Publications

PDB structures measured at X10SA


 

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

  • 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
  • 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
  • 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
  • Dietl A, Barends TRM
    Dynamics in an unusual acyl carrier protein from a ladderane lipid-synthesizing organism
    Proteins. 2021. https://doi.org/10.1002/prot.26187
    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. 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
  • 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
  • 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. 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
  • 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. https://doi.org/10.1016/j.chembiol.2021.04.001
    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
  • 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. 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, 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 anti-tumor 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
  • 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
  • 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. 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. 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
  • 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. 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
  • Prati F, Buonfiglio R, Furlotti G, Cavarischia C, Mangano G, Picollo R, et al.
    Optimization of indazole-based GSK-3 inhibitors with mitigated hERG issue and in vivo activity in a mood disorder model
    ACS Medicinal Chemistry Letters. 2020; 11(5): 825-831. https://doi.org/10.1021/acsmedchemlett.9b00633
    DORA PSI
  • Pu Q, Zhang H, Guo L, Cheng M, Doty AC, Ferguson H, et al.
    Discovery of potent and orally available bicyclo[1.1.1]pentane-derived indoleamine-2,3-dioxygenase 1 (IDO1) inhibitors
    ACS Medicinal Chemistry Letters. 2020; 11(8): 1548-1554. https://doi.org/10.1021/acsmedchemlett.0c00195
    DORA PSI
  • Rai A, Bleimling N, Vetter IR, Goody RS
    The mechanism of activation of the actin binding protein EHBP1 by Rab8 family members
    Nature Communications. 2020; 11(1): 4187 (16 pp.). https://doi.org/10.1038/s41467-020-17792-3
    DORA PSI
  • Richter K, Rufer AC, Muller M, Burger D, Casagrande F, Grossenbacher T, et al.
    Small molecule AX-024 reduces T cell proliferation independently of CD3ε/Nck1 interaction, which is governed by a domain swap in the Nck1-SH3.1 domain
    Journal of Biological Chemistry. 2020; 295(23): 7849-7864. https://doi.org/10.1074/JBC.RA120.012788
    DORA PSI
  • Rondelet A, Lin Y-C, Singh D, Porfetye AT, Thakur HC, Hecker A, et al.
    Clathrin's adaptor interaction sites are repurposed to stabilize microtubules during mitosis
    Journal of Cell Biology. 2020; 219(2): e201907083 (29 pp.). https://doi.org/10.1083/jcb.201907083
    DORA PSI
  • Rübbelke M, Fiegen D, Bauer M, Binder F, Hamilton J, King J, et al.
    Locking mixed-lineage kinase domain-like protein in its auto-inhibited state prevents necroptosis
    Proceedings of the National Academy of Sciences of the United States of America PNAS. 2020; 117(52): 33272-33281. https://doi.org/10.1073/pnas.2017406117
    DORA PSI
  • Schmitz RA, Dietl A, Müller M, Berben T, Op Den Camp HJM, Barends TRM
    Structure of the 4-hydroxy-tetrahydrodipicolinate synthase from the thermoacidophilic methanotroph Methylacidiphilum fumariolicum SolV and the phylogeny of the aminotransferase pathway
    Acta Crystallographica Section F: Structural Biology and Crystallization Communications. 2020; 76: 199-208. https://doi.org/10.1107/S2053230X20005294
    DORA PSI
  • Schröder M, Filippakopoulos P, Schwalm MP, Ferrer CA, Drewry DH, Knapp S, et al.
    Crystal structure and inhibitor identifications reveal targeting opportunity for the atypical MAPK kinase ERK3
    International Journal of Molecular Sciences. 2020; 21(21): 7953 (14 pp.). https://doi.org/10.3390/ijms21217953
    DORA PSI
  • Solomon I, Amann M, Goubier A, Arce Vargas F, Zervas D, Qing C, et al.
    CD25-Treg-depleting antibodies preserving IL-2 signaling on effector T cells enhance effector activation and antitumor immunity
    Nature Cancer. 2020; 1: 1153-1166. https://doi.org/10.1038/s43018-020-00133-0
    DORA PSI
  • Spinck M, Neumann-Staubitz P, Ecke M, Gasper R, Neumann H
    Evolved, selective erasers of distinct lysine acylations
    Angewandte Chemie International Edition. 2020; 59(27): 11142-11149. https://doi.org/10.1002/anie.202002899
    DORA PSI
  • Subramanian G, Vairagoundar R, Bowen SJ, Roush N, Zachary T, Javens C, et al.
    Synthetic inhibitor leads of human tropomyosin receptor kinase A (hTrkA)
    RSC Medicinal Chemistry. 2020; 11(3): 370-377. https://doi.org/10.1039/c9md00554d
    DORA PSI
  • Tortorici MA, Beltramello M, Lempp FA, Pinto D, Dang HV, Rosen LE, et al.
    Ultrapotent human antibodies protect against SARS-CoV-2 challenge via multiple mechanisms
    Science. 2020; 370(6519): 950-957. https://doi.org/10.1126/science.abe3354
    DORA PSI
  • Velcicky J, Wilcken R, Cotesta S, Janser P, Schlapbach A, Wagner T, et al.
    Discovery and optimization of novel SUCNR1 inhibitors: design of zwitterionic derivatives with a salt bridge for the improvement of oral exposure
    Journal of Medicinal Chemistry. 2020; 63(17): 9856-9875. https://doi.org/10.1021/acs.jmedchem.0c01020
    DORA PSI
  • Wiseman B, Högbom M
    Conformational changes in apolipoprotein N-acyltransferase (Lnt)
    Scientific Reports. 2020; 10(1): 639 (11 pp.). https://doi.org/10.1038/s41598-020-57419-7
    DORA PSI
  • Zyla D, Echeverria B, Glockshuber R
    Donor strand sequence, rather than donor strand orientation, determines the stability and non-equilibrium folding of the type 1 pilus subunit FimA
    Journal of Biological Chemistry. 2020; 295(35): 12437-12448. https://doi.org/10.1074/jbc.ra120.014324
    DORA PSI
  • Adlakha J, Karamichali I, Sangwallek J, Deiss S, Bär K, Coles M, et al.
    Characterization of MCU-binding proteins MCUR1 and CCDC90B — representatives of a protein family conserved in prokaryotes and eukaryotic organelles
    Structure. 2019; 27(3): 464-475.e6. https://doi.org/10.1016/j.str.2018.11.004
    DORA PSI
  • Afanasieva E, Chaudhuri I, Martin J, Hertle E, Ursinus A, Alva V, et al.
    Structural diversity of oligomeric β-propellers with different numbers of identical blades
    eLife. 2019; 8: e49853 (15 pp.). https://doi.org/10.7554/eLife.49853
    DORA PSI
  • Akram M, Dietl A, Mersdorf U, Prinz S, Maalcke W, Keltjens J, et al.
    A 192-heme electron transfer network in the hydrazine dehydrogenase complex
    Science Advances. 2019; 5(4): eaav4310 (7 pp.). https://doi.org/10.1126/sciadv.aav4310
    DORA PSI
  • Akram M, Reimann J, Dietl A, Menzel A, Versantvoort W, Kartal B, et al.
    A nitric oxide-binding heterodimeric cytochrome c complex from the anammox bacterium Kuenenia stuttgartiensis binds to hydrazine synthase
    Journal of Biological Chemistry. 2019; 294(45): 16712-16728. https://doi.org/10.1074/jbc.RA119.008788
    DORA PSI
  • Aksu M, Trakhanov S, Vera Rodriguez A, Görlich D
    Structural basis for the nuclear import and export functions of the biportin Pdr6/Kap122
    Journal of Cell Biology. 2019; 218(6): 1839-1852. https://doi.org/10.1083/jcb.201812093
    DORA PSI
  • Apel A-K, Cheng RKY, Tautermann CS, Brauchle M, Huang C-Y, Pautsch A, et al.
    Crystal structure of CC chemokine receptor 2A in complex with an orthosteric antagonist provides insights for the design of selective antagonists
    Structure. 2019; 27(3): 427-438.e5. https://doi.org/10.1016/j.str.2018.10.027
    DORA PSI
  • Bartolini D, Bührmann M, Barreca ML, Manfroni G, Cecchetti V, Rauh D, et al.
    Co-crystal structure determination and cellular evaluation of 1,4-dihydropyrazolo[4,3-c] [1,2] benzothiazine 5,5-dioxide p38α MAPK inhibitors
    Biochemical and Biophysical Research Communications. 2019; 511(3): 579-586. https://doi.org/10.1016/j.bbrc.2019.02.063
    DORA PSI
  • Basu S, Kaminski JW, Panepucci E, Huang C-Y, Warshamanage R, Wang M, et al.
    Automated data collection and real-time data analysis suite for serial synchrotron crystallography
    Journal of Synchrotron Radiation. 2019; 26(1): 244-252. https://doi.org/10.1107/S1600577518016570
    DORA PSI
  • Bokhovchuk F, Mesrouze Y, Izaac A, Meyerhofer M, Zimmermann C, Fontana P, et al.
    Molecular and structural characterization of a TEAD mutation at the origin of Sveinsson's chorioretinal atrophy
    FEBS Journal. 2019; 286(12): 2381-2398. https://doi.org/10.1111/febs.14817
    DORA PSI
  • Brünle S, Eisinger ML, Poppe J, Mills DJ, Langer JD, Vonck J, et al.
    Molybdate pumping into the molybdenum storage protein via an ATP-powered piercing mechanism
    Proceedings of the National Academy of Sciences of the United States of America PNAS. 2019; 116(52): 26497-26504. https://doi.org/10.1073/pnas.1913031116
    DORA PSI
  • Chaikuad A, Thangaratnarajah C, von Delft F, Bullock AN
    Structural consequences of BMPR2 kinase domain mutations causing pulmonary arterial hypertension
    Scientific Reports. 2019; 9(1): 18351 (10 pp.). https://doi.org/10.1038/s41598-019-54830-7
    DORA PSI
  • Chen Y, Cramer P
    Structure of the super-elongation complex subunit AFF4 C-terminal homology domain reveals requirements for AFF homo-and heterodimerization
    Journal of Biological Chemistry. 2019; 294(27): 10663-10673. https://doi.org/10.1074/jbc.RA119.008577
    DORA PSI
  • Claus C, Ferrara C, Xu W, Sam J, Lang S, Uhlenbrock F, et al.
    Tumor-targeted 4-1BB agonists for combination with T cell bispecific antibodies as off-the-shelf therapy
    Science Translational Medicine. 2019; 11(496): eaav5989 (12 pp.). https://doi.org/10.1126/scitranslmed.aav5989
    DORA PSI
  • Darowski D, Jost C, Stubenrauch K, Wessels U, Benz J, Ehler A, et al.
    P329G-CAR-J: a novel Jurkat-NFAT-based CAR-T reporter system recognizing the P329G Fc mutation
    Protein Engineering Design & Selection. 2019; 32(5): 207-218. https://doi.org/10.1093/protein/gzz027
    DORA PSI
  • Deshpande I, Keusch JJ, Challa K, Iesmantavicius V, Gasser SM, Gut H
    The Sir4 H-BRCT domain interacts with phospho-proteins to sequester and repress yeast heterochromatin
    EMBO Journal. 2019; 38(20): e101744 (18 pp.). https://doi.org/10.15252/embj.2019101744
    DORA PSI
  • Ebenhoch R, Akhdar A, Reboll MR, Korf-Klingebiel M, Gupta P, Armstrong J, et al.
    Crystal structure and receptor-interacting residues of MYDGF - a protein mediating ischemic tissue repair
    Nature Communications. 2019; 10(1): 5379 (10 pp.). https://doi.org/10.1038/s41467-019-13343-7
    DORA PSI
  • Engelhardt H, Böse D, Petronczki M, Scharn D, Bader G, Baum A, et al.
    Start selective and rigidify: the discovery path toward a next generation of EGFR tyrosine kinase inhibitors
    Journal of Medicinal Chemistry. 2019; 62(22): 10272-10293. https://doi.org/10.1021/acs.jmedchem.9b01169
    DORA PSI
  • Ernst P, Honegger A, van der Valk F, Ewald C, Mittl PRE, Plückthun A
    Rigid fusions of designed helical repeat binding proteins efficiently protect a binding surface from crystal contacts
    Scientific Reports. 2019; 9(1): 16162 (10 pp.). https://doi.org/10.1038/s41598-019-52121-9
    DORA PSI
  • Farnaby W, Koegl M, Roy MJ, Whitworth C, Diers E, Trainor N, et al.
    BAF complex vulnerabilities in cancer demonstrated via structure-based PROTAC design
    Nature Chemical Biology. 2019; 15(7): 672-680. https://doi.org/10.1038/s41589-019-0294-6
    DORA PSI
  • Fournier J, Chen K, Mailyan AK, Jackson JJ, Buckman BO, Emayan K, et al.
    Total synthesis of covalent cysteine protease inhibitor N-desmethyl thalassospiramide C and crystallographic evidence for its mode of action
    Organic Letters. 2019; 21(2): 508-512. https://doi.org/10.1021/acs.orglett.8b03821
    DORA PSI
  • Friedel K, Popp MA, Matern JCJ, Gazdag EM, Thiel IV, Volkmann G, et al.
    A functional interplay between intein and extein sequences in protein splicing compensates for the essential block B histidine
    Chemical Science. 2019; 10(1): 239-251. https://doi.org/10.1039/C8SC01074A
    DORA PSI
  • Furet P, Salem B, Mesrouze Y, Schmelzle T, Lewis I, Kallen J, et al.
    Structure-based design of potent linear peptide inhibitors of the YAP-TEAD protein-protein interaction derived from the YAP omega-loop sequence
    Bioorganic and Medicinal Chemistry Letters. 2019; 29(16): 2316-2319. https://doi.org/10.1016/j.bmcl.2019.06.022
    DORA PSI
  • Greenidge PA, Blommers MJJ, Priestle JP, Hunziker J
    How to computationally stack the deck for hit-to-lead generation: in silico molecular interaction energy profiling for de novo siRNA guide strand surrogate selection
    Journal of Chemical Information and Modeling. 2019; 59(5): 1897-1908. https://doi.org/10.1021/acs.jcim.8b00892
    DORA PSI
  • Heim C, Pliatsika D, Mousavizadeh F, Bär K, Hernandez Alvarez B, Giannis A, et al.
    De-novo design of cereblon (CRBN) effectors guided by natural hydrolysis products of thalidomide derivatives
    Journal of Medicinal Chemistry. 2019; 62(14): 6615-6629. https://doi.org/10.1021/acs.jmedchem.9b00454
    DORA PSI
  • Hemmann JL, Wagner T, Shima S, Vorholt JA
    Methylofuran is a prosthetic group of the formyltransferase/hydrolase complex and shuttles one-carbon units between two active sites
    Proceedings of the National Academy of Sciences of the United States of America PNAS. 2019; 116(51): 25583-25590. https://doi.org/10.1073/pnas.1911595116
    DORA PSI
  • Himmelbauer MK, Xin Z, Jones JH, Enyedy I, King K, Marcotte DJ, et al.
    Rational design and optimization of a novel class of macrocyclic apoptosis signal-regulating kinase 1 inhibitors
    Journal of Medicinal Chemistry. 2019; 62(23): 10740-10756. https://doi.org/10.1021/acs.jmedchem.9b01206
    DORA PSI
  • Hoegenauer K, Kallen J, Jiménez-Núñez E, Strang R, Ertl P, Cooke NG, et al.
    Structure-based and property-driven optimization of N-aryl imidazoles toward potent and selective oral RORγt inhibitors
    Journal of Medicinal Chemistry. 2019; 62(23): 10816-10832. https://doi.org/10.1021/acs.jmedchem.9b01291
    DORA PSI
  • Huang G, Wagner T, Wodrich MD, Ataka K, Bill E, Ermler U, et al.
    The atomic-resolution crystal structure of activated [Fe]-hydrogenase
    Nature Catalysis. 2019; 2(6): 537-543. https://doi.org/10.1038/s41929-019-0289-4
    DORA PSI
  • Jeganathan S, Wendt M, Kiehstaller S, Brancaccio D, Kuepper A, Pospiech N, et al.
    Constrained peptides with fine-tuned flexibility inhibit NF-Y transcription factor assembly
    Angewandte Chemie International Edition. 2019; 58(48): 17351-17358. https://doi.org/10.1002/anie.201907901
    DORA PSI
  • Kallen J, Izaac A, Chau S, Wirth E, Schoepfer J, Mah R, et al.
    Structural states of Hdm2 and HdmX: X-ray elucidation of adaptations and binding interactions for different chemical compound classes
    ChemMedChem. 2019; 14(14): 1305-1314. https://doi.org/10.1002/cmdc.201900201
    DORA PSI
  • Karki RG, Powers J, Mainolfi N, Anderson K, Belanger DB, Liu D, et al.
    Design, synthesis, and preclinical characterization of selective factor D inhibitors targeting the alternative complement pathway
    Journal of Medicinal Chemistry. 2019; 62(9): 4656-4668. https://doi.org/10.1021/acs.jmedchem.9b00271
    DORA PSI
  • Kawase T, Nakazawa T, Eguchi T, Tsuzuki H, Ueno Y, Amano Y, et al.
    Effect of Fms-like tyrosine kinase 3 (FLT3) ligand (FL) on antitumor activity of gilteritinib, a FLT3 inhibitor, in mice xenografted with FL-overexpressing cells
    Oncotarget. 2019; 10(58): 6111-6123. https://doi.org/10.18632/oncotarget.27222
    DORA PSI
  • Keskeny C, Raisch T, Sgromo A, Igreja C, Bhandari D, Weichenrieder O, et al.
    A conserved CAF40-binding motif in metazoan NOT4 mediates association with the CCR4-NOT complex
    Genes and Development. 2019; 33(3-4): 236-252. https://doi.org/10.1101/gad.320952.118
    DORA PSI
  • Koch AW, Schiering N, Melkko S, Ewert S, Salter J, Zhang Y, et al.
    MAA868, a novel FXI antibody with a unique binding mode, shows durable effects on markers of anticoagulation in humans
    Blood. 2019; 133(13): 1507-1516. https://doi.org/10.1182/blood-2018-10-880849
    DORA PSI
  • Koizumi Y, Tanaka Y, Matsumura T, Kadoh Y, Miyoshi H, Hongu M, et al.
    Discovery of a pyrazolo[1,5-α]pyrimidine derivative (MT-3014) as a highly selective PDE10A inhibitor via core structure transformation from the stilbene moiety
    Bioorganic and Medicinal Chemistry. 2019; 27(15): 3440-3450. https://doi.org/10.1016/j.bmc.2019.06.021
    DORA PSI
  • Kutin Y, Kositzki R, Branca RMM, Srinivas V, Lundin D, Haumann M, et al.
    Chemical flexibility of heterobimetallic Mn/Fe cofactors: R2lox and R2c proteins
    Journal of Biological Chemistry. 2019; 294(48): 18372-18386. https://doi.org/10.1074/jbc.RA119.010570
    DORA PSI
  • Laraia L, Friese A, Corkery DP, Konstantinidis G, Erwin N, Hofer W, et al.
    The cholesterol transfer protein GRAMD1A regulates autophagosome biogenesis
    Nature Chemical Biology. 2019; 15(7): 710-720. https://doi.org/10.1038/s41589-019-0307-5
    DORA PSI
  • Lategahn J, Keul M, Klövekorn P, Tumbrink HL, Niggenaber J, Müller MP, et al.
    Inhibition of osimertinib-resistant epidermal growth factor receptor EGFR-T790M/C797S
    Chemical Science. 2019; 10(46): 10789-10801. https://doi.org/10.1039/c9sc03445e
    DORA PSI
  • McNally R, Li Q, Li K, Dekker C, Vangrevelinghe E, Jones M, et al.
    Discovery and structural characterization of ATP-site ligands for the wild-type and V617F mutant JAK2 pseudokinase domain
    ACS Chemical Biology. 2019; 14(4): 587-593. https://doi.org/10.1021/acschembio.8b00722
    DORA PSI
  • Miyake Y, Keusch JJ, Decamps L, Ho-Xuan H, Iketani S, Gut H, et al.
    Influenza virus uses transportin 1 for vRNP debundling during cell entry
    Nature Microbiology. 2019; 4(4): 578-586. https://doi.org/10.1038/s41564-018-0332-2
    DORA PSI
  • Muth M, Jänsch N, Kopranovic A, Krämer A, Wössner N, Jung M, et al.
    Covalent inhibition of histone deacetylase 8 by 3,4-dihydro-2H-pyrimido[1,2-c][1,3]benzothiazin-6-imine
    Biochimica et Biophysica Acta: General Subjects. 2019; 1863(3): 577-585. https://doi.org/10.1016/j.bbagen.2019.01.001
    DORA PSI
  • Nguyen D, Lemos C, Wortmann L, Eis K, Holton SJ, Boemer U, et al.
    Discovery and characterization of the potent and highly selective (piperidin-4-yl)pyrido[3,2-d]pyrimidine based in vitro probe BAY-885 for the kinase ERK5.
    Journal of Medicinal Chemistry. 2019; 62(2): 928-940. https://doi.org/10.1021/acs.jmedchem.8b01606
    DORA PSI
  • Peter D, Ruscica V, Bawankar P, Weber R, Helms S, Valkov E, et al.
    Molecular basis for GIGYF-Me31B complex assembly in 4EHP-mediated translational repression
    Genes and Development. 2019; 33(19-20): 1355-1360. https://doi.org/10.1101/gad.329219.119
    DORA PSI
  • Pulz R, Angst D, Dawson J, Gessier F, Gutmann S, Hersperger R, et al.
    Design of potent and selective covalent inhibitors of Bruton's tyrosine kinase targeting an inactive conformation
    ACS Medicinal Chemistry Letters. 2019; 10(10): 1467-1472. https://doi.org/10.1021/acsmedchemlett.9b00317
    DORA PSI
  • Quambusch L, Landel I, Depta L, Weisner J, Uhlenbrock N, Müller MP, et al.
    Covalent-allosteric inhibitors to achieve Akt isoform-selectivity
    Angewandte Chemie International Edition. 2019; 58(52): 18823-18829. https://doi.org/10.1002/anie.201909857
    DORA PSI
  • Quancard J, Klein T, Fung S-Y, Renatus M, Hughes N, Israël L, et al.
    An allosteric MALT1 inhibitor is a molecular corrector rescuing function in an immunodeficient patient
    Nature Chemical Biology. 2019; 15(3): 304-313. https://doi.org/10.1038/s41589-018-0222-1
    DORA PSI
  • Richter H, Satz AL, Bedoucha M, Buettelmann B, Petersen AC, Harmeier A, et al.
    DNA-encoded library-derived DDR1 inhibitor prevents fibrosis and renal function loss in a genetic mouse model of Alport syndrome
    ACS Chemical Biology. 2019; 14(1): 37-49. https://doi.org/10.1021/acschembio.8b00866
    DORA PSI
  • Ripin N, Boudet J, Duszczyk MM, Hinniger A, Faller M, Krepl M, et al.
    Molecular basis for AU-rich element recognition and dimerization by the HuR C-terminal RRM
    Proceedings of the National Academy of Sciences of the United States of America PNAS. 2019; 116(8): 2935-2944. https://doi.org/10.1073/pnas.1808696116
    DORA PSI
  • Roderer D, Schubert E, Sitsel O, Raunser S
    Towards the application of Tc toxins as a universal protein translocation system
    Nature Communications. 2019; 10(1): 5263 (11 pp.). https://doi.org/10.1038/s41467-019-13253-8
    DORA PSI
  • Röhrig UF, Reynaud A, Majjigapu SR, Vogel P, Pojer F, Zoete V
    Inhibition mechanisms of indoleamine 2,3-dioxygenase 1 (IDO1)
    Journal of Medicinal Chemistry. 2019; 62(19): 8784-8795. https://doi.org/10.1021/acs.jmedchem.9b00942
    DORA PSI
  • Sauer MM, Jakob RP, Luber T, Canonica F, Navarra G, Ernst B, et al.
    Binding of the bacterial adhesin FimH to its natural, multivalent high-mannose type glycan targets
    Journal of the American Chemical Society. 2019; 141(2): 936-944. https://doi.org/10.1021/jacs.8b10736
    DORA PSI
  • Schehr M, Ianes C, Weisner J, Heintze L, Müller MP, Pichlo C, et al.
    2-azo-, 2-diazocine-thiazols and 2-azo-imidazoles as photoswitchable kinase inhibitors: limitations and pitfalls of the photoswitchable inhibitor approach
    Photochemical and Photobiological Sciences. 2019; 18(6): 1398-1407. https://doi.org/10.1039/c9pp00010k
    DORA PSI
  • Schubart A, Anderson K, Mainolfi N, Sellner H, Ehara T, Adams CM, et al.
    Small-molecule factor B inhibitor for the treatment of complement-mediated diseases
    Proceedings of the National Academy of Sciences of the United States of America PNAS. 2019; 116(16): 7926-7931. https://doi.org/10.1073/pnas.1820892116
    DORA PSI
  • Soh Y-M, Davidson IF, Zamuner S, Basquin J, Bock FP, Taschner M, et al.
    Self-organization of parS centromeres by the ParB CTP hydrolase
    Science. 2019; 366(6469): 1129-1133. https://doi.org/10.1126/science.aay3965
    DORA PSI
  • Sommerkamp JA, Frankenberg-Dinkel N, Hofmann E
    Crystal structure of the first eukaryotic bilin reductase GtPEBB reveals a flipped binding mode of dihydrobiliverdin
    Journal of Biological Chemistry. 2019; 294(38): 13889-13901. https://doi.org/10.1074/jbc.RA119.009306
    DORA PSI
  • Stauffer F, Weiss A, Scheufler C, Möbitz H, Ragot C, Beyer KS, et al.
    New potent DOT1L inhibitors for in vivo evaluation in mouse
    ACS Medicinal Chemistry Letters. 2019; 10(12): 1655-1660. https://doi.org/10.1021/acsmedchemlett.9b00452
    DORA PSI
  • Straw ML, Hough MA, Wilson MT, Worrall JAR
    A histidine residue and a tetranuclear cuprous-thiolate cluster dominate the copper loading landscape of a copper storage protein from Streptomyces lividans
    Chemistry: A European Journal. 2019; 25(45): 10678-10688. https://doi.org/10.1002/chem.201901411
    DORA PSI
  • Trigo-Mourino P, Thestrup T, Griesbeck O, Griesinger C, Becker S
    Dynamic tuning of FRET in a green fluorescent protein biosensor
    Science Advances. 2019; 5(8): eaaw4988 (8 pp.). https://doi.org/10.1126/sciadv.aaw4988
    DORA PSI
  • Uhlenbrock N, Smith S, Weisner J, Landel I, Lindemann M, Le TA, et al.
    Structural and chemical insights into the covalent-allosteric inhibition of the protein kinase Akt
    Chemical Science. 2019; 10(12): 3573-3585. https://doi.org/10.1039/c8sc05212c
    DORA PSI
  • Watanabe T, Wagner T, Huang G, Kahnt J, Ataka K, Ermler U, et al.
    The bacterial [Fe]-hydrogenase paralog HmdII uses tetrahydrofolate derivatives as substrates
    Angewandte Chemie International Edition. 2019; 58(11): 3506-3510. https://doi.org/10.1002/anie.201813465
    DORA PSI
  • Weisner J, Landel I, Reintjes C, Uhlenbrock N, Trajkovic-Arsic M, Dienstbier N, et al.
    Preclinical efficacy of covalent-allosteric AKT inhibitor borussertib in combination with trametinib in KRAS-mutant pancreatic and colorectal cancer
    Cancer Research. 2019; 79(9): 2367-2378. https://doi.org/10.1158/0008-5472.CAN-18-2861
    DORA PSI
  • Willistein M, Bechtel DF, Müller CS, Demmer U, Heimann L, Kayastha K, et al.
    Low potential enzymatic hydride transfer via highly cooperative and inversely functionalized flavin cofactors
    Nature Communications. 2019; 10(1): 2074 (10 pp.). https://doi.org/10.1038/s41467-019-10078-3
    DORA PSI
  • Wolle P, Engel J, Smith S, Goebel L, Hennes E, Lategahn J, et al.
    Characterization of covalent pyrazolopyrimidine-MKK7 complexes and a report on a unique DFG-in/Leu-in conformation of mitogen-activated protein kinase kinase 7 (MKK7)
    Journal of Medicinal Chemistry. 2019; 62(11): 5541-5546. https://doi.org/10.1021/acs.jmedchem.9b00472
    DORA PSI
  • Wolle P, Hardick J, Cronin SJF, Engel J, Baumann M, Lategahn J, et al.
    Targeting the MKK7-JNK (mitogen-activated protein kinase kinase 7-c-Jun N-terminal kinase) pathway with covalent inhibitors
    Journal of Medicinal Chemistry. 2019; 62(5): 2843-2848. https://doi.org/10.1021/acs.jmedchem.9b00102
    DORA PSI
  • Zakrzewska S, Mehdipour AR, Malviya VN, Nonaka T, Koepke J, Muenke C, et al.
    Inward-facing conformation of a multidrug resistance MATE family transporter
    Proceedings of the National Academy of Sciences of the United States of America PNAS. 2019; 116(25): 12275-12284. https://doi.org/10.1073/pnas.1904210116
    DORA PSI
  • Żyła DS, Prota AE, Capitani G, Glockshuber R
    Alternative folding to a monomer or homopolymer is a common feature of the type 1 pilus subunit FimA from enteroinvasive bacteria
    Journal of Biological Chemistry. 2019; 294(27): 10553-10563. https://doi.org/10.1074/jbc.RA119.008610
    DORA PSI
  • Aichem A, Anders S, Catone N, Rößler P, Stotz S, Berg A, et al.
    The structure of the ubiquitin-like modifier FAT10 reveals an alternative targeting mechanism for proteasomal degradation
    Nature Communications. 2018; 9(1): 3321 (14 pp.). https://doi.org/10.1038/s41467-018-05776-3
    DORA PSI
  • Ali I, Eu S, Koch D, Bleimling N, Goody RS, Müller MP
    Structure of the tandem PX-PH domains of Bem3 from Saccharomyces cerevisiae
    Acta Crystallographica Section F: Structural Biology and Crystallization Communications. 2018; 74(5): 315-321. https://doi.org/10.1107/S2053230X18005915
    DORA PSI
  • Andrei SA, Meijer FA, Neves JF, Brunsveld L, Landrieu I, Ottmann C, et al.
    Inhibition of 14-3-3/Tau by hybrid small-molecule peptides operating via two different binding modes
    ACS Chemical Neuroscience. 2018; 9(11): 2639-2654. https://doi.org/10.1021/acschemneuro.8b00118
    DORA PSI
  • Boichenko I, Bär K, Deiss S, Heim C, Albrecht R, Lupas AN, et al.
    Chemical ligand space of cereblon
    ACS Omega. 2018; 3(9): 11163-11171. https://doi.org/10.1021/acsomega.8b00959
    DORA PSI
  • Born D, Reuter L, Mersdorf U, Mueller M, Fischer MG, Meinhart A, et al.
    Capsid protein structure, self-assembly, and processing reveal morphogenesis of the marine virophage mavirus
    Proceedings of the National Academy of Sciences of the United States of America PNAS. 2018; 115(28): 7332-7337. https://doi.org/10.1073/pnas.1805376115
    DORA PSI
  • Boubia B, Poupardin O, Barth M, Binet J, Peralba P, Mounier L, et al.
    Design, synthesis, and evaluation of a novel series of indole sulfonamide peroxisome proliferator activated receptor (PPAR) α/γ/δ triple activators: discovery of lanifibranor, a new antifibrotic clinical candidate
    Journal of Medicinal Chemistry. 2018; 61(6): 2246-2265. https://doi.org/10.1021/acs.jmedchem.7b01285
    DORA PSI
  • Brieke C, Tarnawski M, Greule A, Cryle MJ
    Investigating Cytochrome P450 specificity during glycopeptide antibiotic biosynthesis through a homologue hybridization approach
    Journal of Inorganic Biochemistry. 2018; 185: 43-51. https://doi.org/10.1016/j.jinorgbio.2018.05.001
    DORA PSI
  • Brünle S, Poppe J, Hail R, Demmer U, Ermler U
    The molybdenum storage protein - a bionanolab for creating experimentally alterable polyoxomolybdate clusters
    Journal of Inorganic Biochemistry. 2018; 189: 172-179. https://doi.org/10.1016/j.jinorgbio.2018.09.011
    DORA PSI
  • Carcache D, Vulpetti A, Kallen J, Mattes H, Orain D, Stringer R, et al.
    Optimizing a weakly binding fragment into a potent RORγt inverse agonist with efficacy in an in vivo inflammation model
    Journal of Medicinal Chemistry. 2018; 61(15): 6724-6735. https://doi.org/10.1021/acs.jmedchem.8b00529
    DORA PSI
  • Cretu C, Agrawal AA, Cook A, Will CL, Fekkes P, Smith PG, et al.
    Structural basis of splicing modulation by antitumor macrolide compounds
    Molecular Cell. 2018; 70(2): 265-273. https://doi.org/10.1016/j.molcel.2018.03.011
    DORA PSI
  • Debela M, Magdolen V, Skala W, Elsässer B, Schneider EL, Craik CS, et al.
    Structural determinants of specificity and regulation of activity in the allosteric loop network of human KLK8/neuropsin
    Scientific Reports. 2018; 8(1): 10705 (15 pp.). https://doi.org/10.1038/s41598-018-29058-6
    DORA PSI
  • Demmer JK, Bertsch J, Öppinger C, Wohlers H, Kayastha K, Demmer U, et al.
    Molecular basis of the flavin-based electron-bifurcating caffeyl-CoA reductase reaction
    FEBS Letters. 2018; 592(3): 332-342. https://doi.org/10.1002/1873-3468.12971
    DORA PSI
  • Duan J, Senger M, Esselborn J, Engelbrecht V, Wittkamp F, Apfel U-P, et al.
    Crystallographic and spectroscopic assignment of the proton transfer pathway in [FeFe]-hydrogenases
    Nature Communications. 2018; 9(1): 4726 (11 pp.). https://doi.org/10.1038/s41467-018-07140-x
    DORA PSI
  • ElGamacy M, Coles M, Ernst P, Zhu H, Hartmann MD, Plückthun A, et al.
    An interface-driven design strategy yields a novel, corrugated protein architecture
    ACS Synthetic Biology. 2018; 7(9): 2226-2235. https://doi.org/10.1021/acssynbio.8b00224
    DORA PSI
  • Evers A, Bossart M, Pfeiffer-Marek S, Elvert R, Schreuder H, Kurz M, et al.
    Dual glucagon-like peptide 1 (GLP-1)/glucagon receptor agonists specifically optimized for multidose formulations
    Journal of Medicinal Chemistry. 2018; 61(13): 5580-5593. https://doi.org/10.1021/acs.jmedchem.8b00292
    DORA PSI
  • Frey S, Rees R, Schünemann J, Ng SC, Fünfgeld K, Huyton T, et al.
    Surface properties determining passage rates of proteins through nuclear pores
    Cell. 2018; 174(1): 202-217.e9. https://doi.org/10.1016/j.cell.2018.05.045
    DORA PSI
  • Fuchs ACD, Maldoner L, Wojtynek M, Hartmann MD, Martin J
    Rpn11-mediated ubiquitin processing in an ancestral archaeal ubiquitination system
    Nature Communications. 2018; 9(1): 2696 (12 pp.). https://doi.org/10.1038/s41467-018-05198-1
    DORA PSI
  • Fuchs ACD, Maldoner L, Hipp K, Hartmann MD, Martin J
    Structural characterization of the bacterial proteasome homolog BPH reveals a tetradecameric double-ring complex with unique inner cavity properties
    Journal of Biological Chemistry. 2018; 293(3): 920-930. https://doi.org/10.1074/jbc.M117.815258
    DORA PSI
  • Gatsogiannis C, Merino F, Roderer D, Balchin D, Schubert E, Kuhlee A, et al.
    Tc toxin activation requires unfolding and refolding of a β-propeller
    Nature. 2018; 563(7730): 209-213. https://doi.org/10.1038/s41586-018-0556-6
    DORA PSI
  • Giroud M, Dietzel U, Anselm L, Banner D, Kuglstatter A, Benz J, et al.
    Repurposing a library of human cathepsin L ligands: identification of macrocyclic lactams as potent rhodesain and trypanosoma brucei inhibitors
    Journal of Medicinal Chemistry. 2018; 61(8): 3350-3369. https://doi.org/10.1021/acs.jmedchem.7b01869
    DORA PSI
  • Grüner S, Weber R, Peter D, Chung M-Y, Igreja C, Valkov E, et al.
    Structural motifs in eIF4G and 4E-BPs modulate their binding to eIF4E to regulate translation initiation in yeast
    Nucleic Acids Research. 2018; 46(13): 6893-6908. https://doi.org/10.1093/nar/gky542
    DORA PSI
  • Gudim I, Hammerstad M, Lofstad M, Hersleth H-P
    The characterization of different flavodoxin reductase-flavodoxin (FNR-Fld) interactions reveals an efficient FNR-Fld redox pair and identifies a novel FNR subclass
    Biochemistry. 2018; 57(37): 5427-5436. https://doi.org/10.1021/acs.biochem.8b00674
    DORA PSI
  • Haeussler K, Fritz-Wolf K, Reichmann M, Rahlfs S, Becker K
    Characterization of Plasmodium falciparum 6-phosphogluconate dehydrogenase as an antimalarial drug target
    Journal of Molecular Biology. 2018; 430(21): 4049-4067. https://doi.org/10.1016/j.jmb.2018.07.030
    DORA PSI
  • Hansen S, Ernst P, König SLB, Reichen C, Ewald C, Nettels D, et al.
    Curvature of designed armadillo repeat proteins allows modular peptide binding
    Journal of Structural Biology. 2018; 201(2): 108-117. https://doi.org/10.1016/j.jsb.2017.08.009
    DORA PSI
  • Hohmann U, Santiago J, Nicolet J, Olsson V, Spiga FM, Hothorn LA, et al.
    Mechanistic basis for the activation of plant membrane receptor kinases by SERK-family coreceptors
    Proceedings of the National Academy of Sciences of the United States of America PNAS. 2018; 115(13): 3488-3493. https://doi.org/10.1073/pnas.1714972115
    DORA PSI
  • Horrell S, Kekilli D, Sen K, Owen RL, Dworkowski FSN, Antonyuk SV, et al.
    Enzyme catalysis captured using multiple structures from one crystal at varying temperatures
    IUCrJ. 2018; 5(3): 283-292. https://doi.org/10.1107/S205225251800386X
    DORA PSI
  • Huang G, Wagner T, Ermler U, Eckhard B, Ataka K, Shima S
    Dioxygen sensitivity of [Fe]-hydrogenase in the presence of reducing substrates
    Angewandte Chemie International Edition. 2018; 57(18): 4917-4920. https://doi.org/10.1002/anie.201712293
    DORA PSI

SLS Publications

Get access to all user and inhouse research publications

Upcoming Events

Get a list of upcoming scientific conferences and seminars

PSI User Facilities Newsletter

Current News from PSI photon, neutron and muon user facilities