Allostery in Drug Discovery

Project Information

ALLODD

Grant agreement ID: 956314

DOI 10.3030/956314

EC signature date 28 May 2021

Start date 1 September 2021

End date 31 August 2025

Funded under

• EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions

Total cost € 3 627 680,76

EU contribution € 3 627 680,76

Coordinated by

IDRYMA IATROVIOLOGIKON EREUNON AKADEMIAS ATHINON
Greece

Deliverables

Other (1)

Supervisory Board and Governing Bodies of ALLODD

Websites, patent fillings, videos etc. (1)

Project Web presence (Website and Social Media)

Web presence Website and Social Media m3

Publications

Peer reviewed articles (19)

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

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

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

Author(s): 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
Published in: Journal of Medicinal Chemistry, Issue Volume 66; Issue 20, 2023, Page(s) 14278-14302, ISSN 0022-2623
Publisher: American Chemical Society
DOI: 10.1021/acs.jmedchem.3c01319

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