Publications

Abel AC, Mühlethaler T, Dessin C, Schachtsiek T, Sammet B, Sharpe T, et al.
Bridging the maytansine and vinca sites: Cryptophycins target β-tubulin's T5-loop
Journal of Biological Chemistry. 2024; 300(6): 107363 (10 pp.). https://doi.org/10.1016/j.jbc.2024.107363
DORA PSI

Aksu M, Kumar P, Güttler T, Taxer W, Gregor K, Mußil B, et al.
Nanobodies to multiple spike variants and inhalation of nanobody-containing aerosols neutralize SARS-CoV-2 in cell culture and hamsters
Antiviral Research. 2024; 221: 105778 (21 pp.). https://doi.org/10.1016/j.antiviral.2023.105778
DORA PSI

Baltgalvis KA, Lamb KN, Symons KT, Wu CC, Hoffman MA, Snead AN, et al.
Chemoproteomic discovery of a covalent allosteric inhibitor of WRN helicase
Nature. 2024; 629(8011): 435-442. https://doi.org/10.1038/s41586-024-07318-y
DORA PSI

Butini S, Grether U, Jung KM, Ligresti A, Allarà M, Postmus AGJ, et al.
Development of potent and selective monoacylglycerol lipase inhibitors. SARs, structural analysis, and biological characterization
Journal of Medicinal Chemistry. 2024; 67(3): 1758-1782. https://doi.org/10.1021/acs.jmedchem.3c01278
DORA PSI

Carney DW, Leffler AE, Bell JA, Chandrasinghe AS, Cheng C, Chang E, et al.
Exploiting high-energy hydration sites for the discovery of potent peptide aldehyde inhibitors of the SARS-CoV-2 main protease with cellular antiviral activity
Bioorganic and Medicinal Chemistry. 2024; 103: 117577 (27 pp.). https://doi.org/10.1016/j.bmc.2023.117577
DORA PSI

DeRatt LG, Zhang Z, Pietsch C, Cisar JS, Zhang X, Wang W, et al.
Discovery of JNJ-74856665: a novel isoquinolinone DHODH inhibitor for the treatment of AML
Journal of Medicinal Chemistry. 2024; 67: 11254-11272. https://doi.org/10.1021/acs.jmedchem.4c00809
DORA PSI

DeRatt LG, Pietsch EC, Cisar JS, Jacoby E, Kazmi F, Matico R, et al.
Discovery of alternative binding poses through fragment-based identification of DHODH inhibitors
ACS Medicinal Chemistry Letters. 2024; 15(3): 381-387. https://doi.org/10.1021/acsmedchemlett.3c00543
DORA PSI

Ferretti S, Hamon J, de Kanter R, Scheufler C, Andraos-Rey R, Barbe S, et al.
Discovery of WRN inhibitor HRO761 with synthetic lethality in MSI cancers
Nature. 2024; 629(8011): 443-449. https://doi.org/10.1038/s41586-024-07350-y
DORA PSI

Gehl M, Demmer U, Ermler U, Shima S
Mutational and structural studies of (βα)₈-barrel fold methylene-tetrahydropterin reductases utilizing a common catalytic mechanism
Protein Science. 2024; 33(6): e5018 (18 pp.). https://doi.org/10.1002/pro.5018
DORA PSI

Huppertz M-C, Wilhelm J, Grenier V, Schneider MW, Falt T, Porzberg N, et al.
Recording physiological history of cells with chemical labeling
Science. 2024; 383(6685): 890-897. https://doi.org/10.1126/science.adg0812
DORA PSI

Kageji H, Momose T, Nagamoto Y, Togashi N, Yasumatsu I, Nishikawa Y, et al.
Synthesis, activity, and their relationships of 2,4-diaminonicotinamide derivatives as EGFR inhibitors targeting C797S mutation
Bioorganic and Medicinal Chemistry Letters. 2024; 98: 129575 (7 pp.). https://doi.org/10.1016/j.bmcl.2023.129575
DORA PSI

Kawano S, Kawada MI, Fukushima S, Arai Y, Shibata T, Miyano SW
Antitumor activity of Tasurgratinib as an orally available FGFR1-3 inhibitor in Cholangiocarcinoma models with FGFR2-fusion
Anticancer Research. 2024; 44(6): 2393-2406. https://doi.org/10.21873/anticanres.17046
DORA PSI

Kotschy J, Söldner B, Singh H, Vasa SK, Linser R
Microsecond timescale conformational dynamics of a small-molecule ligand within the active site of a protein
Angewandte Chemie International Edition. 2024; 63(5): e202313947 (6 pp.). https://doi.org/10.1002/anie.202313947
DORA PSI

Kozicka Z, Suchyta DJ, Focht V, Kempf G, Petzold G, Jentzsch M, et al.
Design principles for cyclin K molecular glue degraders
Nature Chemical Biology. 2024; 20(1): 93-102. https://doi.org/10.1038/s41589-023-01409-z
DORA PSI

Langer LM, Kurscheidt K, Basquin J, Bonneau F, Iermak I, Basquin C, et al.
UPF1 helicase orchestrates mutually exclusive interactions with the SMG6 endonuclease and UPF2
Nucleic Acids Research. 2024; 52(10): 6036-6048. https://doi.org/10.1093/nar/gkae323
DORA PSI

McCarver S, Hanna L, Samant A, Thompson AA, Seierstad M, Saha A, et al.
Structure-based optimization of selective and brain penetrant CK1δ inhibitors for the treatment of circadian disruptions
ACS Medicinal Chemistry Letters. 2024; 15(4): 486-492. https://doi.org/10.1021/acsmedchemlett.3c00523
DORA PSI

Meibom D, Wasnaire P, Beyer K, Broehl A, Cancho-Grande Y, Elowe N, et al.
BAY-9835: discovery of the first orally bioavailable ADAMTS7 inhibitor
Journal of Medicinal Chemistry. 2024; 67(4): 2907-2940. https://doi.org/10.1021/acs.jmedchem.3c02036
DORA PSI

Porfetye AT, Stege P, Rebollido-Rios R, Hoffmann D, Schrader T, Vetter IR
How Do molecular tweezers bind to proteins? Lessons from X-ray crystallography
Molecules. 2024; 29(8): 1764. https://doi.org/10.3390/molecules29081764
DORA PSI

Schmidt M, Grethe C, Recknagel S, Kipka GM, Klink N, Gersch M
N-cyanopiperazines as specific covalent inhibitors of the deubiquitinating enzyme UCHL1
Angewandte Chemie International Edition. 2024; 63(12): e202318849 (10 pp.). https://doi.org/10.1002/anie.202318849
DORA PSI

Shevalev R, Bischof L, Sapegin A, Bunev A, Olga G'eva, Kantin G, et al.
Discovery and characterization of potent spiro-isoxazole-based cereblon ligands with a novel binding mode
European Journal of Medicinal Chemistry. 2024; 270: 116328 (10 pp.). https://doi.org/10.1016/j.ejmech.2024.116328
DORA PSI

Solà Colom M, Fu Z, Gunkel P, Güttler T, Trakhanov S, Srinivasan V, et al.
A checkpoint function for Nup98 in nuclear pore formation suggested by novel inhibitory nanobodies
EMBO Journal. 2024; 43(11): 2198-2232. https://doi.org/10.1038/s44318-024-00081-w
DORA PSI

Teuber A, Schulz T, Fletcher BS, Gontla R, Mühlenberg T, Zischinsky M-L, et al.
Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA
Nature Communications. 2024; 15(1): 63 (11 pp.). https://doi.org/10.1038/s41467-023-44376-8
DORA PSI

Thoma G, Miltz W, Srinivas H, Penno CA, Kiffe M, Gajewska M, et al.
Structure-guided elaboration of a fragment-like hit into an orally efficacious leukotriene A4 hydrolase inhibitor
Journal of Medicinal Chemistry. 2024; 67(6): 5093-5108. https://doi.org/10.1021/acs.jmedchem.4c00290
DORA PSI

Toledo-Patiño S, Goetz SK, Shanmugaratnam S, Höcker B, Farías-Rico JA
Molecular handcraft of a well-folded protein chimera
FEBS Letters. 2024; 598(11): 1375-1386. https://doi.org/10.1002/1873-3468.14856
DORA PSI

Vulpetti A, Rondeau JM, Bellance MH, Blank J, Boesch R, Boettcher A, et al.
Ligandability assessment of IL-1β by integrated hit identification approaches
Journal of Medicinal Chemistry. 2024; 67: 8141-8160. https://doi.org/10.1021/acs.jmedchem.4c00240
DORA PSI

Abe-Sato K, Tabuse H, Kanazawa H, Kamitani M, Endo M, Tokura S, et al.
Structure-based optimization and biological evaluation of potent and selective MMP-7 inhibitors for kidney fibrosis
Journal of Medicinal Chemistry. 2023; 66(21): 14653-14668. https://doi.org/10.1021/acs.jmedchem.3c01166
DORA PSI

Adam S, Zheng D, Klein A, Volz C, Mullen W, Shirran SL, et al.
Unusual peptide-binding proteins guide pyrroloindoline alkaloid formation in crocagin biosynthesis
Nature Chemistry. 2023; 15(4): 560-568. https://doi.org/10.1038/s41557-023-01153-w
DORA PSI

Alper P, Betschart C, André C, Boulay T, Cheng D, Deane J, et al.
Discovery of the TLR7/8 antagonist MHV370 for treatment of systemic autoimmune diseases
ACS Medicinal Chemistry Letters. 2023; 14(8): 1054-1062. https://doi.org/10.1021/acsmedchemlett.3c00136
DORA PSI

Berneburg I, Stumpf M, Velten A-S, Rahlfs S, Przyborski J, Becker K, et al.
Structure of Leishmania donovani 6-phosphogluconate dehydrogenase and inhibition by phosphine gold(I) complexes: a potential approach to leishmaniasis treatment
International Journal of Molecular Sciences. 2023; 24(10): 8615 (20 pp.). https://doi.org/10.3390/ijms24108615
DORA PSI

Blum A, Dorsch D, Linde N, Brandstetter S, Buchstaller H-P, Busch M, et al.
Identification of M4205 - a highly selective inhibitor of KIT mutations for treatment of unresectable metastatic or recurrent gastrointestinal stromal tumors
Journal of Medicinal Chemistry. 2023; 66(4): 2386-2395. https://doi.org/10.1021/acs.jmedchem.2c00851
DORA PSI

Boland C, Huang C-Y, Shanker Kaki S, Wang M, Olieric V, Caffrey M
Se-MAG is a convenient additive for experimental phasing and structure determination of membrane proteins crystallised by the lipid cubic phase (in meso) method
Crystals. 2023; 13(9): 1402 (20 pp.). https://doi.org/10.3390/cryst13091402
DORA PSI

Bothe U, Günther J, Nubbemeyer R, Siebeneicher H, Ring S, Bömer U, et al.
Discovery of IRAK4 Inhibitors BAY1834845 (Zabedosertib) and BAY1830839
Journal of Medicinal Chemistry. 2023; 67: 1125-1242. https://doi.org/10.1021/acs.jmedchem.3c01714
DORA PSI

Buchstaller H-P, Sala-Hojman A, Leiendecker M, Albers J, Anlauf U, Berges N, et al.
Discovery of cycloalkyl[c]thiophenes as novel scaffolds for hypoxia-inducible factor-2α inhibitors
Journal of Medicinal Chemistry. 2023; 66(13): 8666-8686. https://doi.org/10.1021/acs.jmedchem.3c00332
DORA PSI

Bührmann M, Kallepu S, Warmuth JD, Wiese JN, Ehrt C, Vatheuer H, et al.
FRAGTORY: pharmacophore-focused design, synthesis, and evaluation of an sp³-enriched fragment library
Journal of Medicinal Chemistry. 2023; 66(9): 6297-6314. https://doi.org/10.1021/acs.jmedchem.3c00187
DORA PSI

Chen X-R, Poudel L, Hong Z, Johnen P, Katti S, Tripathi A, et al.
Mechanisms by which small molecules of diverse chemotypes arrest Sec14 lipid transfer activity
Journal of Biological Chemistry. 2023; 299(2): 102861 (21 pp.). https://doi.org/10.1016/j.jbc.2022.102861
DORA PSI

Claff T, Schlegel JG, Voss JH, Vaaßen VJ, Weiße RH, Cheng RKY, et al.
Crystal structure of adenosine A_2A receptor in complex with clinical candidate Etrumadenant reveals unprecedented antagonist interaction
Communications Chemistry. 2023; 6(1): 106 (10 pp.). https://doi.org/10.1038/s42004-023-00894-6
DORA PSI

Cumming JG, Kreis L, Kühne H, Wermuth R, Vercruysse M, Kramer C, et al.
Discovery of a series of indane-containing NBTIs with activity against multidrug-resistant gram-negative pathogens
ACS Medicinal Chemistry Letters. 2023; 14(7): 993-998. https://doi.org/10.1021/acsmedchemlett.3c00187
DORA PSI

Demin S, Peschiulli A, Velter AI, Vos A, De Boeck B, Miller B, et al.
Macrocyclic carbon-linked pyrazoles as novel inhibitors of MCL-1
ACS Medicinal Chemistry Letters. 2023; 14(7): 955-961. https://doi.org/10.1021/acsmedchemlett.3c00141
DORA PSI

Dietl A, Wellach K, Mahadevan P, Mertes N, Winter SL, Kutsch T, et al.
Structures of an unusual 3-hydroxyacyl dehydratase (FabZ) from a ladderane-producing organism with an unexpected substrate preference
Journal of Biological Chemistry. 2023; 299(5): 104602 (15 pp.). https://doi.org/10.1016/j.jbc.2023.104602
DORA PSI

Dillenberger M, Werner A-D, Velten A-S, Rahlfs S, Becker K, Fritz-Wolf K
Structural analysis of Plasmodium falciparum hexokinase provides novel information about catalysis due to a Plasmodium-specific insertion
International Journal of Molecular Sciences. 2023; 24(16): 12739 (20 pp.). https://doi.org/10.3390/ijms241612739
DORA PSI

Duan J, Hemschemeier A, Burr DJ, Stripp ST, Hofmann E, Happe T
Cyanide binding to [FeFe]-hydrogenase stabilizes the alternative configuration of the proton transfer pathway
Angewandte Chemie International Edition. 2023; 62(7): e202216903 (4 pp.). https://doi.org/10.1002/anie.202216903
DORA PSI

Dunbar KL, Perlatti B, Liu N, Cornelius A, Mummau D, Chiang Y-M, et al.
Resistance gene–guided genome mining reveals the roseopurpurins as inhibitors of cyclin-dependent kinases
Proceedings of the National Academy of Sciences of the United States of America PNAS. 2023; 120(48): e2310522120 (10 pp.). https://doi.org/10.1073/pnas.2310522120
DORA PSI

Duvall JR, Thomas JD, Bukhalid RA, Catcott KC, Bentley KW, Collins SD, et al.
Discovery and optimization of a STING agonist platform for application in antibody drug conjugates
Journal of Medicinal Chemistry. 2023; 66(15): 10715-10733. https://doi.org/10.1021/acs.jmedchem.3c00907
DORA PSI

Ebenhoch R, Bauer M, Romig H, Gottschling D, Kley JT, Heine N, et al.
Crystal structures of human and mouse ketohexokinase provide a structural basis for species- and isoform-selective inhibitor design
Acta Crystallographica Section D: Structural Biology. 2023; 79(10): 871-880. https://doi.org/10.1107/S2059798323006137
DORA PSI

Fedir B, Yannick M, Marco M, Patrizia F, Catherine Z, Frédéric V, et al.
N‐terminal β‐strand in YAP is critical for stronger binding to scalloped relative to TEAD transcription factor
Protein Science. 2023; 32(1): e4545 (13 pp.). https://doi.org/10.1002/pro.4545
DORA PSI

Fischman S, Levin I, Rondeau J-M, Štrajbl M, Lehmann S, Huber T, et al.
"Redirecting an anti-IL-1β antibody to bind a new, unrelated and computationally predicted epitope on hIL-17A"
Communications Biology. 2023; 6(1): 997 (13 pp.). https://doi.org/10.1038/s42003-023-05369-x
DORA PSI

Gehl M, Demmer U, Ermler U, Shima S
Crystal structure of FAD-independent methylene-tetrahydrofolate reductase from Mycobacterium hassiacum
Proteins. 2023; 91(9): 1329-1340. https://doi.org/10.1002/prot.26504
DORA PSI

Goebel L, Kirschner T, Koska S, Rai A, Janning P, Maffini S, et al.
Targeting oncogenic KRasG13C with nucleotide-based covalent inhibitors
eLife. 2023; 12: e82184 (22 pp.). https://doi.org/10.7554/elife.82184
DORA PSI

Grädler U, Schwarz D, Wegener A, Eichhorn T, Bandeiras TM, Freitas MC, et al.
Biophysical and structural characterization of the impacts of MET phosphorylation on tepotinib binding
Journal of Biological Chemistry. 2023; 299(11): 105328 (14 pp.). https://doi.org/10.1016/j.jbc.2023.105328
DORA PSI

Guerlavais V, Sawyer TK, Carvajal L, Chang YS, Graves B, Ren J-G, et al.
Discovery of sulanemadlin (ALRN-6924), the first cell-permeating, stabilized α-helical peptide in clinical development
Journal of Medicinal Chemistry. 2023; 66(14): 9401-9417. https://doi.org/10.1021/acs.jmedchem.3c00623
DORA PSI

Heim C, Spring A-K, Kirchgäßner S, Schwarzer D, Hartmann MD
Cereblon neo-substrate binding mimics the recognition of the cyclic imide degron
Biochemical and Biophysical Research Communications. 2023; 646: 30-35. https://doi.org/10.1016/j.bbrc.2023.01.051
DORA PSI

Hellweg L, Edenhofer A, Barck L, Huppertz MC, Frei MS, Tarnawski M, et al.
A general method for the development of multicolor biosensors with large dynamic ranges
Nature Chemical Biology. 2023; 19: 1147-1157. https://doi.org/10.1038/s41589-023-01350-1
DORA PSI

Hiemstra IH, Santegoets KCM, Janmaat ML, De Goeij BECG, Ten Hagen W, van Dooremalen S, et al.
Preclinical anti-tumour activity of HexaBody-CD38, a next-generation CD38 antibody with superior complement-dependent cytotoxic activity
EBioMedicine. 2023; 93: 104663 (19 pp.). https://doi.org/10.1016/j.ebiom.2023.104663
DORA PSI

Hommel U, Hurth K, Rondeau J-M, Vulpetti A, Ostermeier D, Boettcher A, et al.
Discovery of a selective and biologically active low-molecular weight antagonist of human interleukin-1β
Nature Communications. 2023; 14(1): 5497 (13 pp.). https://doi.org/10.1038/s41467-023-41190-0
DORA PSI

Imai Y, Suzuki R, Wakasugi D, Matsuda D, Tanaka-Yamamoto N, Ohki Y, et al.
Structure-based lead optimization to improve potency and selectivity of a novel tetrahydroimidazo[1,2-a]pyridine-5-carboxylic acid series of heparanase-1 inhibitor
Bioorganic and Medicinal Chemistry. 2023; 93: 117460 (15 pp.). https://doi.org/10.1016/j.bmc.2023.117460
DORA PSI

Kalliokoski T, Kettunen H, Kumpulainen E, Kettunen E, Thieulin-Pardo G, Neumann L, et al.
Discovery of novel methionine adenosyltransferase 2A (MAT2A) allosteric inhibitors by structure-based virtual screening
Bioorganic and Medicinal Chemistry Letters. 2023; 94: 129450 (8 pp.). https://doi.org/10.1016/j.bmcl.2023.129450
DORA PSI

Kim D, Herdeis L, Rudolph D, Zhao Y, Böttcher J, Vides A, et al.
Pan-KRAS inhibitor disables oncogenic signalling and tumour growth
Nature. 2023; 619(7968): 160-166. https://doi.org/10.1038/s41586-023-06123-3
DORA PSI

Kompa J, Bruins J, Glogger M, Wilhelm J, Frei MS, Tarnawski M, et al.
Exchangeable HaloTag ligands for super-resolution fluorescence microscopy
Journal of the American Chemical Society. 2023; 145(5): 3075-3083. https://doi.org/10.1021/jacs.2c11969
DORA PSI

Krasavin M, Adamchik M, Bubyrev A, Heim C, Maiwald S, Zhukovsky D, et al.
Synthesis of novel glutarimide ligands for the E3 ligase substrate receptor Cereblon (CRBN): Investigation of their binding mode and antiproliferative effects against myeloma cell lines
European Journal of Medicinal Chemistry. 2023; 246: 114990 (12 pp.). https://doi.org/10.1016/j.ejmech.2022.114990
DORA PSI

Krieger J, Sorrell FJ, Wegener AA, Leuthner B, Machrouhi-Porcher F, Hecht M, et al.
Systematic potency and property assessment of VHL ligands and implications on PROTAC design
ChemMedChem. 2023; 18(8): e202200615 (11 pp.). https://doi.org/10.1002/cmdc.202200615
DORA PSI

Kuhn B, Ritter M, Benz J, Kocer B, Sarie JC, Hochstrasser R, et al.
Novel potent and highly selective DDR1 inhibitors from integrated lead finding
Medicinal Chemistry Research. 2023; 32(7): 1400-1425. https://doi.org/10.1007/s00044-023-03066-2
DORA PSI

Leit S, Greenwood J, Carriero S, Mondal S, Abel R, Ashwell M, et al.
Discovery of a potent and selective tyrosine kinase 2 inhibitor: TAK-279
Journal of Medicinal Chemistry. 2023; 66: 10473-10496. https://doi.org/10.1021/acs.jmedchem.3c00600
DORA PSI

Liu J, Chiang H-C, Xiong W, Laurent V, Griffiths SC, Dülfer J, et al.
A highly selective humanized DDR1 mAb reverses immune exclusion by disrupting collagen fiber alignment in breast cancer
Journal for ImmunoTherapy of Cancer. 2023; 11(6): e006720 (14 pp.). https://doi.org/10.1136/jitc-2023-006720
DORA PSI

Martinelli P, Schaaf O, Mantoulidis A, Martin LJ, Fuchs JE, Bader G, et al.
Discovery of a chemical probe to study implications of BPTF bromodomain inhibition in cellular and in vivo experiments
ChemMedChem. 2023; 18(6): e202200686 (8 pp.). https://doi.org/10.1002/cmdc.202200686
DORA PSI

Mauxion F, Basquin J, Ozgur S, Rame M, Albrecht J, Schäfer I, et al.
The human CNOT1-CNOT10-CNOT11 complex forms a structural platform for protein-protein interactions
Cell Reports. 2023; 42(1): 111902 (18 pp.). https://doi.org/10.1016/j.celrep.2022.111902
DORA PSI

Mesrouze Y, Gubler H, Villard F, Boesch R, Ottl J, Kallen J, et al.
Biochemical and structural characterization of a peptidic inhibitor of the YAP:TEAD interaction that binds to the α-Helix Pocket on TEAD
ACS Chemical Biology. 2023; 18(3): 643-651. https://doi.org/10.1021/acschembio.2c00936
DORA PSI

Mhaindarkar VP, Rasche R, Kümmel D, Rudolph MG, Klostermeier D
Structure of reverse gyrase with a minimal latch that supports ATP-dependent positive supercoiling without specific interactions with the topoisomerase domain
Acta Crystallographica Section D: Structural Biology. 2023; 79(6): 498-507. https://doi.org/10.1107/S2059798323002565
DORA PSI

Miyagi H, Suzuki M, Yasunaga M, Asada H, Iwata S, Saito J-ichi
Structural insight into an anti-BRIL Fab as a G-protein-coupled receptor crystallization chaperone
Acta Crystallographica Section D: Structural Biology. 2023; 79(5): 435-441. https://doi.org/10.1107/S205979832300311X
DORA PSI

Nain-Perez A, Nilsson O, Lulla A, Håversen L, Brear P, Liljenberg S, et al.
Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators
European Journal of Medicinal Chemistry. 2023; 250: 115177 (18 pp.). https://doi.org/10.1016/j.ejmech.2023.115177
DORA PSI

Ohta A, Tanada M, Shinohara S, Morita Y, Nakano K, Yamagishi Y, et al.
Validation of a new methodology to create oral drugs beyond the rule of 5 for intracellular tough targets
Journal of the American Chemical Society. 2023; 145(44): 24035-24051. https://doi.org/10.1021/jacs.3c07145
DORA PSI

O’Dea R, Kazi N, Hoffmann-Benito A, Zhao Z, Recknagel S, Wendrich K, et al.
Molecular basis for ubiquitin/Fubi cross-reactivity in USP16 and USP36
Nature Chemical Biology. 2023; 19(11): 1394-1405. https://doi.org/10.1038/s41589-023-01388-1
DORA PSI

Roehrig S, Ackerstaff J, Jiménez Núñez E, Teller H, Ellerbrock P, Meier K, et al.
Design and preclinical characterization program toward Asundexian (BAY 2433334), an oral factor XIa inhibitor for the prevention and treatment of thromboembolic disorders
Journal of Medicinal Chemistry. 2023; 66(17): 12203-12224. https://doi.org/10.1021/acs.jmedchem.3c00795
DORA PSI

Rutz S, Deneka D, Dittmann A, Sawicka M, Dutzler R
Structure of a volume-regulated heteromeric LRRC8A/C channel
Nature Structural and Molecular Biology. 2023; 30: 52-61. https://doi.org/10.1038/s41594-022-00899-0
DORA PSI

Schmeing S, Amrahova G, Bigler K, Chang JY, Openy J, Pal S, et al.
Rationally designed stapled peptides allosterically inhibit PTBP1-RNA-binding
Chemical Science. 2023; 14(31): 8269-8278. https://doi.org/10.1039/d3sc00985h
DORA PSI

Schröder M, Leiendecker M, Grädler U, Braun J, Blum A, Wanior M, et al.
MSC-1186, a highly selective Pan-SRPK inhibitor based on an exceptionally decorated benzimidazole-pyrimidine core
Journal of Medicinal Chemistry. 2023; 66(1): 837-854. https://doi.org/10.1021/acs.jmedchem.2c01705
DORA PSI

Selim KA, Haffner M, Mantovani O, Albrecht R, Zhu H, Hagemann M, et al.
Carbon signaling protein SbtB possesses atypical redox-regulated apyrase activity to facilitate regulation of bicarbonate transporter SbtA
Proceedings of the National Academy of Sciences of the United States of America PNAS. 2023; 120(8): e2205882120 (11 pp.). https://doi.org/10.1073/pnas.2205882120
DORA PSI

Sellner H, Chapeau E, Furet P, Voegtle M, Salem B, Le Douget M, et al.
Optimization of a class of dihydrobenzofurane analogs toward orally efficacious YAP-TEAD protein-protein interaction inhibitors
ChemMedChem. 2023; 18(11): e202300051 (23 pp.). https://doi.org/10.1002/cmdc.202300051
DORA PSI

Sikandar A, Popoff A, Jumde RP, Mándi A, Kaur A, Elgaher WAM, et al.
Revision of the absolute configurations of chelocardin and amidochelocardin
Angewandte Chemie International Edition. 2023; 62(40): e202306437 (5 pp.). https://doi.org/10.1002/anie.202306437
DORA PSI

Smith KML, Panepucci E, Kaminski JW, Aumonier S, Huang C-Y, Eris D, et al.
SDU - software for high-throughput automated data collection at the Swiss Light Source
Journal of Synchrotron Radiation. 2023; 30: 538-545. https://doi.org/10.1107/S1600577523002631
DORA PSI

Spiller L, Manjula R, Leissing F, Basquin J, Bourilhon P, Sinitski D, et al.
Plant MDL proteins synergize with the cytokine MIF at CXCR2 and CXCR4 receptors in human cells
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Stegmann DP, Steuber J, Fritz G, Wojdyla JA, Sharpe ME
Fast fragment and compound screening pipeline at the Swiss Light Source
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Steinebach C, Bricelj A, Murgai A, Sosič I, Bischof L, Ng YLD, et al.
Leveraging ligand affinity and properties: discovery of novel benzamide-type cereblon binders for the design of PROTACs
Journal of Medicinal Chemistry. 2023; 66(21): 14513-14543. https://doi.org/10.1021/acs.jmedchem.3c00851
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Stephan P, Langley C, Winkler D, Basquin J, Caputi L, O'Connor SE, et al.
Directed evolution of piperazic acid incorporation by a nonribosomal peptide synthetase**
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Thoma G, Markert C, Lueoend R, Miltz W, Spanka C, Bollbuck B, et al.
Discovery of amino alcohols as highly potent, selective, and orally efficacious inhibitors of leukotriene A4 hydrolase
European Journal of Medicinal Chemistry. 2023; 66: 16410-16425. https://doi.org/10.1021/acs.jmedchem.3c01866
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Toure M, Johnson T, Li B, Schmidt R, Ma H, Neagu C, et al.
Discovery of quinazoline HPK1 inhibitors with high cellular potency
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Valiente-Gabioud AA, Garteizgogeascoa Suñer I, Idziak A, Fabritius A, Basquin J, Angibaud J, et al.
Fluorescent sensors for imaging of interstitial calcium
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Velcicky J, Janser P, Gommermann N, Brenneisen S, Ilic S, Vangrevelinghe E, et al.
Discovery of potent, orally bioavailable, tricyclic NLRP3 inhibitors
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Vulpetti A, Holzer P, Schmiedeberg N, Imbach-Weese P, Pissot-Soldermann C, Hollingworth GJ, et al.
Discovery of new binders for DCAF1, an emerging ligase target in the targeted protein degradation field
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Zhao Z, O’Dea R, Wendrich K, Kazi N, Gersch M
Native semisynthesis of isopeptide-linked substrates for specificity analysis of deubiquitinases and Ubl proteases
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Altegoer F, Quax TEF, Weiland P, Nußbaum P, Giammarinaro PI, Patro M, et al.
Structural insights into the mechanism of archaellar rotational switching
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Astashkin R, Kovalev K, Bukhdruker S, Vaganova S, Kuzmin A, Alekseev A, et al.
Structural insights into light-driven anion pumping in cyanobacteria
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Aziz I, Kaltwasser S, Kayastha K, Khera R, Vonck J, Ermler U
The molybdenum storage protein forms and deposits distinct polynuclear tungsten oxygen aggregates
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Berneburg I, Rahlfs S, Becker K, Fritz-Wolf K
Crystal structure of Leishmania donovani glucose 6-phosphate dehydrogenase reveals a unique N-terminal domain
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Beroza P, Crawford JJ, Ganichkin O, Gendelev L, Harris SF, Klein R, et al.
Chemical space docking enables large-scale structure-based virtual screening to discover ROCK1 kinase inhibitors
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Botte M, Ni D, Schenck S, Zimmermann I, Chami M, Bocquet N, et al.
Cryo-EM structures of a LptDE transporter in complex with Pro-macrobodies offer insight into lipopolysaccharide translocation
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Bröker J, Waterson AG, Smethurst C, Kessler D, Böttcher J, Mayer M, et al.
Fragment optimization of reversible binding to the switch II pocket on KRAS leads to a potent, in vivo active KRAS^G12C inhibitor
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Carvalho LAR, Ross B, Fehr L, Bolgi O, Wöhrle S, Lum KM, et al.
Chemoproteomics-enabled identification of 4-Oxo-β-lactams as inhibitors of dipeptidyl peptidases 8 and 9
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Chakrabarti KS, Olsson S, Pratihar S, Giller K, Overkamp K, Lee KO, et al.
A litmus test for classifying recognition mechanisms of transiently binding proteins
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Chrustowicz J, Sherpa D, Teyra J, Loke MS, Popowicz GM, Basquin J, et al.
Multifaceted N-degron recognition and ubiquitylation by GID/CTLH E3 ligases
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N-heterocyclic 3-pyridyl carboxamide inhibitors of DHODH for the treatment of acute myelogenous leukemia
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Dichlorophenylpyridine-based molecules inhibit furin through an induced-fit mechanism
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Davies C, Dötsch L, Ciulla MG, Hennes E, Yoshida K, Gasper R, et al.
Identification of a novel pseudo‐natural product type IV IDO1 inhibitor chemotype
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Structure of human spermine oxidase in complex with a highly selective allosteric inhibitor
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Dillenberger M, Rahlfs S, Becker K, Fritz-Wolf K
Prominent role of cysteine residues C49 and C343 in regulating Plasmodium falciparum pyruvate kinase activity
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Identification of NVP-CLR457 as an orally bioavailable Non-CNS-Penetrant pan-class IA phosphoinositol-3-kinase inhibitor
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Frei MS, Tarnawski M, Roberti MJ, Koch B, Hiblot J, Johnsson K
Engineered HaloTag variants for fluorescence lifetime multiplexing
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Fritz-Wolf K, Bathke J, Rahlfs S, Becker K
Crystal structure of plasmoredoxin, a redox-active protein unique for malaria parasites
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The first class of small molecules potently disrupting the YAP-TEAD interaction by direct competition
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Gao L, Meiring JCM, Varady A, Ruider IE, Heise C, Wranik M, et al.
In vivo photocontrol of microtubule dynamics and integrity, migration and mitosis, by the potent GFP-imaging-compatible photoswitchable reagents SBTubA4P and SBTub2M
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Gehrtz P, Marom S, Bührmann M, Hardick J, Kleinbölting S, Shraga A, et al.
Optimization of covalent MKK7 inhibitors via crude nanomole-scale libraries
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Goepfert A, Barske C, Lehmann S, Wirth E, Willemsen J, Gudjonsson JE, et al.
IL-17-induced dimerization of IL-17RA drives the formation of the IL-17 signalosome to potentiate signaling
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Grabe T, Jeyakumar K, Niggenaber J, Schulz T, Koska S, Kleinbölting S, et al.
Addressing the osimertinib resistance mutation EGFR-L858R/C797S with reversible aminopyrimidines
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Grethe C, Schmidt M, Kipka G-M, O’Dea R, Gallant K, Janning P, et al.
Structural basis for specific inhibition of the deubiquitinase UCHL1
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Heim C, Hartmann MD
High-resolution structures of the bound effectors avadomide (CC-122) and iberdomide (CC-220) highlight advantages and limitations of the MsCI4 soaking system
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Heim C, Spring AK, Kirchgäßner S, Schwarzer D, Hartmann MD
Identification and structural basis of C-terminal cyclic imides as natural degrons for cereblon
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Structure and function of redox-sensitive superfolder green fluorescent protein variant
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Discovery of the clinical candidate MAK683: an EED-directed, allosteric, and selective PRC2 inhibitor for the treatment of advanced malignancies
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Huang C-Y, Aumonier S, Engilberge S, Eris D, Smith KML, Leonarski F, et al.
Probing ligand binding of endothiapepsin by 'temperature-resolved' macromolecular crystallography
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Huyton T, Jaiswal M, Taxer W, Fischer M, Görlich D
Crystal structures of FNIP/FGxxFN motif-containing leucine-rich repeat proteins
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Iskhakova ZI, Zhuravleva DE, Heim C, Hartmann MD, Laykov AV, Forchhammer K, et al.
PotN represents a novel energy-state sensing PII subfamily, occurring in firmicutes
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Kemble AM, Hornsperger B, Ruf I, Richter H, Benz J, Kuhn B, et al.
A potent and selective inhibitor for the modulation of MAGL activity in the neurovasculature
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Kofink C, Trainor N, Mair B, Wöhrle S, Wurm M, Mischerikow N, et al.
A selective and orally bioavailable VHL-recruiting PROTAC achieves SMARCA2 degradation in vivo
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Krasavin M, Bubyrev A, Kazantsev A, Heim C, Maiwald S, Zhukovsky D, et al.
Replacing the phthalimide core in thalidomide with benzotriazole
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Kubacka D, Kozarski M, Baranowski MR, Wojcik R, Panecka‐Hofman J, Strzelecka D, et al.
Substrate‐based design of cytosolic nucleotidase IIIB inhibitors and structural insights into inhibition mechanism
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Ladduwahetty T, Lee MR, Maillard MC, Cachope R, Todd D, Barnes M, et al.
Identification of a potent, selective, and brain-penetrant Rho kinase inhibitor and its activity in a mouse model of Huntington's disease
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Langley C, Tatsis E, Hong B, Nakamura Y, Paetz C, Stevenson CEM, et al.
Expansion of the catalytic repertoire of alcohol dehydrogenases in plant metabolism
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Langlois CR, Beier V, Karayel O, Chrustowicz J, Sherpa D, Mann M, et al.
A GID E3 ligase assembly ubiquitinates an Rsp5 E3 adaptor and regulates plasma membrane transporters
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Langousis G, Sanchez J, Kempf G, Matthias P
Expression and crystallization of HDAC6 tandem catalytic domains
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Lategahn J, Tumbrink HL, Schultz-Fademrecht C, Heimsoeth A, Werr L, Niggenaber J, et al.
Insight into targeting exon20 insertion mutations of the epidermal growth factor receptor with wild type-sparing inhibitors
Journal of Medicinal Chemistry. 2022; 65(9): 6643-6655. https://doi.org/10.1021/acs.jmedchem.1c02080
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Li D, Sloman DL, Achab A, Zhou H, McGowan MA, White C, et al.
Oxetane promise delivered: discovery of long-acting IDO1 inhibitors suitable for Q3W oral or parenteral dosing
Journal of Medicinal Chemistry. 2022; 65(8): 6001-6016. https://doi.org/10.1021/acs.jmedchem.1c01670
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Lorthiois E, Gerspacher M, Beyer KS, Vaupel A, Leblanc C, Stringer R, et al.
JDQ443, a structurally novel, pyrazole-based, covalent inhibitor of KRAS^G12C for the treatment of solid tumors
Journal of Medicinal Chemistry. 2022; 65(24): 16173-16203. https://doi.org/10.1021/acs.jmedchem.2c01438
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Luebben AV, Bender D, Becker S, Crowther LM, Erven I, Hofmann K, et al.
Cln5 represents a new type of cysteine-based S-depalmitoylase linked to neurodegeneration
Science Advances. 2022; 8(15): eabj8633 (10 pp.). https://doi.org/10.1126/sciadv.abj8633
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Mata G, Miles DH, Drew SL, Fournier J, Lawson KV, Mailyan AK, et al.
Design, synthesis, and structure-activity relationship optimization of pyrazolopyrimidine amide inhibitors of phosphoinositide 3-kinase γ (PI3Kγ)
Journal of Medicinal Chemistry. 2022; 65(2): 1418-1444. https://doi.org/10.1021/acs.jmedchem.1c01153
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Milder FJ, Jongeneelen M, Ritschel T, Bouchier P, Bisschop IJM, de Man M, et al.
Universal stabilization of the influenza hemagglutinin by structure-based redesign of the pH switch regions
Proceedings of the National Academy of Sciences of the United States of America PNAS. 2022; 119(6): e2115379119 (8 pp.). https://doi.org/10.1073/pnas.2115379119
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Moore KP, Schwaid AG, Tudor M, Park S, Beshore DC, Converso A, et al.
A phenotypic screen identifies potent DPP9 inhibitors capable of killing HIV-1 infected cells
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Obst-Sander U, Ricci A, Kuhn B, Friess T, Koldewey P, Kuglstatter A, et al.
Discovery of novel allosteric EGFR L858R inhibitors for the treatment of non-small-cell lung cancer as a single agent or in combination with Osimertinib
Journal of Medicinal Chemistry. 2022; 65(19): 13052-13073. https://doi.org/10.1021/acs.jmedchem.2c00893
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Overbeck JH, Stelzig D, Fuchs AL, Wurm JP, Sprangers R
Observation of conformational changes that underlie the catalytic cycle of Xrn2
Nature Chemical Biology. 2022; 18: 1152-1160. https://doi.org/10.1038/s41589-022-01111-6
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Pedrini B, Finke AD, Marsh M, Luporini P, Vallesi A, Alimenti C
Crystal structure of the pheromone Er-13 from the ciliate Euplotes raikovi, with implications for a protein-protein association model in pheromone/receptor interactions
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Rai A, Singh AK, Bleimling N, Posern G, Vetter IR, Goody RS
Rep15 interacts with several Rab GTPases and has a distinct fold for a Rab effector
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Rigamonti N, Veitonmäki N, Domke C, Barsin S, Jetzer S, Abdelmotaleb O, et al.
A multispecific anti-CD40 DARPin construct induces tumor-selective CD40 activation and tumor regression
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Romanov-Michailidis F, Hsiao C-C, Urner LM, Jerhaoui S, Surkyn M, Miller B, et al.
Discovery of an oral, beyond-rule-of-five Mcl-1 protein-protein interaction modulator with the potential of treating hematological malignancies
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Smith CR, Kulyk S, Ahmad MUD, Arkhipova V, Christensen JG, Gunn RJ, et al.
Fragment optimization and elaboration strategies - the discovery of two lead series of PRMT5/MTA inhibitors from five fragment hits
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Tosstorff A, Rudolph MG, Cole JC, Reutlinger M, Kramer C, Schaffhauser H, et al.
A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios
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Vollheyde K, Kühnel K, Lambrecht F, Kawelke S, Herrfurth C, Feussner I
Crystal structure of the bifunctional wax synthase 1 from Acinetobacter baylyi suggests a conformational change upon substrate binding and formation of additional substrate binding sites
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Vulpetti A, Lingel A, Dalvit C, Schiering N, Oberer L, Henry C, et al.
Efficient Screening of Target-Specific Selected Compounds in Mixtures by ¹⁹F NMR Binding Assay with Predicted ¹⁹F NMR Chemical Shifts
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Weidenweber S, Schühle K, Lippert ML, Mock J, Seubert A, Demmer U, et al.
Finis tolueni: a new type of thiolase with an integrated Zn-finger subunit catalyzes the final step of anaerobic toluene metabolism
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Weisberg E, Chowdhury B, Meng C, Case AE, Ni W, Garg S, et al.
BRD9 degraders as chemosensitizers in acute leukemia and multiple myeloma
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Wen X, Leisinger F, Leopold V, Seebeck FP
Synthetic reagents for enzyme-catalyzed methylation
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Structure-function-dynamics relationships in the peculiar Planktothrix PCC7805 OCP1: impact of his-tagging and carotenoid type
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Discovery of potent and orally bioavailable pyridine N-oxide-based factor XIa inhibitors through exploiting nonclassical interactions
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Novel fragment-derived colchicine-site binders as microtubule-destabilizing agents
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Targeting intracellular WT1 in AML with a novel RMF-peptide-MHC-specific T-cell bispecific antibody
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Babu M, Favretto F, de Opakua AI, Rankovic M, Becker S, Zweckstetter M
Proline/arginine dipeptide repeat polymers derail protein folding in amyotrophic lateral sclerosis
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Optimizing the growth of endothiapepsin crystals for serial crystallography experiments
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Structure-based optimization of a fragment-like TLR8 binding screening hit to an in vivo efficacious TLR7/8 antagonist
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