(s) 5607-5621, ISSN 2001-0370
Publisher: Elsevier
DOI: 10.1016/j.csbj.2022.10.007

ChemFlow─From 2D Chemical Libraries to Protein–Ligand Binding Free Energies

Author(s): Diego E. Barreto Gomes, Katia Galentino, Marion Sisquellas, Luca Monari, Cédric Bouysset, and Marco Cecchini
Published in: Journal of Chemical Information and Modeling, 2023, ISSN 1549-960X
Publisher: ACS Publications
DOI: 10.1021/acs.jcim.2c00919

Angiotensin and Endothelin Receptor Structures With Implications for Signaling Regulation and Pharmacological Targeting

Author(s): Speck D, Kleinau G, Szczepek M, Kwiatkowski D, Catar R, Philippe A, Scheerer P
Published in: Frontiers in Endocrinology, Issue 16642392, 2022, ISSN 1664-2392
Publisher: Frontiers Media
DOI: 10.3389/fendo.2022.880002

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