Allostery in Drug Discovery

Rezultaty

Supervisory Board and Governing Bodies of ALLODD

Project Web presence (Website and Social Media)

Web presence Website and Social Media m3

Publikacje

Functional modulation of PTH1R activation and signalling by RAMP2

Autorzy: Nemec K, Schihada H, Kleinau G, Zabel U, Grushevskyi OE, Scheerer P, Lohse MJ, Maiellaro I.
Opublikowane w: PNAS, Numer 10916490, 2022, ISSN 1091-6490
Wydawca: United States National Academy of Sciences
DOI: 10.1073/pnas.2122037119

Alchemical Free Energy Calculations on Membrane-Associated Proteins

Autorzy: 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
Opublikowane w: Journal of Chemical Theory and Computation, Numer Volume 19; Numer 21, 2023, Strona(/y) 7437–7458, ISSN 1549-9618
Wydawca: American Chemical Society
DOI: 10.1021/acs.jctc.3c00365

Machine learning approaches in predicting allosteric sites

Autorzy: Francho Nerín-Fonz, Zoe Cournia
Opublikowane w: Current Opinion in Structural Biology, Numer Volume 85, 2024, Strona(/y) 102774, ISSN 0959-440X
Wydawca: Elsevier BV
DOI: 10.1016/j.sbi.2024.102774

Is the Neuropeptide PEN a Ligand of GPR83?

Autorzy: Yvonne Giesecke, Vahid Asimi, Valentina Stulberg, Gunnar Kleinau, Patrick Scheerer, Beate Koksch, Carsten Grötzinger
Opublikowane w: International Journal of Molecular Sciences, Numer Volume 24; Numer 20, 2023, Strona(/y) 15117, ISSN 1422-0067
Wydawca: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/ijms242015117

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

Autorzy: Gunnar Kleinau, Amal Hassan Ali, Franziska Wiechert, Michal Szczepek, Andrea Schmidt, Christian M.T. Spahn, Ines Liebscher, Torsten Schöneberg, Patrick Scheerer
Opublikowane w: Pharmacological Research, Numer Volume 197, 2023, Strona(/y) 106971, ISSN 1043-6618
Wydawca: Academic Press
DOI: 10.1016/j.phrs.2023.106971

SH2db, an information system for the SH2 domain

Autorzy: Dávid Bajusz, Gáspár Pándy-Szekeres, Ágnes Takács, Elvin D de Araujo, György M Keserű
Opublikowane w: Nucleic Acids Research, Numer Volume 51; Numer W1, 2023, Strona(/y) W542–W552, ISSN 0305-1048
Wydawca: Oxford University Press
DOI: 10.1093/nar/gkad420

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

Autorzy: Höpfner F, Paisdzior S, Reininghaus N, Sohail I, Scheerer P, Annibale P, Biebermann H, Kühnen P.
Opublikowane w: Life, 2022, ISSN 2075-1729
Wydawca: MDPI
DOI: 10.3390/life12111793

Structural Basis for Highly Selective Class II Alpha Phosphoinositide-3-Kinase Inhibition

Autorzy: Murat Kücükdisli, Hassen Bel-Abed, Davide Cirillo, Wen-Ting Lo, Nina-Louisa Efrém, André Horatscheck, Liudmila Perepelittchenko, Polina Prokofeva, Theresa A. L. Ehret, Silke Radetzki, Martin Neuenschwander, Edgar Specker, Guillaume Médard, Susanne Müller, Stephanie Wilhelm, Bernhard Kuster, Jens Peter von Kries, Volker Haucke, Marc Nazaré
Opublikowane w: Journal of Medicinal Chemistry, Numer Volume 66; Numer 20, 2023, Strona(/y) 14278-14302, ISSN 0022-2623
Wydawca: American Chemical Society
DOI: 10.1021/acs.jmedchem.3c01319

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

Autorzy: 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
Opublikowane w: Nature Plants, Numer Volume 9, 2023, Strona(/y) 987–1000, ISSN 2055-0278
Wydawca: Nature Portfolio
DOI: 10.1038/s41477-023-01407-y

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

Autorzy: 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
Opublikowane w: International Journal of Molecular Sciences, Numer Volume 23; Numer 7, 2022, Strona(/y) 3984, ISSN 1422-0067
Wydawca: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/ijms23073984

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

Autorzy: Schulze AS, Kleinau G, Krakowsky R, Rochmann D, Das R, Worth CL, Krumbholz P, Scheerer P, Stäubert C
Opublikowane w: iScience, Numer 25890042, 2022, ISSN 2589-0042
Wydawca: Cell Press
DOI: 10.1016/j.isci.2022.105087

Glycomimetics for the inhibition and modulation of lectins

Autorzy: Steffen Leusmann, Petra Ménová, Elena Shanin, Alexander Titz, Christoph Rademacher
Opublikowane w: Chemical Society Reviews, Numer Volume 52, 2023, Strona(/y) 3663-3740, ISSN 0306-0012
Wydawca: Royal Society of Chemistry
DOI: 10.1039/d2cs00954d

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

Autorzy: Jonas Goßen, Rui Pedro Ribeiro, Dirk Bier, Bernd Neumaier, Paolo Carloni, Alejandro Giorgetti, Giulia Rossetti
Opublikowane w: Chemical Science, Numer Volume 14, 2023, Strona(/y) 8651-8661, ISSN 2041-6520
Wydawca: Royal Society of Chemistry
DOI: 10.1039/d3sc02352d

Secondary sites of the C-type lectin-like fold

Autorzy: Jonathan Lefèbre, Torben Falk, Yunzhan Ning, Christoph Rademacher
Opublikowane w: Chemistry: A European Journal, Numer Volume 30; Numer 30, 2024, Strona(/y) e202400660, ISSN 0947-6539
Wydawca: John Wiley & Sons Ltd.
DOI: 10.1002/chem.202400660

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

Autorzy: Reininghaus N, Paisdzior S, Höpfner F, Jyrch S, Cetindag C, Scheerer P, Kühnen P, Biebermann H
Opublikowane w: Biomolecules, Numer 2218273X, 2022, ISSN 2218-273X
Wydawca: MDPI
DOI: 10.3390/biom12081119

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

Autorzy: 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
Opublikowane w: ACS Chemical Biology, Numer Volume 17; Numer 10, 2022, Strona(/y) 2728–2733, ISSN 1554-8929
Wydawca: American Chemical Society
DOI: 10.1021/acschembio.2c00626

The orchestrated signaling by PI3Kα and PTEN at the membrane interface

Autorzy: Danai Maria Kotzampasi; Kyriaki Premeti; Alexandra Papafotika; Vasiliki Syropoulou; Savvas Christoforidis; Zoe Cournia; George Leondaritis
Opublikowane w: Computational and Structural Biotechnology Journal, Numer 20, 2022, Strona(/y) 5607-5621, ISSN 2001-0370
Wydawca: Elsevier
DOI: 10.1016/j.csbj.2022.10.007

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

Autorzy: Diego E. Barreto Gomes, Katia Galentino, Marion Sisquellas, Luca Monari, Cédric Bouysset, and Marco Cecchini
Opublikowane w: Journal of Chemical Information and Modeling, 2023, ISSN 1549-960X
Wydawca: ACS Publications
DOI: 10.1021/acs.jcim.2c00919

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

Autorzy: Speck D, Kleinau G, Szczepek M, Kwiatkowski D, Catar R, Philippe A, Scheerer P
Opublikowane w: Frontiers in Endocrinology, Numer 16642392, 2022, ISSN 1664-2392
Wydawca: Frontiers Media
DOI: 10.3389/fendo.2022.880002

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