Allostery in Drug Discovery

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Pubblicazioni

Functional modulation of PTH1R activation and signalling by RAMP2

Autori: Nemec K, Schihada H, Kleinau G, Zabel U, Grushevskyi OE, Scheerer P, Lohse MJ, Maiellaro I.
Pubblicato in: PNAS, Numero 10916490, 2022, ISSN 1091-6490
Editore: United States National Academy of Sciences
DOI: 10.1073/pnas.2122037119

Alchemical Free Energy Calculations on Membrane-Associated Proteins

Autori: 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
Pubblicato in: Journal of Chemical Theory and Computation, Numero Volume 19; Numero 21, 2023, Pagina/e 7437–7458, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.3c00365

Machine learning approaches in predicting allosteric sites

Autori: Francho Nerín-Fonz, Zoe Cournia
Pubblicato in: Current Opinion in Structural Biology, Numero Volume 85, 2024, Pagina/e 102774, ISSN 0959-440X
Editore: Elsevier BV
DOI: 10.1016/j.sbi.2024.102774

Is the Neuropeptide PEN a Ligand of GPR83?

Autori: Yvonne Giesecke, Vahid Asimi, Valentina Stulberg, Gunnar Kleinau, Patrick Scheerer, Beate Koksch, Carsten Grötzinger
Pubblicato in: International Journal of Molecular Sciences, Numero Volume 24; Numero 20, 2023, Pagina/e 15117, ISSN 1422-0067
Editore: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/ijms242015117

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

Autori: Gunnar Kleinau, Amal Hassan Ali, Franziska Wiechert, Michal Szczepek, Andrea Schmidt, Christian M.T. Spahn, Ines Liebscher, Torsten Schöneberg, Patrick Scheerer
Pubblicato in: Pharmacological Research, Numero Volume 197, 2023, Pagina/e 106971, ISSN 1043-6618
Editore: Academic Press
DOI: 10.1016/j.phrs.2023.106971

SH2db, an information system for the SH2 domain

Autori: Dávid Bajusz, Gáspár Pándy-Szekeres, Ágnes Takács, Elvin D de Araujo, György M Keserű
Pubblicato in: Nucleic Acids Research, Numero Volume 51; Numero W1, 2023, Pagina/e W542–W552, ISSN 0305-1048
Editore: Oxford University Press
DOI: 10.1093/nar/gkad420

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

Autori: Höpfner F, Paisdzior S, Reininghaus N, Sohail I, Scheerer P, Annibale P, Biebermann H, Kühnen P.
Pubblicato in: Life, 2022, ISSN 2075-1729
Editore: MDPI
DOI: 10.3390/life12111793

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

Autori: 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
Pubblicato in: Journal of Medicinal Chemistry, Numero Volume 66; Numero 20, 2023, Pagina/e 14278-14302, ISSN 0022-2623
Editore: American Chemical Society
DOI: 10.1021/acs.jmedchem.3c01319

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

Autori: 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
Pubblicato in: Nature Plants, Numero Volume 9, 2023, Pagina/e 987–1000, ISSN 2055-0278
Editore: Nature Portfolio
DOI: 10.1038/s41477-023-01407-y

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

Autori: 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
Pubblicato in: International Journal of Molecular Sciences, Numero Volume 23; Numero 7, 2022, Pagina/e 3984, ISSN 1422-0067
Editore: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/ijms23073984

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

Autori: Schulze AS, Kleinau G, Krakowsky R, Rochmann D, Das R, Worth CL, Krumbholz P, Scheerer P, Stäubert C
Pubblicato in: iScience, Numero 25890042, 2022, ISSN 2589-0042
Editore: Cell Press
DOI: 10.1016/j.isci.2022.105087

Glycomimetics for the inhibition and modulation of lectins

Autori: Steffen Leusmann, Petra Ménová, Elena Shanin, Alexander Titz, Christoph Rademacher
Pubblicato in: Chemical Society Reviews, Numero Volume 52, 2023, Pagina/e 3663-3740, ISSN 0306-0012
Editore: Royal Society of Chemistry
DOI: 10.1039/d2cs00954d

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

Autori: Jonas Goßen, Rui Pedro Ribeiro, Dirk Bier, Bernd Neumaier, Paolo Carloni, Alejandro Giorgetti, Giulia Rossetti
Pubblicato in: Chemical Science, Numero Volume 14, 2023, Pagina/e 8651-8661, ISSN 2041-6520
Editore: Royal Society of Chemistry
DOI: 10.1039/d3sc02352d

Secondary sites of the C-type lectin-like fold

Autori: Jonathan Lefèbre, Torben Falk, Yunzhan Ning, Christoph Rademacher
Pubblicato in: Chemistry: A European Journal, Numero Volume 30; Numero 30, 2024, Pagina/e e202400660, ISSN 0947-6539
Editore: John Wiley & Sons Ltd.
DOI: 10.1002/chem.202400660

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

Autori: Reininghaus N, Paisdzior S, Höpfner F, Jyrch S, Cetindag C, Scheerer P, Kühnen P, Biebermann H
Pubblicato in: Biomolecules, Numero 2218273X, 2022, ISSN 2218-273X
Editore: MDPI
DOI: 10.3390/biom12081119

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

Autori: 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
Pubblicato in: ACS Chemical Biology, Numero Volume 17; Numero 10, 2022, Pagina/e 2728–2733, ISSN 1554-8929
Editore: American Chemical Society
DOI: 10.1021/acschembio.2c00626

The orchestrated signaling by PI3Kα and PTEN at the membrane interface

Autori: Danai Maria Kotzampasi; Kyriaki Premeti; Alexandra Papafotika; Vasiliki Syropoulou; Savvas Christoforidis; Zoe Cournia; George Leondaritis
Pubblicato in: Computational and Structural Biotechnology Journal, Numero 20, 2022, Pagina/e 5607-5621, ISSN 2001-0370
Editore: Elsevier
DOI: 10.1016/j.csbj.2022.10.007

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

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

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

Autori: Speck D, Kleinau G, Szczepek M, Kwiatkowski D, Catar R, Philippe A, Scheerer P
Pubblicato in: Frontiers in Endocrinology, Numero 16642392, 2022, ISSN 1664-2392
Editore: Frontiers Media
DOI: 10.3389/fendo.2022.880002

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