Publications

PDB structures measured at X10SA


 

Recent publications are listed below. For an extensive overview we kindly refer you to our publication repository DORA

  • 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
  • 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
  • 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 A2A 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • Altegoer F, Quax TEF, Weiland P, Nußbaum P, Giammarinaro PI, Patro M, et al.
    Structural insights into the mechanism of archaellar rotational switching
    Nature Communications. 2022; 13(1): 2857 (12 pp.). https://doi.org/10.1038/s41467-022-30358-9
    DORA PSI
  • Astashkin R, Kovalev K, Bukhdruker S, Vaganova S, Kuzmin A, Alekseev A, et al.
    Structural insights into light-driven anion pumping in cyanobacteria
    Nature Communications. 2022; 13(1): 6460 (13 pp.). https://doi.org/10.1038/s41467-022-34019-9
    DORA PSI
  • Aziz I, Kaltwasser S, Kayastha K, Khera R, Vonck J, Ermler U
    The molybdenum storage protein forms and deposits distinct polynuclear tungsten oxygen aggregates
    Journal of Inorganic Biochemistry. 2022; 234: 111904 (9 pp.). https://doi.org/10.1016/j.jinorgbio.2022.111904
    DORA PSI
  • Berneburg I, Rahlfs S, Becker K, Fritz-Wolf K
    Crystal structure of Leishmania donovani glucose 6-phosphate dehydrogenase reveals a unique N-terminal domain
    Communications Biology. 2022; 5(1): 1353 (14 pp.). https://doi.org/10.1038/s42003-022-04307-7
    DORA PSI
  • 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
    Nature Communications. 2022; 13(1): 6447 (10 pp.). https://doi.org/10.1038/s41467-022-33981-8
    DORA PSI
  • 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
    Nature Communications. 2022; 13(1): 1826 (10 pp.). https://doi.org/10.1038/s41467-022-29459-2
    DORA PSI
  • 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 KRASG12C inhibitor
    Journal of Medicinal Chemistry. 2022; 65(21): 14614-14629. https://doi.org/10.1021/acs.jmedchem.2c01120
    DORA PSI
  • 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
    Angewandte Chemie International Edition. 2022; 61(47): e202210498 (10 pp.). https://doi.org/10.1002/anie.202210498
    DORA PSI
  • 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
    Nature Communications. 2022; 13(1): 3792 (11 pp.). https://doi.org/10.1038/s41467-022-31374-5
    DORA PSI
  • 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
    Journal of Molecular Biology. 2022; 434(2): 167347 (22 pp.). https://doi.org/10.1016/j.jmb.2021.167347
    DORA PSI
  • Cisar JS, Pietsch C, DeRatt LG, Jacoby E, Kazmi F, Keohane C, et al.
    N-heterocyclic 3-pyridyl carboxamide inhibitors of DHODH for the treatment of acute myelogenous leukemia
    Journal of Medicinal Chemistry. 2022; 65(16): 11241-11256. https://doi.org/10.1021/acs.jmedchem.2c00788
    DORA PSI
  • Dahms SO, Schnapp G, Winter M, Büttner FH, Schlepütz M, Gnamm C, et al.
    Dichlorophenylpyridine-based molecules inhibit furin through an induced-fit mechanism
    ACS Chemical Biology. 2022; 17(4): 816-821. https://doi.org/10.1021/acschembio.2c00103
    DORA PSI
  • 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
    Angewandte Chemie International Edition. 2022; 61(40): e202209374 (12 pp.). https://doi.org/10.1002/anie.202209374
    DORA PSI
  • Diaz E, Adhikary S, Tepper AWJW, Riley D, Ortiz-Meoz R, Krosky D, et al.
    Structure of human spermine oxidase in complex with a highly selective allosteric inhibitor
    Communications Biology. 2022; 5(1): 787 (14 pp.). https://doi.org/10.1038/s42003-022-03735-9
    DORA PSI
  • Dillenberger M, Rahlfs S, Becker K, Fritz-Wolf K
    Prominent role of cysteine residues C49 and C343 in regulating Plasmodium falciparum pyruvate kinase activity
    Structure. 2022; 30(10): 1452-1461.e3. https://doi.org/10.1016/j.str.2022.08.001
    DORA PSI
  • Fairhurst RA, Furet P, Imbach-Weese P, Stauffer F, Rueeger H, McCarthy C, et al.
    Identification of NVP-CLR457 as an orally bioavailable Non-CNS-Penetrant pan-class IA phosphoinositol-3-kinase inhibitor
    Journal of Medicinal Chemistry. 2022; 65(12): 8345-8379. https://doi.org/10.1021/acs.jmedchem.2c00267
    DORA PSI
  • Frei MS, Tarnawski M, Roberti MJ, Koch B, Hiblot J, Johnsson K
    Engineered HaloTag variants for fluorescence lifetime multiplexing
    Nature Methods. 2022; 19(1): 65-70. https://doi.org/10.1038/s41592-021-01341-x
    DORA PSI
  • Fritz-Wolf K, Bathke J, Rahlfs S, Becker K
    Crystal structure of plasmoredoxin, a redox-active protein unique for malaria parasites
    Current Research in Structural Biology. 2022; 4: 87-95. https://doi.org/10.1016/j.crstbi.2022.03.004
    DORA PSI
  • Furet P, Bordas V, Le Douget M, Salem B, Mesrouze Y, Imbach-Weese P, et al.
    The first class of small molecules potently disrupting the YAP-TEAD interaction by direct competition
    ChemMedChem. 2022; 17(19): e202200303 (14 pp.). https://doi.org/10.1002/cmdc.202200303
    DORA PSI
  • 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
    Journal of the American Chemical Society. 2022; 144(12): 5614-5628. https://doi.org/10.1021/jacs.2c01020
    DORA PSI
  • Gehrtz P, Marom S, Bührmann M, Hardick J, Kleinbölting S, Shraga A, et al.
    Optimization of covalent MKK7 inhibitors via crude nanomole-scale libraries
    Journal of Medicinal Chemistry. 2022; 65(15): 10341-10356. https://doi.org/10.1021/acs.jmedchem.1c02206
    DORA PSI
  • 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
    Cell Reports. 2022; 41(3): 111489 (19 pp.). https://doi.org/10.1016/j.celrep.2022.111489
    DORA PSI
  • 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
    ACS Medicinal Chemistry Letters. 2022; 14: 591-598. https://doi.org/10.1021/acsmedchemlett.2c00514
    DORA PSI
  • 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
    Nature Communications. 2022; 13(1): 5950 (17 pp.). https://doi.org/10.1038/s41467-022-33559-4
    DORA PSI
  • 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
    Acta Crystallographica Section D: Structural Biology. 2022; 78: 290-298. https://doi.org/10.1107/S2059798322000092
    DORA PSI
  • Heim C, Spring AK, Kirchgäßner S, Schwarzer D, Hartmann MD
    Identification and structural basis of C-terminal cyclic imides as natural degrons for cereblon
    Biochemical and Biophysical Research Communications. 2022; 637: 66 (7 pp.)-72. https://doi.org/10.1016/j.bbrc.2022.11.001
    DORA PSI
  • Heimsch KC, Gertzen CGW, Schuh AK, Nietzel T, Rahlfs S, Przyborski JM, et al.
    Structure and function of redox-sensitive superfolder green fluorescent protein variant
    Antioxidants and Redox Signaling. 2022; 37(1-3): 1-18. https://doi.org/10.1089/ars.2021.0234
    DORA PSI
  • Hernández Lozada NJ, Hong B, Wood JC, Caputi L, Basquin J, Chuang L, et al.
    Biocatalytic routes to stereo-divergent iridoids
    Nature Communications. 2022; 13(1): 4718 (13 pp.). https://doi.org/10.1038/s41467-022-32414-w
    DORA PSI
  • Huang Y, Sendzik M, Zhang J, Gao Z, Sun Y, Wang L, et al.
    Discovery of the clinical candidate MAK683: an EED-directed, allosteric, and selective PRC2 inhibitor for the treatment of advanced malignancies
    Journal of Medicinal Chemistry. 2022; 65(7): 5317-5333. https://doi.org/10.1021/acs.jmedchem.1c02148
    DORA PSI
  • 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
    Acta Crystallographica Section D: Structural Biology. 2022; 78: 964-974. https://doi.org/10.1107/S205979832200612X
    DORA PSI
  • Huyton T, Jaiswal M, Taxer W, Fischer M, Görlich D
    Crystal structures of FNIP/FGxxFN motif-containing leucine-rich repeat proteins
    Scientific Reports. 2022; 12(1): 16430 (12 pp.). https://doi.org/10.1038/s41598-022-20758-8
    DORA PSI
  • 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
    FEBS Journal. 2022; 289(17): 5305-5321. https://doi.org/10.1111/febs.16431
    DORA PSI
  • 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
    PLoS One. 2022; 17(9): e0268590 (24 pp.). https://doi.org/10.1371/journal.pone.0268590
    DORA PSI
  • 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
    Nature Communications. 2022; 13(1): 5969 (15 pp.). https://doi.org/10.1038/s41467-022-33430-6
    DORA PSI
  • Krasavin M, Bubyrev A, Kazantsev A, Heim C, Maiwald S, Zhukovsky D, et al.
    Replacing the phthalimide core in thalidomide with benzotriazole
    Journal of Enzyme Inhibition and Medicinal Chemistry. 2022; 37(1): 527-530. https://doi.org/10.1080/14756366.2021.2024525
    DORA PSI
  • 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
    Pharmaceuticals. 2022; 15(5): 554 (27 pp.). https://doi.org/10.3390/ph15050554
    DORA PSI
  • 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
    Angewandte Chemie International Edition. 2022; 61(48): e202210934 (7 pp.). https://doi.org/10.1002/anie.202210934
    DORA PSI
  • 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
    EMBO Reports. 2022; 23(6): e53835 (17 pp.). https://doi.org/10.15252/embr.202153835
    DORA PSI
  • 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
    DORA PSI
  • 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
    DORA PSI
  • Lorthiois E, Gerspacher M, Beyer KS, Vaupel A, Leblanc C, Stringer R, et al.
    JDQ443, a structurally novel, pyrazole-based, covalent inhibitor of KRASG12C for the treatment of solid tumors
    Journal of Medicinal Chemistry. 2022; 65(24): 16173-16203. https://doi.org/10.1021/acs.jmedchem.2c01438
    DORA PSI
  • 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
    DORA PSI
  • 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
    DORA PSI
  • 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
    DORA PSI
  • 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
    ACS Chemical Biology. 2022; 17(9): 2595-2604. https://doi.org/10.1021/acschembio.2c00515
    DORA PSI
  • 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
    DORA PSI
  • 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
    DORA PSI
  • 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
    Journal of Structural Biology. 2022; 214(1): 107812 (10 pp.). https://doi.org/10.1016/j.jsb.2021.107812
    DORA PSI
  • 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
    Nature Communications. 2022; 13(1): 4262 (17 pp.). https://doi.org/10.1038/s41467-022-31831-1
    DORA PSI
  • 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
    Cancer Immunology Research. 2022; 10(5): 626-640. https://doi.org/10.1158/2326-6066.CIR-21-0553
    DORA PSI
  • 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
    Journal of Medicinal Chemistry. 2022; 66(9): 6122-6148. https://doi.org/10.1021/acs.jmedchem.2c01953
    DORA PSI
  • 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
    RSC Medicinal Chemistry. 2022; 13(12): 1549-1564. https://doi.org/10.1039/d2md00163b
    DORA PSI
  • 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
    Journal of Computer-Aided Molecular Design. 2022; 36(10): 753-765. https://doi.org/10.1007/s10822-022-00478-x
    DORA PSI
  • 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
    ACS Catalysis. 2022; 12(15): 9753-9765. https://doi.org/10.1021/acscatal.2c01712
    DORA PSI
  • 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
    ChemMedChem. 2022; 17(13): e202200163 (9 pp.). https://doi.org/10.1002/cmdc.202200163
    DORA PSI
  • 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
    FEBS Journal. 2022; 289(18): 5599-5616. https://doi.org/10.1111/febs.16443
    DORA PSI
  • Weisberg E, Chowdhury B, Meng C, Case AE, Ni W, Garg S, et al.
    BRD9 degraders as chemosensitizers in acute leukemia and multiple myeloma
    Blood Cancer Journal. 2022; 12(7): 110 (10 pp.). https://doi.org/10.1038/s41408-022-00704-7
    DORA PSI
  • Weiss A, Lorthiois E, Barys L, Beyer KS, Bomio-Confaglia C, Burks H, et al.
    Discovery, preclinical characterization, and early clinical activity of JDQ443, a structurally novel, potent, and selective covalent oral inhibitor of KRASG12C
    Cancer Discovery. 2022; 12(6): 1500-1517. https://doi.org/10.1158/2159-8290.CD-22-0158
    DORA PSI
  • Wen X, Leisinger F, Leopold V, Seebeck FP
    Synthetic reagents for enzyme-catalyzed methylation
    Angewandte Chemie International Edition. 2022; 61: e202208746 (7 pp.). https://doi.org/10.1002/anie.202208746
    DORA PSI
  • Wilson A, Andreeva EA, Niziński S, Talbot L, Hartmann E, Schlichting I, et al.
    Structure-function-dynamics relationships in the peculiar Planktothrix PCC7805 OCP1: impact of his-tagging and carotenoid type
    Biochimica et Biophysica Acta: Bioenergetics. 2022; 1863(7): 148584 (24 pp.). https://doi.org/10.1016/j.bbabio.2022.148584
    DORA PSI
  • Xu G, Liu Z, Wang X, Lu T, Desjarlais RL, Thieu T, et al.
    Discovery of potent and orally bioavailable pyridine N-oxide-based factor XIa inhibitors through exploiting nonclassical interactions
    Journal of Medicinal Chemistry. 2022; 65(15): 10419-10440. https://doi.org/10.1021/acs.jmedchem.2c00442
    DORA PSI
  • de la Roche NM, Mühlethaler T, Di Martino RMC, Ortega JA, Gioia D, Roy B, et al.
    Novel fragment-derived colchicine-site binders as microtubule-destabilizing agents
    European Journal of Medicinal Chemistry. 2022; 241: 114614 (12 pp.). https://doi.org/10.1016/j.ejmech.2022.114614
    DORA PSI
  • Augsberger C, Hänel G, Xu W, Pulko V, Hanisch LJ, Augustin A, et al.
    Targeting intracellular WT1 in AML with a novel RMF-peptide-MHC-specific T-cell bispecific antibody
    Blood. 2021; 138(25): 2655 (15 pp.)-2669. https://doi.org/10.1182/blood.2020010477
    DORA PSI
  • 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
    Nature Communications. 2021; 12(1): 3396 (7 pp.). https://doi.org/10.1038/s41467-021-23691-y
    DORA PSI
  • Beale JH, Marsh ME
    Optimizing the growth of endothiapepsin crystals for serial crystallography experiments
    Journal of Visualized Experiments. 2021; 168: e61896 (30 pp.). https://doi.org/10.3791/61896
    DORA PSI
  • Benz J, Rufer AC, Huber S, Ehler A, Hug M, Topp A, et al.
    Novel β-Glucocerebrosidase activators that bind to a new pocket at a dimer interface and induce dimerization
    Angewandte Chemie International Edition. 2021; 60(10): 5436-5442. https://doi.org/10.1002/anie.202013890
    DORA PSI
  • Betschart C, Faller M, Zink F, Hemmig R, Blank J, Vangrevelinghe E, et al.
    Structure-based optimization of a fragment-like TLR8 binding screening hit to an in vivo efficacious TLR7/8 antagonist
    ACS Medicinal Chemistry Letters. 2021; 13(4): 658-664. https://doi.org/10.1021/acsmedchemlett.1c00696
    DORA PSI
  • Buchstaller H-P, Anlauf U, Dorsch D, Kögler S, Kuhn D, Lehmann M, et al.
    Optimization of a screening hit toward M2912, an oral tankyrase inhibitor with antitumor activity in colorectal cancer models
    Journal of Medicinal Chemistry. 2021; 64(14): 10371-10392. https://doi.org/10.1021/acs.jmedchem.1c00800
    DORA PSI
  • Centola M, van Pee K, Betz H, Yildiz Ö
    Crystal structures of phosphatidyl serine synthase PSS reveal the catalytic mechanism of CDP-DAG alcohol O-phosphatidyl transferases
    Nature Communications. 2021; 12(1): 6982 (13 pp.). https://doi.org/10.1038/s41467-021-27281-w
    DORA PSI
  • Chicano TM, Dietrich L, de Almeida NM, Akram M, Hartmann E, Leidreiter F, et al.
    Structural and functional characterization of the intracellular filament-forming nitrite oxidoreductase multiprotein complex
    Nature Microbiology. 2021; 6(9): 1129-1139. https://doi.org/10.1038/s41564-021-00934-8
    DORA PSI
  • Cretu C, Gee P, Liu X, Agrawal A, Nguyen TV, Ghosh AK, et al.
    Structural basis of intron selection by U2 snRNP in the presence of covalent inhibitors
    Nature Communications. 2021; 12(1): 4491 (15 pp.). https://doi.org/10.1038/s41467-021-24741-1
    DORA PSI
  • DeSelm L, Huck B, Lan R, Neagu C, Potnick J, Xiao Y, et al.
    Identification of clinical candidate M2698, a dual p70S6K and akt inhibitor, for treatment of PAM pathway-altered cancers
    Journal of Medicinal Chemistry. 2021; 64(19): 14603-14619. https://doi.org/10.1021/acs.jmedchem.1c01087
    DORA PSI
  • Dekker C, Mattes H, Wright M, Boettcher A, Hinniger A, Hughes N, et al.
    Crystal structure of NLRP3 NACHT domain with an inhibitor defines mechanism of inflammasome inhibition
    Journal of Molecular Biology. 2021; 433(24): 167309 (11 pp.). https://doi.org/10.1016/j.jmb.2021.167309
    DORA PSI
  • Dietl A, Barends TRM
    Dynamics in an unusual acyl carrier protein from a ladderane lipid-synthesizing organism
    Proteins. 2021; 90(1): 73-82. https://doi.org/10.1002/prot.26187
    DORA PSI
  • Ebenhoch R, Bauer M, Reinert D, Kersting A, Huber S, Schmid A, et al.
    Biophysical and structural investigation of the regulation of human GTP cyclohydrolase I by its regulatory protein GFRP
    Journal of Structural Biology. 2021; 213(1): 107691 (10 pp.). https://doi.org/10.1016/j.jsb.2020.107691
    DORA PSI
  • Feldman HC, Ghosh R, Auyeung VC, Mueller JL, Kim JH, Potter ZE, et al.
    ATP-competitive partial antagonists of the IRE1α RNase segregate outputs of the UPR
    Nature Chemical Biology. 2021; 17(11): 1148-1156. https://doi.org/10.1038/s41589-021-00852-0
    DORA PSI
  • Fuchs ACD, Ammelburg M, Martin J, Schmitz RA, Hartmann MD, Lupas AN
    Archaeal Connectase is a specific and efficient protein ligase related to proteasome β subunits
    Proceedings of the National Academy of Sciences of the United States of America PNAS. 2021; 118(11): e2017871118 (9 pp.). https://doi.org/10.1073/pnas.2017871118
    DORA PSI
  • Fujimoto K, Yoshida S, Tadano G, Asada N, Fuchino K, Suzuki S, et al.
    Structure-based approaches to improving selectivity through utilizing explicit water molecules: discovery of selective β-secretase (BACE1) inhibitors over BACE2
    Journal of Medicinal Chemistry. 2021; 64(6): 3075-3085. https://doi.org/10.1021/acs.jmedchem.0c01858
    DORA PSI
  • Güttler T, Aksu M, Dickmanns A, Stegmann KM, Gregor K, Rees R, et al.
    Neutralization of SARS-CoV-2 by highly potent, hyperthermostable, and mutation-tolerant nanobodies
    EMBO Journal. 2021; 40(19): e107985 (26 pp.). https://doi.org/10.15252/embj.2021107985
    DORA PSI
  • Hart P 't., Hommen P, Noisier A, Krzyzanowski A, Schüler D, Porfetye AT, et al.
    Structure based design of bicyclic Peptide inhibitors of RbAp48
    Angewandte Chemie International Edition. 2021; 60(4): 1813-1820. https://doi.org/10.1002/anie.202009749
    DORA PSI
  • He Y, Schild M, Grether U, Benz J, Leibrock L, Heer D, et al.
    Development of high brain-penetrant and reversible monoacylglycerol lipase PET tracers for neuroimaging
    Journal of Medicinal Chemistry. 2021; 65(3): 2191-2207. https://doi.org/10.1021/acs.jmedchem.1c01706
    DORA PSI
  • Herud-Sikimić O, Stiel AC, Kolb M, Shanmugaratnam S, Berendzen KW, Feldhaus C, et al.
    A biosensor for the direct visualization of auxin
    Nature. 2021; 592: 768-772. https://doi.org/10.1038/s41586-021-03425-2
    DORA PSI
  • Ibrahim A, Papin C, Mohideen-Abdul K, Gras SL, Stoll I, Bronner C, et al.
    MeCP2 is a microsatellite binding protein that protects CA repeats from nucleosome invasion
    Science. 2021; 372(6549): eabd5581 (14 pp.). https://doi.org/10.1126/science.abd5581
    DORA PSI
  • Jiang B, Jiang J, Kaltheuner IH, Iniguez AB, Anand K, Ferguson FM, et al.
    Structure-activity relationship study of THZ531 derivatives enables the discovery of BSJ-01-175 as a dual CDK12/13 covalent inhibitor with efficacy in Ewing sarcoma
    European Journal of Medicinal Chemistry. 2021; 221: 113481 (16 pp.). https://doi.org/10.1016/j.ejmech.2021.113481
    DORA PSI
  • Johansson E, Wu X, Yu B, Yang Z, Cao Z, Wiberg C, et al.
    Insulin binding to the analytical antibody sandwich pair OXI‐005 and HUI‐018: epitope mapping and binding properties
    Protein Science. 2021; 30(2): 485-496. https://doi.org/10.1002/pro.4009
    DORA PSI
  • Kolos JM, Pomplun S, Jung S, Rieß B, Purder PL, Voll AM, et al.
    Picomolar FKBP inhibitors enabled by a single water-displacing methyl group in bicyclic [4.3.1] aza-amides
    Chemical Science. 2021; 12(44): 14758-14765. https://doi.org/10.1039/d1sc04638a
    DORA PSI
  • Konia E, Chatzicharalampous K, Drakonaki A, Muenke C, Ermler U, Tsiotis G, et al.
    Rational engineering of Luminiphilus syltensis (R)-selective amine transaminase for the acceptance of bulky substrates
    Chemical Communications. 2021; 57(96): 12948-12951. https://doi.org/10.1039/d1cc04664k
    DORA PSI
  • Kostrhon S, Prabu JR, Baek K, Horn-Ghetko D, von Gronau S, Klügel M, et al.
    CUL5-ARIH2 E3-E3 ubiquitin ligase structure reveals cullin-specific NEDD8 activation
    Nature Chemical Biology. 2021; 17: 1075-1083. https://doi.org/10.1038/s41589-021-00858-8
    DORA PSI
  • Krzyzanowski A, Gasper R, Adihou H, Hart P ’t, Waldmann H
    Biochemical Investigation of the Interaction of pICln, RioK1 and COPR5 with the PRMT5–MEP50 Complex
    ChemBioChem. 2021; 22(11): 1908-1914. https://doi.org/10.1002/cbic.202100079
    DORA PSI
  • Kröger P, Shanmugaratnam S, Scheib U, Höcker B
    Fine-tuning spermidine binding modes in the putrescine binding protein PotF
    Journal of Biological Chemistry. 2021; 297(6): 101419 (12 pp.). https://doi.org/10.1016/j.jbc.2021.101419
    DORA PSI
  • Kung JW, Meier AK, Willistein M, Weidenweber S, Demmer U, Ermler U, et al.
    Structural basis of cyclic 1,3-diene forming acyl-coenzyme a dehydrogenases
    ChemBioChem. 2021; 22(22): 3173-3177. https://doi.org/10.1002/cbic.202100421
    DORA PSI
  • Larraufie M-H, Gao X, Xia X, Devine PJ, Kallen J, Liu D, et al.
    Phenotypic screen identifies calcineurin-sparing FK506 analogs as BMP potentiators for treatment of acute kidney injury
    Cell Chemical Biology. 2021; 28(9): 1271-1282. https://doi.org/10.1016/j.chembiol.2021.04.001
    DORA PSI
  • Lemaire ON, Müller MC, Kahnt J, Wagner T
    Structural rearrangements of a dodecameric ketol-acid reductoisomerase isolated from a marine thermophilic methanogen
    Biomolecules. 2021; 11(11): 1679 (12 pp.). https://doi.org/10.3390/biom11111679
    DORA PSI
  • Ma B, Zhang L, Sun L, Xin Z, Kumaravel G, Marcotte D, et al.
    Discovery of potent selective nonzinc binding autotaxin inhibitor BIO-32546
    ACS Medicinal Chemistry Letters. 2021; 12(7): 1124-1129. https://doi.org/10.1021/acsmedchemlett.1c00211
    DORA PSI
  • Ma EJ, Siirola E, Moore C, Kummer A, Stoeckli M, Faller M, et al.
    Machine-directed evolution of an imine reductase for activity and stereoselectivity
    ACS Catalysis. 2021; 11(20): 12433-12445. https://doi.org/10.1021/acscatal.1c02786
    DORA PSI
  • Markert C, Thoma G, Srinivas H, Bollbuck B, Lüönd RM, Miltz W, et al.
    Discovery of LYS006, a potent and highly selective inhibitor of leukotriene A4 hydrolase
    Journal of Medicinal Chemistry. 2021; 64(4): 1889-1903. https://doi.org/10.1021/acs.jmedchem.0c01955
    DORA PSI
  • Martiel I, Beale JH, Karpik A, Huang C-Y, Vera L, Olieric N, et al.
    Versatile microporous polymer-based supports for serial macromolecular crystallography
    Acta Crystallographica Section D: Structural Biology. 2021; 77(9): 1153-1167. https://doi.org/10.1107/S2059798321007324
    DORA PSI
  • Mieczkowski M, Steinmetzger C, Bessi I, Lenz AK, Schmiedel A, Holzapfel M, et al.
    Large Stokes shift fluorescence activation in an RNA aptamer by intermolecular proton transfer to guanine
    Nature Communications. 2021; 12(1): 3549 (11 pp.). https://doi.org/10.1038/s41467-021-23932-0
    DORA PSI
  • Murayama K, Kato-Murayama M, Sato T, Hosaka T, Ishiguro K, Mizuno T, et al.
    Anthocyanin 5,3′-aromatic acyltransferase from Gentiana triflora, a structural insight into biosynthesis of a blue anthocyanin
    Phytochemistry. 2021; 186: 112727 (8 pp.). https://doi.org/10.1016/j.phytochem.2021.112727
    DORA PSI
  • Perez-Borrajero C, Podvalnaya N, Holleis K, Lichtenberger R, Karaulanov E, Simon B, et al.
    Structural basis of PETISCO complex assembly during piRNA biogenesis in C. elegans
    Genes and Development. 2021; 35(17-18): 1304-1323. https://doi.org/10.1101/gad.348648.121
    DORA PSI
  • Ptacin JL, Caffaro CE, Ma L, San Jose Gall KM, Aerni HR, Acuff NV, et al.
    An engineered IL-2 reprogrammed for anti-tumor therapy using a semi-synthetic organism
    Nature Communications. 2021; 12(1): 4785 (14 pp.). https://doi.org/10.1038/s41467-021-24987-9
    DORA PSI
  • Quambusch L, Depta L, Landel I, Lubeck M, Kirschner T, Nabert J, et al.
    Cellular model system to dissect the isoform-selectivity of Akt inhibitors
    Nature Communications. 2021; 12(1): 5297 (14 pp.). https://doi.org/10.1038/s41467-021-25512-8
    DORA PSI
  • Ramharter J, Kessler D, Ettmayer P, Hofmann MH, Gerstberger T, Gmachl M, et al.
    One atom makes all the difference: Getting a foot in the door between SOS1 and KRAS
    Journal of Medicinal Chemistry. 2021; 64(10): 6569-6580. https://doi.org/10.1021/acs.jmedchem.0c01949
    DORA PSI
  • Rombouts FJR, Kusakabe K-I, Alexander R, Austin N, Borghys H, De Cleyn M, et al.
    JNJ-67569762, A 2-aminotetrahydropyridine-based selective BACE1 inhibitor targeting the S3 pocket: from discovery to clinical candidate
    Journal of Medicinal Chemistry. 2021; 64(19): 14175-14191. https://doi.org/10.1021/acs.jmedchem.1c00935
    DORA PSI
  • Romero-Romero S, Costas M, Silva Manzano D-A, Kordes S, Rojas-Ortega E, Tapia C, et al.
    The stability landscape of de novo TIM barrels explored by a modular design approach
    Journal of Molecular Biology. 2021; 433(18): 167153 (20 pp.). https://doi.org/10.1016/j.jmb.2021.167153
    DORA PSI
  • Ross B, Krapp S, Geiss-Friedlander R, Littmann W, Huber R, Kiefersauer R
    Aerosol-based ligand soaking of reservoir-free protein crystals
    Journal of Applied Crystallography. 2021; 54: 895-902. https://doi.org/10.1107/S1600576721003551
    DORA PSI
  • Rueeger H, Lueoend R, Machauer R, Veenstra SJ, Holzer P, Hurth K, et al.
    Synthesis of the potent, selective, and efficacious β-secretase (BACE1) inhibitor NB-360
    Journal of Medicinal Chemistry. 2021; 64(8): 4677-4696. https://doi.org/10.1021/acs.jmedchem.0c02143
    DORA PSI
  • Röhrig UF, Majjigapu SR, Reynaud A, Pojer F, Dilek N, Reichenbach P, et al.
    Azole-based indoleamine 2,3-dioxygenase 1 (IDO1) inhibitors
    Journal of Medicinal Chemistry. 2021; 64(4): 2205-2227. https://doi.org/10.1021/acs.jmedchem.0c01968
    DORA PSI
  • Schneider AFL, Kallen J, Ottl J, Reid PC, Ripoche S, Ruetz S, et al.
    Discovery, X-ray structure and CPP-conjugation enabled uptake of p53/MDM2 macrocyclic peptide inhibitors
    RSC Chemical Biology. 2021; 2(6): 1661-1668. https://doi.org/10.1039/D1CB00056J
    DORA PSI
  • Schutzius G, Kolter C, Bergling S, Tortelli F, Fuchs F, Renner S, et al.
    BET bromodomain inhibitors regulate keratinocyte plasticity
    Nature Chemical Biology. 2021; 17: 280-290. https://doi.org/10.1038/s41589-020-00716-z
    DORA PSI
  • Selim KA, Haffner M, Burkhardt M, Mantovani O, Neumann N, Albrecht R, et al.
    Diurnal metabolic control in cyanobacteria requires perception of second messenger signaling molecule c-di-AMP by the carbon control protein SbtB
    Science Advances. 2021; 7(50): abk0568 (13 pp.). https://doi.org/10.1126/sciadv.abk0568
    DORA PSI
  • Selim KA, Tremiño L, Marco-Marín C, Alva V, Espinosa J, Contreras A, et al.
    Functional and structural characterization of PII-like protein CutA does not support involvement in heavy metal tolerance and hints at a small-molecule carrying/signaling role
    FEBS Journal. 2021; 288(4): 1142-1162. https://doi.org/10.1111/febs.15464
    DORA PSI
  • Sheng Q, D'Alessio JA, Menezes DL, Karim C, Tang Y, Tam A, et al.
    PCA062, a P-cadherin targeting antibody-drug-conjugate, displays potent antitumor activity against P-cadherin-expressing malignancies
    Molecular Cancer Therapeutics. 2021; 20(7): 1270-1282. https://doi.org/10.1158/1535-7163.MCT-20-0708
    DORA PSI
  • Sherpa D, Chrustowicz J, Qiao S, Langlois CR, Hehl LA, Gottemukkala KV, et al.
    GID E3 ligase supramolecular chelate assembly configures multipronged ubiquitin targeting of an oligomeric metabolic enzyme
    Molecular Cell. 2021; 81(11): 2445-2459. https://doi.org/10.1016/j.molcel.2021.03.025
    DORA PSI
  • Sorigué D, Hadjidemetriou K, Blangy S, Gotthard G, Bonvalet A, Coquelle N, et al.
    Mechanism and dynamics of fatty acid photodecarboxylase
    Science. 2021; 372(6538): eabd5687 (11 pp.). https://doi.org/10.1126/science.abd5687
    DORA PSI
  • Taschner M, Basquin J, Steigenberger B, Schäfer IB, Soh YM, Basquin C, et al.
    Nse5/6 inhibits the Smc5/6 ATPase and modulates DNA substrate binding
    EMBO Journal. 2021; 40(15): e107807 (23 pp.). https://doi.org/10.15252/embj.2021107807
    DORA PSI
  • Thomson CG, Le Grand D, Dowling M, Beattie D, Elphick L, Faller M, et al.
    Development of autotaxin inhibitors: a series of tetrazole cinnamides
    Bioorganic and Medicinal Chemistry Letters. 2021; 31: 127663 (7 pp.). https://doi.org/10.1016/j.bmcl.2020.127663
    DORA PSI
  • Vara BA, Levi SM, Achab A, Candito DA, Fradera X, Lesburg CA, et al.
    Discovery of diaminopyrimidine carboxamide HPK1 inhibitors as preclinical immunotherapy tool compounds
    ACS Medicinal Chemistry Letters. 2021; 12(4): 653-661. https://doi.org/10.1021/acsmedchemlett.1c00096
    DORA PSI
  • Walter I, Adam S, Gentilini MV, Kany AM, Brengel C, Thomann A, et al.
    Structure-activity relationship and mode-of-action studies highlight 1-(4-biphenylylmethyl)-1H-imidazole-derived small molecules as potent CYP121 inhibitors
    ChemMedChem. 2021; 16(18): 2786-2801. https://doi.org/10.1002/cmdc.202100283
    DORA PSI
  • Wilhelm J, Kühn S, Tarnawski M, Gotthard G, Tünnermann J, Tänzer T, et al.
    Kinetic and structural characterization of the self-labeling protein tags HaloTag7, SNAP-tag, and CLIP-tag
    Biochemistry. 2021; 60(33): 2560-2575. https://doi.org/10.1021/acs.biochem.1c00258
    DORA PSI
  • Wurm M, Schaaf O, Reutner K, Ganesan R, Mostböck S, Pelster C, et al.
    A novel antagonistic CD73 antibody for inhibition of the immunosuppressive adenosine pathway
    Molecular Cancer Therapeutics. 2021; 20(11): 2250-2261. https://doi.org/10.1158/1535-7163.MCT-21-0107
    DORA PSI
  • Yu EC, Methot JL, Fradera X, Lesburg CA, Lacey BM, Siliphaivanh P, et al.
    Identification of potent reverse indazole inhibitors for HPK1
    ACS Medicinal Chemistry Letters. 2021; 12(3): 459-466. https://doi.org/10.1021/acsmedchemlett.0c00672
    DORA PSI
  • Zhao J, Xie H, Mehdipour AR, Safarian S, Ermler U, Münke C, et al.
    The structure of the Aquifex aeolicus MATE family multidrug resistance transporter and sequence comparisons suggest the existence of a new subfamily
    Proceedings of the National Academy of Sciences of the United States of America PNAS. 2021; 118(46): e2107335118 (11 pp.). https://doi.org/10.1073/pnas.2107335118
    DORA PSI
  • Østergaard H, Lund J, Greisen PJ, Kjellev S, Henriksen A, Lorenzen N, et al.
    FVIIIa-mimetic bispecific antibody (Mim8) ameliorates bleeding upon severe vascular challenge in hemophilia A mice
    Blood. 2021; 138(14): 1258-1268. https://doi.org/10.1182/blood.2020010331
    DORA PSI
  • Adihou H, Gopalakrishnan R, Förster T, Guéret SM, Gasper R, Geschwindner S, et al.
    A protein tertiary structure mimetic modulator of the Hippo signalling pathway
    Nature Communications. 2020; 11(1): 5425 (10 pp.). https://doi.org/10.1038/s41467-020-19224-8
    DORA PSI
  • Ajam T, De I, Petkau N, Whelan G, Pena V, Eichele G
    Alternative catalytic residues in the active site of Esco acetyltransferases
    Scientific Reports. 2020; 10(1): 9828 (13 pp.). https://doi.org/10.1038/s41598-020-66795-z
    DORA PSI
  • Angst D, Gessier F, Janser P, Vulpetti A, Wälchli R, Beerli C, et al.
    Discovery of LOU064 (remibrutinib), a potent and highly selective covalent inhibitor of Bruton's tyrosine kinase
    Journal of Medicinal Chemistry. 2020; 63(10): 5102-5118. https://doi.org/10.1021/acs.jmedchem.9b01916
    DORA PSI
  • Bokhovchuk F, Mesrouze Y, Delaunay C, Martin T, Villard F, Meyerhofer M, et al.
    Identification of FAM181A and FAM181B as new interactors with the TEAD transcription factors
    Protein Science. 2020; 29(2): 509-520. https://doi.org/10.1002/pro.3775
    DORA PSI
  • Borreschmidt Hansen B, Jepsen TH, Larsen M, Sindet R, Vifian T, Nørreskov Burhardt M, et al.
    Fragment-based discovery of pyrazolopyridones as JAK1 inhibitors with excellent subtype selectivity
    Journal of Medicinal Chemistry. 2020; 63(3): 7008-7032. https://doi.org/10.1021/acs.jmedchem.0c00359
    DORA PSI
  • Buonfiglio R, Prati F, Bischetti M, Cavarischia C, Furlotti G, Ombrato R
    Discovery of novel imidazopyridine GSK-3β inhibitors supported by cmputational approaches
    Molecules. 2020; 25(9): 2163 (29 pp.). https://doi.org/10.3390/molecules25092163
    DORA PSI
  • Cheng R, Huang C-Y, Hennig M, Nar H, Schnapp G
    In situ crystallography as an emerging method for structure solution of membrane proteins: the case of CCR2A
    FEBS Journal. 2020; 287(5): 866-873. https://doi.org/10.1111/febs.15098
    DORA PSI
  • Cuozzo JW, Clark MA, Keefe AD, Kohlmann A, Mulvihill M, Ni H, et al.
    Novel autotaxin inhibitor for the treatment of idiopathic pulmonary fibrosis: a clinical candidate discovered using DNA-encoded chemistry
    Journal of Medicinal Chemistry. 2020; 63(14): 7840-7856. https://doi.org/10.1021/acs.jmedchem.0c00688
    DORA PSI
  • DeRatt LG, Pietsch EC, Tanner A, Shaffer P, Jacoby E, Wang W, et al.
    A carboxylic acid isostere screen of the DHODH inhibitor Brequinar
    Bioorganic and Medicinal Chemistry Letters. 2020; 30(22): 127589 (5 pp.). https://doi.org/10.1016/j.bmcl.2020.127589
    DORA PSI
  • Dengl S, Mayer K, Bormann F, Duerr H, Hoffmann E, Nussbaum B, et al.
    Format chain exchange (FORCE) for high-throughput generation of bispecific antibodies in combinatorial binder-format matrices
    Nature Communications. 2020; 11(1): 4974 (11 pp.). https://doi.org/10.1038/s41467-020-18477-7
    DORA PSI
  • Dodonova SO, Zhu F, Dienemann C, Taipale J, Cramer P
    Nucleosome-bound SOX2 and SOX11 structures elucidate pioneer factor function
    Nature. 2020; 580(7805): 669-672. https://doi.org/10.1038/s41586-020-2195-y
    DORA PSI
  • Drew SL, Thomas-Tran R, Beatty JW, Fournier J, Lawson KV, Miles DH, et al.
    Discovery of potent and selective PI3Kγ inhibitors
    Journal of Medicinal Chemistry. 2020; 63(19): 11235-11257. https://doi.org/10.1021/acs.jmedchem.0c01203
    DORA PSI
  • Du X, Moore J, Blank BR, Eksterowicz J, Sutimantanapi D, Yuen N, et al.
    Orally bioavailable small-molecule CD73 inhibitor (OP-5244) reverses immunosuppression through blockade of adenosine production
    Journal of Medicinal Chemistry. 2020; 63(18): 10433-10459. https://doi.org/10.1021/acs.jmedchem.0c01086
    DORA PSI
  • Ebenhoch R, Prinz S, Kaltwasser S, Mills DJ, Meinecke R, Rübbelke M, et al.
    A hybrid approach reveals the allosteric regulation of GTP cyclohydrolase I
    Proceedings of the National Academy of Sciences of the United States of America PNAS. 2020; 117(50): 31838-31849. https://doi.org/10.1073/pnas.2013473117
    DORA PSI
  • Erdogan M, Fabritius A, Basquin J, Griesbeck O
    Targeted in situ protein diversification and intra-organelle validation in mammalian cells
    Cell Chemical Biology. 2020; 27(5): 610-621. https://doi.org/10.1016/j.chembiol.2020.02.004
    DORA PSI
  • Ernst C, Kayastha K, Koch T, Venceslau SS, Pereira IAC, Demmer U, et al.
    Structural and spectroscopic characterization of a HdrA-like subunit from Hyphomicrobium denitrificans
    FEBS Journal. 2020; 288(5): 1664-1678. https://doi.org/10.1111/febs.15505
    DORA PSI
  • Farrants H, Tarnawski M, Müller TG, Otsuka S, Hiblot J, Koch B, et al.
    Chemogenetic control of nanobodies
    Nature Methods. 2020; 17(3): 279-282. https://doi.org/10.1038/s41592-020-0746-7
    DORA PSI
  • Favretto F, Baker JD, Strohäker T, Andreas LB, Blair LJ, Becker S, et al.
    The molecular basis of the interaction of cyclophilin A with α-synuclein
    Angewandte Chemie International Edition. 2020; 59(14): 5692-5695. https://doi.org/10.1002/anie.201914878
    DORA PSI
  • Fuchs A-L, Wurm JP, Neu A, Sprangers R
    Molecular basis of the selective processing of short mRNA substrates by the DcpS mRNA decapping enzyme
    Proceedings of the National Academy of Sciences of the United States of America PNAS. 2020; 117(32): 19237-19244. https://doi.org/10.1073/pnas.2009362117
    DORA PSI
  • Gasser C, Delazer I, Neuner E, Pascher K, Brillet K, Klotz S, et al.
    Thioguanosine conversion enables mRNA-lifetime evaluation by RNA sequencing using double metabolic labeling (TUC-seq DUAL)
    Angewandte Chemie International Edition. 2020; 59(17): 6881-6886. https://doi.org/10.1002/anie.201916272
    DORA PSI
  • Goepfert A, Lehmann S, Blank J, Kolbinger F, Rondeau JM
    Structural analysis reveals that the cytokine IL-17F forms a homodimeric complex with receptor IL-17RC to drive IL-17RA-independent signaling
    Immunity. 2020; 52(3): 499-512. https://doi.org/10.1016/j.immuni.2020.02.004
    DORA PSI
  • Haltenhof T, Kotte A, De Bortoli F, Schiefer S, Meinke S, Emmerichs A-K, et al.
    A conserved kinase-based body-temperature sensor globally controls alternative splicing and gene expression
    Molecular Cell. 2020; 78(1): 57-69.e4. https://doi.org/10.1016/j.molcel.2020.01.028
    DORA PSI
  • He Q, Toh JD, Ero R, Qiao Z, Kumar V, Serra A, et al.
    The unusual di-domain structure of Dunaliella salina glycerol-3-phosphate dehydrogenase enables direct conversion of dihydroxyacetone phosphate to glycerol
    Plant Journal. 2020; 102(1): 153-164. https://doi.org/10.1111/tpj.14619
    DORA PSI
  • Hough MA, Conradie J, Strange RW, Antonyuk SV, Eady RR, Ghosh A, et al.
    Nature of the copper-nitrosyl intermediates of copper nitrite reductases during catalysis
    Chemical Science. 2020; 11(46): 12485-12492. https://doi.org/10.1039/d0sc04797j
    DORA PSI
  • Hu Z, Wang C, Glunz PW, Li J, Cheadle NL, Chen AY, et al.
    Discovery of a phenylpyrazole amide ROCK inhibitor as a tool molecule for in vivo studies
    Bioorganic and Medicinal Chemistry Letters. 2020; 30(21): 127495 (4 pp.). https://doi.org/10.1016/j.bmcl.2020.127495
    DORA PSI
  • Huang C-Y, Olieric V, Caffrey M, Wang M
    In meso in situ serial X-Ray crystallography (IMISX): a protocol for membrane protein structure determination at the Swiss Light Source
    In: Perez C, Maier T, eds. Expression, purification, and structural biology of membrane proteins. Methods in molecular biology. New York: Humana; 2020:293-319. https://doi.org/10.1007/978-1-0716-0373-4_20
    DORA PSI
  • Huang G, Wagner T, Demmer U, Warkentin E, Ermler U, Shima S
    The hydride transfer process in NADP-dependent methylene-tetrahydromethanopterin dehydrogenase
    Journal of Molecular Biology. 2020; 432(7): 2042-2054. https://doi.org/10.1016/j.jmb.2020.01.042
    DORA PSI
  • Hughes N, Erbel P, Bornancin F, Wiesmann C, Schiering N, Villard F, et al.
    Stabilizing inactive conformations of MALT1 as an effective approach to inhibit its protease activity
    Advanced Therapeutics. 2020; 3(9): 2000078 (8 pp.). https://doi.org/10.1002/adtp.202000078
    DORA PSI
  • Huwald D, Duda S, Gasper R, Olieric V, Hofmann E, Hemschemeier A
    Distinctive structural properties of THB11, a pentacoordinate Chlamydomonas reinhardtii truncated hemoglobin with N- and C-terminal extensions
    Journal of Biological Inorganic Chemistry. 2020; 25: 267-283. https://doi.org/10.1007/s00775-020-01759-2
    DORA PSI
  • Kalliokoski T, Rummakko P, Rantanen M, Blaesse M, Augustin M, Ummenthala GR, et al.
    Discovery of sulfonamides and 9-oxo-2,8-diazaspiro[5,5]undecane-2-carboxamides as human kynurenine aminotransferase 2 (KAT2) inhibitors
    Bioorganic and Medicinal Chemistry Letters. 2020; 30(8): 127060 (6 pp.). https://doi.org/10.1016/j.bmcl.2020.127060
    DORA PSI
  • Katayama K, Ishii K, Tsuda E, Yotsumoto K, Hiramoto K, Suzuki M, et al.
    Discovery of novel histone lysine methyltransferase G9a/GLP (EHMT2/1) inhibitors: Design, synthesis, and structure-activity relationships of 2,4-diamino-6-methylpyrimidines
    Bioorganic and Medicinal Chemistry Letters. 2020; 30(20): 127475 (5 pp.). https://doi.org/10.1016/j.bmcl.2020.127475
    DORA PSI
  • Kawanami T, Karki RG, Cody E, Liu Q, Liang G, Ksander GM, et al.
    Structure-guided design of substituted biphenyl butanoic acid derivatives as neprilysin inhibitors
    ACS Medicinal Chemistry Letters. 2020; 11(2): 188-194. https://doi.org/10.1021/acsmedchemlett.9b00578
    DORA PSI
  • Knoepfel T, Nimsgern P, Jacquier S, Bourrel M, Vangrevelinghe E, Glatthar R, et al.
    Target-based identification and optimization of 5-indazol-5-yl pyridones as Toll-like receptor 7 and 8 antagonists using a biochemical TLR8 antagonist competition assay
    Journal of Medicinal Chemistry. 2020; 63(15): 8276-8295. https://doi.org/10.1021/acs.jmedchem.0c00130
    DORA PSI
  • Lampret O, Duan J, Hofmann E, Winkler M, Armstrong FA, Happe T
    The roles of long-range proton-coupled electron transfer in the directionality and efficiency of [FeFe]-hydrogenases
    Proceedings of the National Academy of Sciences of the United States of America PNAS. 2020; 117(34): 20520-20529. https://doi.org/10.1073/pnas.2007090117
    DORA PSI
  • Lategahn J, Hardick J, Grabe T, Niggenaber J, Jeyakumar K, Keul M, et al.
    Targeting Her2-insYVMA with covalent inhibitors - a focused compound screening and structure-based design approach
    Journal of Medicinal Chemistry. 2020; 63(20): 11725-11755. https://doi.org/10.1021/acs.jmedchem.0c00870
    DORA PSI
  • Leger PR, Hu DX, Biannic B, Bui M, Han X, Karbarz E, et al.
    Discovery of potent, selective, and orally bioavailable inhibitors of USP7 with in vivo antitumor activity
    Journal of Medicinal Chemistry. 2020; 63(10): 5398-5420. https://doi.org/10.1021/acs.jmedchem.0c00245
    DORA PSI
  • Liu Y, Wu J, Zhou M, Chen W, Li D, Wang Z, et al.
    Discovery of 3-pyridyl isoindolin-1-one derivatives as potent, selective, and orally active aldosterone synthase (CYP11B2) inhibitors
    Journal of Medicinal Chemistry. 2020; 63(13): 6876-6897. https://doi.org/10.1021/acs.jmedchem.0c00233
    DORA PSI
  • Lorthiois E, Roache J, Barnes-Seeman D, Altmann E, Hassiepen U, Turner G, et al.
    Structure-based design and preclinical characterization of selective and orally bioavailable factor XIa inhibitors: demonstrating the power of an integrated S1 protease family approach
    Journal of Medicinal Chemistry. 2020; 63(15): 8088-8113. https://doi.org/10.1021/acs.jmedchem.0c00279
    DORA PSI
  • Lunk I, Litty FA, Hennig S, Vetter IR, Kotthaus J, Altmann KS, et al.
    Discovery of N-(4-Aminobutyl)-N′-(2-methoxyethyl)guanidine as the first selective, nonamino acid, catalytic site inhibitor of human dimethylarginine dimethylaminohydrolase-1 (hDDAH-1)
    Journal of Medicinal Chemistry. 2020; 63(1): 425-432. https://doi.org/10.1021/acs.jmedchem.9b01230
    DORA PSI
  • Lučić M, Svistunenko DA, Wilson MT, Chaplin AK, Davy B, Ebrahim A, et al.
    Serial femtosecond zero dose crystallography captures a water-free distal heme site in a dye‐decolourising peroxidase to reveal a catalytic role for an arginine in FeIV=O formation
    Angewandte Chemie International Edition. 2020; 59(48): 21656-21662. https://doi.org/10.1002/anie.202008622
    DORA PSI
  • Mainolfi N, Ehara T, Karki RG, Anderson K, Mac Sweeney A, Liao SM, et al.
    Discovery of 4-((2S,4S)-4-ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic acid (LNP023), a factor B inhibitor specifically designed to be applicable to treating a diverse array of complement mediated diseases
    Journal of Medicinal Chemistry. 2020; 63: 5697-5722. https://doi.org/10.1021/acs.jmedchem.9b01870
    DORA PSI
  • Martiel I, Buntschu D, Meier N, Gobbo A, Panepucci E, Schneider R, et al.
    The TELL automatic sample changer for macromolecular crystallography
    Journal of Synchrotron Radiation. 2020; 27: 860-863. https://doi.org/10.1107/S1600577520002416
    DORA PSI
  • Mehr A, Henneberg F, Chari A, Görlich D, Huyton T
    The copper(II)-binding tripeptide GHK, a valuable crystallization and phasing tag for macromolecular crystallography
    Acta Crystallographica Section D: Structural Biology. 2020; 76(12): 1222-1232. https://doi.org/10.1107/S2059798320013741
    DORA PSI
  • Mesrouze Y, Aguilar G, Bokhovchuk F, Martin T, Delaunay C, Villard F, et al.
    A new perspective on the interaction between the Vg/VGLL1-3 proteins and the TEAD transcription factors
    Scientific Reports. 2020; 10: 17442 (12 pp.). https://doi.org/10.1038/s41598-020-74584-x
    DORA PSI
  • Metrick CM, Peterson EA, Santoro JC, Enyedy IJ, Murugan P, Chen TY, et al.
    Human PLD structures enable drug design and characterization of isoenzyme selectivity
    Nature Chemical Biology. 2020; 16: 391-399. https://doi.org/10.1038/s41589-019-0458-4
    DORA PSI
  • Mishra A, Castañeda TR, Bader E, Elshorst B, Cummings S, Scherer P, et al.
    Triantennary GalNAc molecular imaging probes for monitoring hepatocyte function in a rat model of nonalcoholic steatohepatitis
    Advanced Science. 2020; 7(24): 2002997 (9 pp.). https://doi.org/10.1002/advs.202002997
    DORA PSI
  • Münzker L, Petrick JK, Schleberger C, Clavel D, Cornaciu I, Wilcken R, et al.
    Fragment-based discovery of non-bisphosphonate binders of Trypanosoma brucei farnesyl pyrophosphate synthase
    ChemBioChem. 2020; 21(21): 3096-3111. https://doi.org/10.1002/cbic.202000246
    DORA PSI
  • Niggenaber J, Heyden L, Grabe T, Muller MP, Lategahn J, Rauh D
    Complex crystal structures of EGFR with third-generation kinase inhibitors and simultaneously bound allosteric ligands
    ACS Medicinal Chemistry Letters. 2020; 11(12): 2484-2490. https://doi.org/10.1021/acsmedchemlett.0c00472
    DORA PSI
  • Nostadt R, Hilbert M, Nizam S, Rovenich H, Wawra S, Martin J, et al.
    A secreted fungal histidine- and alanine-rich protein regulates metal ion homeostasis and oxidative stress
    New Phytologist. 2020; 227(4): 1174-1188. https://doi.org/10.1111/nph.16606
    DORA PSI
  • Overdijk MB, Strumane K, Beurskens FJ, Ortiz Buijsse A, Vermot-Desroches C, Vuillermoz BS, et al.
    Dual epitope targeting and enhanced hexamerization by DR5 antibodies as a novel approach to induce potent antitumor activity through DR5 agonism
    Molecular Cancer Therapeutics. 2020; 19(10): 2126-2138. https://doi.org/10.1158/1535-7163.MCT-20-0044
    DORA PSI
  • Pantoom S, Konstantinidis G, Voss S, Han H, Hofnagel O, Li Z, et al.
    RAB33B recruits the ATG16L1 complex to the phagophore via a noncanonical RAB binding protein
    Autophagy. 2020; 17(9): 2290-2304. https://doi.org/10.1080/15548627.2020.1822629
    DORA PSI
  • Parks CD, Gaieb Z, Chiu M, Yang H, Shao C, Walters WP, et al.
    D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies
    Journal of Computer-Aided Molecular Design. 2020; 34(2): 99-119. https://doi.org/10.1007/s10822-020-00289-y
    DORA PSI
  • Pissot Soldermann C, Simic O, Renatus M, Erbel P, Melkko S, Wartmann M, et al.
    Discovery of potent, highly selective, and in vivo efficacious, allosteric MALT1 inhibitors by iterative scaffold morphing
    Journal of Medicinal Chemistry. 2020; 63(23): 14576-14593. https://doi.org/10.1021/acs.jmedchem.0c01245
    DORA PSI

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