Allostery in Drug Discovery

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Publicaciones

Functional modulation of PTH1R activation and signalling by RAMP2

Autores: Nemec K, Schihada H, Kleinau G, Zabel U, Grushevskyi OE, Scheerer P, Lohse MJ, Maiellaro I.
Publicado en: PNAS, Edición 10916490, 2022, ISSN 1091-6490
Editor: United States National Academy of Sciences
DOI: 10.1073/pnas.2122037119

Alchemical Free Energy Calculations on Membrane-Associated Proteins

Autores: 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
Publicado en: Journal of Chemical Theory and Computation, Edición Volume 19; Edición 21, 2023, Página(s) 7437–7458, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.3c00365

Machine learning approaches in predicting allosteric sites

Autores: Francho Nerín-Fonz, Zoe Cournia
Publicado en: Current Opinion in Structural Biology, Edición Volume 85, 2024, Página(s) 102774, ISSN 0959-440X
Editor: Elsevier BV
DOI: 10.1016/j.sbi.2024.102774

Is the Neuropeptide PEN a Ligand of GPR83?

Autores: Yvonne Giesecke, Vahid Asimi, Valentina Stulberg, Gunnar Kleinau, Patrick Scheerer, Beate Koksch, Carsten Grötzinger
Publicado en: International Journal of Molecular Sciences, Edición Volume 24; Edición 20, 2023, Página(s) 15117, ISSN 1422-0067
Editor: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/ijms242015117

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

Autores: Gunnar Kleinau, Amal Hassan Ali, Franziska Wiechert, Michal Szczepek, Andrea Schmidt, Christian M.T. Spahn, Ines Liebscher, Torsten Schöneberg, Patrick Scheerer
Publicado en: Pharmacological Research, Edición Volume 197, 2023, Página(s) 106971, ISSN 1043-6618
Editor: Academic Press
DOI: 10.1016/j.phrs.2023.106971

SH2db, an information system for the SH2 domain

Autores: Dávid Bajusz, Gáspár Pándy-Szekeres, Ágnes Takács, Elvin D de Araujo, György M Keserű
Publicado en: Nucleic Acids Research, Edición Volume 51; Edición W1, 2023, Página(s) W542–W552, ISSN 0305-1048
Editor: Oxford University Press
DOI: 10.1093/nar/gkad420

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

Autores: Höpfner F, Paisdzior S, Reininghaus N, Sohail I, Scheerer P, Annibale P, Biebermann H, Kühnen P.
Publicado en: Life, 2022, ISSN 2075-1729
Editor: MDPI
DOI: 10.3390/life12111793

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

Autores: 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
Publicado en: Journal of Medicinal Chemistry, Edición Volume 66; Edición 20, 2023, Página(s) 14278-14302, ISSN 0022-2623
Editor: American Chemical Society
DOI: 10.1021/acs.jmedchem.3c01319

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

Autores: 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
Publicado en: Nature Plants, Edición Volume 9, 2023, Página(s) 987–1000, ISSN 2055-0278
Editor: Nature Portfolio
DOI: 10.1038/s41477-023-01407-y

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

Autores: 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
Publicado en: International Journal of Molecular Sciences, Edición Volume 23; Edición 7, 2022, Página(s) 3984, ISSN 1422-0067
Editor: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/ijms23073984

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

Autores: Schulze AS, Kleinau G, Krakowsky R, Rochmann D, Das R, Worth CL, Krumbholz P, Scheerer P, Stäubert C
Publicado en: iScience, Edición 25890042, 2022, ISSN 2589-0042
Editor: Cell Press
DOI: 10.1016/j.isci.2022.105087

Glycomimetics for the inhibition and modulation of lectins

Autores: Steffen Leusmann, Petra Ménová, Elena Shanin, Alexander Titz, Christoph Rademacher
Publicado en: Chemical Society Reviews, Edición Volume 52, 2023, Página(s) 3663-3740, ISSN 0306-0012
Editor: Royal Society of Chemistry
DOI: 10.1039/d2cs00954d

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

Autores: Jonas Goßen, Rui Pedro Ribeiro, Dirk Bier, Bernd Neumaier, Paolo Carloni, Alejandro Giorgetti, Giulia Rossetti
Publicado en: Chemical Science, Edición Volume 14, 2023, Página(s) 8651-8661, ISSN 2041-6520
Editor: Royal Society of Chemistry
DOI: 10.1039/d3sc02352d

Secondary sites of the C-type lectin-like fold

Autores: Jonathan Lefèbre, Torben Falk, Yunzhan Ning, Christoph Rademacher
Publicado en: Chemistry: A European Journal, Edición Volume 30; Edición 30, 2024, Página(s) e202400660, ISSN 0947-6539
Editor: John Wiley & Sons Ltd.
DOI: 10.1002/chem.202400660

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

Autores: Reininghaus N, Paisdzior S, Höpfner F, Jyrch S, Cetindag C, Scheerer P, Kühnen P, Biebermann H
Publicado en: Biomolecules, Edición 2218273X, 2022, ISSN 2218-273X
Editor: MDPI
DOI: 10.3390/biom12081119

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

Autores: 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
Publicado en: ACS Chemical Biology, Edición Volume 17; Edición 10, 2022, Página(s) 2728–2733, ISSN 1554-8929
Editor: American Chemical Society
DOI: 10.1021/acschembio.2c00626

The orchestrated signaling by PI3Kα and PTEN at the membrane interface

Autores: Danai Maria Kotzampasi; Kyriaki Premeti; Alexandra Papafotika; Vasiliki Syropoulou; Savvas Christoforidis; Zoe Cournia; George Leondaritis
Publicado en: Computational and Structural Biotechnology Journal, Edición 20, 2022, Página(s) 5607-5621, ISSN 2001-0370
Editor: Elsevier
DOI: 10.1016/j.csbj.2022.10.007

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

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

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

Autores: Speck D, Kleinau G, Szczepek M, Kwiatkowski D, Catar R, Philippe A, Scheerer P
Publicado en: Frontiers in Endocrinology, Edición 16642392, 2022, ISSN 1664-2392
Editor: Frontiers Media
DOI: 10.3389/fendo.2022.880002

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