Publications

PDB structures measured at X06SA

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

  • Akram M, Dietl A, Müller M, Barends TRM
    Purification of the key enzyme complexes of the anammox pathway from DEMON sludge
    Biopolymers. 2021. https://doi.org/10.1002/bip.23428
    DORA PSI
  • Alali A, Zhang L, Li J, Zuo C, Wassouf D, Yan X, et al.
    Biosynthesis of the tricyclic aromatic type II polyketide rishirilide: new potential third ring oxygenation after three cyclization steps
    Molecular Biotechnology. 2021; 23: 502-514. https://doi.org/10.1007/s12033-021-00314-x
    DORA PSI
  • Amelia T, van Veldhoven JPD, Falsini M, Liu R, Heitman LH, van Westen GJP, et al.
    Crystal structure and subsequent ligand design of a nonriboside partial agonist bound to the adenosine A2A receptor
    Journal of Medicinal Chemistry. 2021; 64(7): 3827-3842. https://doi.org/10.1021/acs.jmedchem.0c01856
    DORA PSI
  • Bailleul G, Nicoll CR, Mascotti ML, Mattevi A, Fraaije MW
    Ancestral reconstruction of mammalian FMO1 enables structural determination, revealing unique features that explain its catalytic properties
    Journal of Biological Chemistry. 2021; 296: 100221 (13 pp.). https://doi.org/10.1074/jbc.RA120.016297
    DORA PSI
  • Bao C, Bajrami B, Marcotte DJ, Chodaparambil JV, Kerns HM, Henderson J, et al.
    Mechanisms of regulation and diverse activities of tau-tubulin kinase (TTBK) isoforms
    Cellular and Molecular Neurobiology. 2021; 41: 669-685. https://doi.org/10.1007/s10571-020-00875-6
    DORA PSI
  • Bartsch A, Ives CM, Kattner C, Pein F, Diehn M, Tanabe M, et al.
    An antibiotic-resistance conferring mutation in a neisserial porin: Structure, ion flux, and ampicillin binding
    Biochimica et Biophysica Acta: Biomembranes. 2021; 1863(6): 183601 (11 pp.). https://doi.org/10.1016/j.bbamem.2021.183601
    DORA PSI
  • Bauder M, Meyners C, Purder PL, Merz S, Sugiarto WO, Voll AM, et al.
    Structure-based design of high-affinity macrocyclic FKBP51 inhibitors
    Journal of Medicinal Chemistry. 2021; 64(6): 3320-3349. https://doi.org/10.1021/acs.jmedchem.0c02195
    DORA PSI
  • Baumgart M, Röpke M, Mühlbauer ME, Asami S, Mader SL, Fredriksson K, et al.
    Design of buried charged networks in artificial proteins
    Nature Communications. 2021; 12: 1895 (9 pp.). https://doi.org/10.1038/s41467-021-21909-7
    DORA PSI
  • Beliaeva MA, Leisinger F, Seebeck FP
    In vitro reconstitution of a five-step pathway for bacterial ergothioneine catabolism
    ACS Chemical Biology. 2021; 16(2): 397-403. https://doi.org/10.1021/acschembio.0c00968
    DORA PSI
  • Bereiter R, Himmelstoß M, Renard E, Mairhofer E, Egger M, Breuker K, et al.
    Impact of 3-deazapurine nucleobases on RNA properties
    Nucleic Acids Research. 2021; 49(8): 4281-4293. https://doi.org/10.1093/nar/gkab256
    DORA PSI
  • Berger B-T, Amaral M, Kokh DB, Nunes-Alves A, Musil D, Heinrich T, et al.
    Structure-kinetic relationship reveals the mechanism of selectivity of FAK inhibitors over PYK2
    Cell Chemical Biology. 2021. https://doi.org/10.1016/j.chembiol.2021.01.003
    DORA PSI
  • Bracco P, Wijma HJ, Nicolai B, Rodriguez Buitrago JA, Klünemann T, Vila A, et al.
    CYP154C5 regioselectivity in steroid hydroxylation explored by substrate modifications and protein engineering
    ChemBioChem. 2021; 22(6): 1099-1110. https://doi.org/10.1002/cbic.202000735
    DORA PSI
  • Browning C, McEwen AG, Mori K, Yokoi T, Moras D, Nakagawa Y, et al.
    Nonsteroidal ecdysone receptor agonists use a water channel for binding to the ecdysone receptor complex EcR/USP
    Journal of Pesticide Science. 2021; 46(1): 88-100. https://doi.org/10.1584/jpestics.D20-095
    DORA PSI
  • Collie GW, Michaelides IN, Embrey K, Stubbs CJ, Börjesson U, Dale IL, et al.
    Structural basis for targeting the folded P-loop conformation of c-MET
    ACS Medicinal Chemistry Letters. 2021; 12(1): 162-167. https://doi.org/10.1021/acsmedchemlett.0c00392
    DORA PSI
  • Delfosse V, Huet T, Harrus D, Granell M, Bourguet M, Gardia-Parège C, et al.
    Mechanistic insights into the synergistic activation of the RXR–PXR heterodimer by endocrine disruptor mixtures
    Proceedings of the National Academy of Sciences of the United States of America PNAS. 2021; 118(1): e2020551118 (10 pp.). https://doi.org/10.1073/PNAS.2020551118
    DORA PSI
  • Deluigi M, Klipp A, Klenk C, Merklinger L, Eberle SA, Morstein L, et al.
    Complexes of the neurotensin receptor 1 with small-molecule ligands reveal structural determinants of full, partial, and inverse agonism
    Science Advances. 2021; 7(5): eabe5504 (15 pp.). https://doi.org/10.1126/sciadv.abe5504
    DORA PSI
  • Dimovasili C, Fadouloglou VE, Kefala A, Providaki M, Kotsifaki D, Kanavouras K, et al.
    Crystal structure of glutamate dehydrogenase 2, a positively selected novel human enzyme involved in brain biology and cancer pathophysiology
    Journal of Neurochemistry. 2021. https://doi.org/10.1111/jnc.15296
    DORA PSI
  • Focht D, Neumann C, Lyons J, Eguskiza Bilbao A, Blunck R, Malinauskaite L, et al.
    A non-helical region in transmembrane helix 6 of hydrophobic amino acid transporter MhsT mediates substrate recognition
    EMBO Journal. 2021; 40(1): e105164 (13 pp.). https://doi.org/10.15252/embj.2020105164
    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
  • Gao L, Meiring JCM, Kraus Y, Wranik M, Weinert T, Pritzl SD, et al.
    A robust, GFP-orthogonal photoswitchable inhibitor scaffold extends optical control over the microtubule cytoskeleton
    Cell Chemical Biology. 2021; 28(2): 228-241. https://doi.org/10.1016/j.chembiol.2020.11.007
    DORA PSI
  • Hillen HS, Markov DA, Wojtas ID, Hofmann KB, Lidschreiber M, Cowan AT, et al.
    The pentatricopeptide repeat protein Rmd9 recognizes the dodecameric element in the 3′-UTRs of yeast mitochondrial mRNAs
    Proceedings of the National Academy of Sciences of the United States of America PNAS. 2021; 118(15): e2009329118 (8 pp.). https://doi.org/10.1073/pnas.2009329118
    DORA PSI
  • Hofmann MH, Gmachl M, Ramharter J, Savarese F, Gerlach D, Marszalek JR, et al.
    BI-3406, a potent and selective SOS1–KRAS interaction inhibitor, is effective in KRAS-driven cancers through combined MEK inhibition
    Cancer Discovery. 2021; 11(1): 142-157. https://doi.org/10.1158/2159-8290.CD-20-0142
    DORA PSI
  • Kannt A, Rajagopal S, Hallur MS, Swamy I, Kristam R, Dhakshinamoorthy S, et al.
    Novel inhibitors of nicotinamide-N-methyltransferase for the treatment of metabolic disorders
    Molecules. 2021; 26(4): 991 (22 pp.). https://doi.org/10.3390/molecules26040991
    DORA PSI
  • Karatas M, Chaikuad A, Berger B, Kubbutat MHG, Totzke F, Knapp S, et al.
    7-(2-Anilinopyrimidin-4-yl)-1-benzazepin-2-ones designed by a "cut and glue" strategy are dual Aurora A/VEGF-R kinase inhibitors
    Molecules. 2021; 26(6): 1611 (26 pp.). https://doi.org/10.3390/molecules26061611
    DORA PSI
  • Kaur H, Jakob RP, Marzinek JK, Green R, Imai Y, Bolla JR, et al.
    The antibiotic darobactin mimics a β-strand to inhibit outer membrane insertase
    Nature. 2021; 593: 125-129. https://doi.org/10.1038/s41586-021-03455-w
    DORA PSI
  • Leka O, Wu Y, Li X, Kammerer RA
    Crystal structure of the catalytic domain of botulinum neurotoxin subtype A3
    Journal of Biological Chemistry. 2021; 296: 100684 (8 pp.). https://doi.org/10.1016/j.jbc.2021.100684
    DORA PSI
  • Magiera‐Mularz K, Kuska K, Skalniak L, Grudnik P, Musielak B, Plewka J, et al.
    Macrocyclic peptide inhibitor of PD‐1/PD‐L1 immune checkpoint
    Advanced Therapeutics. 2021; 4(2): 2000195 (6 pp.). https://doi.org/10.1002/adtp.202000195
    DORA PSI
  • Methot JL, Zhou H, McGowan MA, Anthony NJ, Christopher M, Garcia Y, et al.
    Projected dose optimization of amino- and hydroxypyrrolidine purine PI3Kδ immunomodulators
    Journal of Medicinal Chemistry. 2021; 64(8): 5137-5156. https://doi.org/10.1021/acs.jmedchem.1c00237
    DORA PSI
  • Ni X, Schröder M, Olieric V, Sharpe ME, Hernandez-Olmos V, Proschak E, et al.
    Structural insights into plasticity and discovery of remdesivir metabolite GS-441524 binding in SARS-CoV-2 macrodomain
    ACS Medicinal Chemistry Letters. 2021; 12(4): 603-609. https://doi.org/10.1021/acsmedchemlett.0c00684
    DORA PSI
  • Ni X, Londregan AT, Owen DR, Knapp S, Chaikuad A
    Structure and inhibitor binding characterization of oncogenic MLLT1 mutants
    ACS Chemical Biology. 2021; 16(4): 571-578. https://doi.org/10.1021/acschembio.0c00960
    DORA PSI
  • Němec V, Maier L, Berger B-T, Chaikuad A, Drápela S, Souček K, et al.
    Highly selective inhibitors of protein kinases CLK and HIPK with the furo[3,2-b]pyridine core
    European Journal of Medicinal Chemistry. 2021; 215: 113299 (8 pp.). https://doi.org/10.1016/j.ejmech.2021.113299
    DORA PSI
  • Ostertag E, Zheng L, Broger K, Stehle T, Li S-M, Zocher G
    Reprogramming substrate and catalytic promiscuity of tryptophan prenyltransferases
    Journal of Molecular Biology. 2021; 433(2): 166726 (14 pp.). https://doi.org/10.1016/j.jmb.2020.11.025
    DORA PSI
  • Peter MF, Gebhardt C, Glaenzer J, Schneberger N, de Boer M, Thomas GH, et al.
    Triggering closure of a sialic acid TRAP transporter substrate binding protein through binding of natural or artificial substrates
    Journal of Molecular Biology. 2021; 433(3): 166756 (15 pp.). https://doi.org/10.1016/j.jmb.2020.166756
    DORA PSI
  • Pidathala S, Mallela AK, Joseph D, Penmatsa A
    Structural basis of norepinephrine recognition and transport inhibition in neurotransmitter transporters
    Nature Communications. 2021; 12: 2199 (12 pp.). https://doi.org/10.1038/s41467-021-22385-9
    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. https://doi.org/10.1021/acs.jmedchem.0c01949
    DORA PSI
  • Rosa A, Pye VE, Graham C, Muir L, Seow J, Ng KW, et al.
    SARS-CoV-2 can recruit a haem metabolite to evade antibody immunity
    Science Advances. 2021. https://doi.org/10.1126/sciadv.abg7607
    DORA PSI
  • Röllen K, Granzin J, Remeeva A, Davari MD, Gensch T, Nazarenko VV, et al.
    The molecular basis of spectral tuning in blue- and red-shifted flavin-binding fluorescent proteins
    Journal of Biological Chemistry. 2021; 296: 100662 (13 pp.). https://doi.org/10.1016/j.jbc.2021.100662
    DORA PSI
  • Schierle S, Chaikuad A, Lillich FF, Ni X, Woltersdorf S, Schallmayer E, et al.
    Oxaprozin analogues as selective RXR agonists with superior properties and pharmacokinetics
    Journal of Medicinal Chemistry. 2021; 64(8): 5123-5136. https://doi.org/10.1021/acs.jmedchem.1c00235
    DORA PSI
  • Shen Y, Kalograiaki I, Prunotto A, Dunne M, Boulos S, Taylor NMI, et al.
    Structural basis for recognition of bacterial cell wall teichoic acid by pseudo-symmetric SH3b-like repeats of a viral peptidoglycan hydrolase
    Chemical Science. 2021; 12(2): 576-589. https://doi.org/10.1039/d0sc04394j
    DORA PSI
  • Tomašič T, Rabbani S, Jakob RP, Reisner A, Jakopin Ž, Maier T, et al.
    Does targeting Arg98 of FimH lead to high affinity antagonists?
    European Journal of Medicinal Chemistry. 2021; 211: 113093 (16 pp.). https://doi.org/10.1016/j.ejmech.2020.113093
    DORA PSI
  • Venskutonytė R, Koh A, Stenström O, Khan MT, Lundqvist A, Akke M, et al.
    Structural characterization of the microbial enzyme urocanate reductase mediating imidazole propionate production
    Nature Communications. 2021; 12(1): 1347 (11 pp.). https://doi.org/10.1038/s41467-021-21548-y
    DORA PSI
  • Vlach J, Bender AT, Przetak M, Pereira A, Deshpande A, Johnson TL, et al.
    Discovery of M5049: a novel selective toll-like receptor 7/8 inhibitor for treatment of autoimmunity
    Journal of Pharmacology and Experimental Therapeutics. 2021; 376(3): 397-409. https://doi.org/10.1124/jpet.120.000275
    DORA PSI
  • Wagner TR, Ostertag E, Kaiser PD, Gramlich M, Ruetalo N, Junker D, et al.
    NeutrobodyPlex—monitoring SARS-CoV-2 neutralizing immune responses using nanobodies
    EMBO Reports. 2021; 22(5): e52325 (16 pp.). https://doi.org/10.15252/embr.202052325
    DORA PSI
  • Zhang L, Bill E, Kroneck PMH, Einsle O
    A [3Cu:2S] cluster provides insight into the assembly and function of the CuZ site of nitrous oxide reductase
    Chemical Science. 2021; 12(9): 3239-3244. https://doi.org/10.1039/D0SC05204C
    DORA PSI
  • Zhang L, Bill E, Kroneck PMH, Einsle O
    Histidine-gated proton-coupled electron transfer to the CuA site of nitrous oxide reductase
    Journal of the American Chemical Society. 2021; 143(2): 830-838. https://doi.org/10.1021/jacs.0c10057
    DORA PSI
  • van Dalsen L, Smithers L, Boland C, Weichert D, Caffrey M
    9.8 MAG: a new host lipid for in meso (lipid cubic phase) crystallization of integral membrane proteins
    Crystal Growth and Design. 2021; 21(1): 490-500. https://doi.org/10.1021/acs.cgd.0c01301
    DORA PSI
  • Aalbers FS, Fürst MJLJ, Rovida S, Trajkovic M, Rubén Gómez Castellanos J, Bartsch S, et al.
    Approaching boiling point stability of an alcohol dehydrogenase through computationally-guided enzyme engineering
    eLife. 2020; 9: e54639 (18 pp.). https://doi.org/10.7554/eLife.54639
    DORA PSI
  • Arnold FM, Weber MS, Gonda I, Gallenito MJ, Adenau S, Egloff P, et al.
    The ABC exporter IrtAB imports and reduces mycobacterial siderophores
    Nature. 2020; 580(7803): 413-417. https://doi.org/10.1038/s41586-020-2136-9
    DORA PSI
  • Badmann T, Groll M
    Structures in tetrahydrofolate methylation in desulfitobacterial glycine betaine metabolism at atomic resolution
    ChemBioChem. 2020; 21(6): 776-779. https://doi.org/10.1002/cbic.201900515
    DORA PSI
  • Bauer MR, Krämer A, Settanni G, Jones RN, Ni X, Khan Tareque R, et al.
    Targeting cavity-creating p53 cancer mutations with small-molecule stabilizers: the Y220X paradigm
    ACS Chemical Biology. 2020; 15(3): 657-668. https://doi.org/10.1021/acschembio.9b00748
    DORA PSI
  • Beveridge RE, Wallweber HA, Ashkenazi A, Beresini M, Clark KR, Gibbons P, et al.
    Identification of BRaf-sparing amino-thienopyrimidines with potent IRE1α inhibitory activity
    ACS Medicinal Chemistry Letters. 2020; 11(12): 2389-2396. https://doi.org/10.1021/acsmedchemlett.0c00344
    DORA PSI
  • Brunner JD, Jakob RP, Schulze T, Neldner Y, Moroni A, Thiel G, et al.
    Structural basis for ion selectivity in TMEM175 K+ channels
    eLife. 2020; 9: e53683 (24 pp.). https://doi.org/10.7554/eLife.53683
    DORA PSI
  • Bräuer A, Zhou Q, Grammbitter GLC, Schmalhofer M, Rühl M, Kaila VRI, et al.
    Structural snapshots of the minimal PKS system responsible for octaketide biosynthesis
    Nature Chemistry. 2020; 12(8): 755-763. https://doi.org/10.1038/s41557-020-0491-7
    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
  • Caldwell SJ, Haydon IC, Piperidou N, Huang P-S, Bick MJ, Sjöström HS, et al.
    Tight and specific lanthanide binding in a de novo TIM barrel with a large internal cavity designed by symmetric domain fusion
    Proceedings of the National Academy of Sciences of the United States of America PNAS. 2020; 117(48): 30362-30369. https://doi.org/10.1073/pnas.2008535117
    DORA PSI
  • Chaikuad A, Pollinger J, Rühl M, Ni X, Kilu W, Heering J, et al.
    Comprehensive set of tertiary complex structures and palmitic acid binding provide molecular insights into ligand design for RXR isoforms
    International Journal of Molecular Sciences. 2020; 21(22): 1-13. https://doi.org/10.3390/ijms21228457
    DORA PSI
  • Colarusso S, De Simone D, Frattarelli T, Andreini M, Cerretani M, Missineo A, et al.
    Optimization of linear and cyclic peptide inhibitors of KEAP1-NRF2 protein-protein interaction
    Bioorganic and Medicinal Chemistry. 2020; 28(21): 115738 (12 pp.). https://doi.org/10.1016/j.bmc.2020.115738
    DORA PSI
  • Crack JC, Amara P, Volbeda A, Mouesca J-M, Rohac R, Pellicer Martinez MT, et al.
    Electron and proton transfers modulate DNA binding by the transcription regulator RsrR
    Journal of the American Chemical Society. 2020; 142(11): 5104-5116. https://doi.org/10.1021/jacs.9b12250
    DORA PSI
  • Dolbois A, Batiste L, Wiedmer L, Dong J, Brütsch M, Huang D, et al.
    Hitting a moving target: simulation and crystallography study of ATAD2 bromodomain blockers
    ACS Medicinal Chemistry Letters. 2020; 11(8): 1573-1580. https://doi.org/10.1021/acsmedchemlett.0c00080
    DORA PSI
  • Draxler SW, Bauer M, Eickmeier C, Nadal S, Nar H, Rangel Rojas D, et al.
    Hybrid screening approach for very small fragments: X-ray and computational screening on FKBP51
    Journal of Medicinal Chemistry. 2020; 63(11): 5856-5864. https://doi.org/10.1021/acs.jmedchem.0c00120
    DORA PSI
  • Du D, Katsuyama Y, Horiuchi M, Fushinobu S, Chen A, Davis TD, et al.
    Structural basis for selectivity in a highly reducing type II polyketide synthase
    Nature Chemical Biology. 2020; 16: 776-782. https://doi.org/10.1038/s41589-020-0530-0
    DORA PSI
  • Ernst S, Ecker F, Kaspers MS, Ochtrop P, Hedberg C, Groll M, et al.
    Legionella effector AnkX displaces the switch II region for Rab1b phosphocholination
    Science Advances. 2020; 6(20): eaaz8041 (14 pp.). https://doi.org/10.1126/sciadv.aaz8041
    DORA PSI
  • Ernst S, Rovida S, Mattevi A, Fetzner S, Drees SL
    Photoinduced monooxygenation involving NAD(P)H-FAD sequential single-electron transfer
    Nature Communications. 2020; 11: 2600 (11 pp.). https://doi.org/10.1038/s41467-020-16450-y
    DORA PSI
  • Ernst P, Zosel F, Reichen C, Nettels D, Schuler B, Plückthun A
    Structure-guided design of a peptide lock for modular peptide binders
    ACS Chemical Biology. 2020; 15(2): 457-468. https://doi.org/10.1021/acschembio.9b00928
    DORA PSI
  • Exner TE, Becker S, Becker S, Boniface-Guiraud A, Delepelaire P, Diederichs K, et al.
    Binding of HasA by its transmembrane receptor HasR follows a conformational funnel mechanism
    European Biophysics Journal. 2020; 49(1): 39-57. https://doi.org/10.1007/s00249-019-01411-1
    DORA PSI
  • Fairhurst RA, Knoepfel T, Buschmann N, Leblanc C, Mah R, Todorov M, et al.
    Discovery of roblitinib (FGF401) as a reversible-covalent inhibitor of the kinase activity of fibroblast growth factor receptor 4
    Journal of Medicinal Chemistry. 2020; 63(21): 12542-12573. https://doi.org/10.1021/acs.jmedchem.0c01019
    DORA PSI
  • Ferri E, Le Thomas A, Ackerly Wallweber H, Day ES, Walters BT, Kaufman SE, et al.
    Activation of the IRE1 RNase through remodeling of the kinase front pocket by ATP-competitive ligands
    Nature Communications. 2020; 11(1): 6387 (15 pp.). https://doi.org/10.1038/s41467-020-19974-5
    DORA PSI
  • Forster M, Liang XJ, Schröder M, Gerstenecker S, Chaikuad A, Knapp S, et al.
    Discovery of a novel class of covalent dual inhibitors targeting the protein kinases BMX and BTK
    International Journal of Molecular Sciences. 2020; 21(23): 9269 (36 pp.). https://doi.org/10.3390/ijms21239269
    DORA PSI
  • Gandini R, Reichenbach T, Spadiut O, Tan T-C, Kalyani DC, Divne C
    A transmembrane crenarchaeal mannosyltransferase is involved in N-glycan biosynthesis and displays an unexpected minimal cellulose-synthase-like fold
    Journal of Molecular Biology. 2020; 432(16): 4658-4672. https://doi.org/10.1016/j.jmb.2020.06.016
    DORA PSI
  • Ge P, Scholl D, Prokhorov NS, Avaylon J, Shneider MM, Browning C, et al.
    Action of a minimal contractile bactericidal nanomachine
    Nature. 2020; 580(7805): 658-662. https://doi.org/10.1038/s41586-020-2186-z
    DORA PSI
  • Gebel J, Tuppi M, Chaikuad A, Hötte K, Schröder M, Schulz L, et al.
    p63 uses a switch-like mechanism to set the threshold for induction of apoptosis
    Nature Chemical Biology. 2020; 16: 1078-1086. https://doi.org/10.1038/s41589-020-0600-3
    DORA PSI
  • Gellrich L, Heitel P, Heering J, Kilu W, Pollinger J, Goebel T, et al.
    L-thyroxin and the non-classical thyroid hormone TETRAC are potent activators of PPARγ
    Journal of Medicinal Chemistry. 2020; 63(13): 6727-6740. https://doi.org/10.1021/acs.jmedchem.9b02150
    DORA PSI
  • Gotfryd K, Boesen T, Mortensen JS, Khelashvili G, Quick M, Terry DS, et al.
    X-ray structure of LeuT in an inward-facing occluded conformation reveals mechanism of substrate release
    Nature Communications. 2020; 11(1): 1005 (14 pp.). https://doi.org/10.1038/s41467-020-14735-w
    DORA PSI
  • Grob P, Huber M, Walla B, Hermann J, Janowski R, Niessing D, et al.
    Crystal contact engineering enables efficient capture and purification of an oxidoreductase by technical crystallization
    Biotechnology Journal. 2020; 15(11): 2000010 (8 pp.). https://doi.org/10.1002/biot.202000010
    DORA PSI
  • Grāve K, Griese JJ, Berggren G, Bennett MD, Högbom M
    The Bacillus anthracis class Ib ribonucleotide reductase subunit NrdF intrinsically selects manganese over iron
    Journal of Biological Inorganic Chemistry. 2020; 25: 571-582. https://doi.org/10.1007/s00775-020-01782-3
    DORA PSI
  • Görlich S, Samuel AJ, Best RJ, Seidel R, Vacelet J, Leonarski FK, et al.
    Natural hybrid silica/protein superstructure at atomic resolution
    Proceedings of the National Academy of Sciences of the United States of America PNAS. 2020; 117(49): 31088-31093. https://doi.org/10.1073/pnas.2019140117
    DORA PSI
  • Hanke T, Cheung S-Y, Kilu W, Heering J, Ni X, Planz V, et al.
    A selective modulator of peroxisome proliferator-activated receptor γ with an unprecedented binding mode
    Journal of Medicinal Chemistry. 2020; 63(9): 4555-4561. https://doi.org/10.1021/acs.jmedchem.9b01786
    DORA PSI
  • Hepp S, Trauth J, Hasenjäger S, Bezold F, Essen L-O, Taxis C
    An optogenetic tool for induced protein stabilization based on the Phaeodactylum tricornutum aureochrome 1a light-oxygen-voltage domain
    Journal of Molecular Biology. 2020; 432(7): 1880-1900. https://doi.org/10.1016/j.jmb.2020.02.019
    DORA PSI
  • Himmelstoß M, Erharter K, Renard E, Ennifar E, Kreutz C, Micura R
    2′-O-trifluoromethylated RNA - a powerful modification for RNA chemistry and NMR spectroscopy
    Chemical Science. 2020; 11(41): 11322-11330. https://doi.org/10.1039/d0sc04520a
    DORA PSI
  • Hofmann MH, Mani R, Engelhardt H, Impagnatiello MA, Carotta S, Kerenyi M, et al.
    Selective and potent CDK8/19 inhibitors enhance NK-cell activity and promote tumor surveillance
    Molecular Cancer Therapeutics. 2020; 19(4): 1018-1030. https://doi.org/10.1158/1535-7163.MCT-19-0789
    DORA PSI
  • Hortschansky P, Misslinger M, Mörl J, Gsaller F, Bromley MJ, Brakhage AA, et al.
    Structural basis of HapEP88L-linked antifungal triazole resistance in Aspergillus fumigatus
    Life Science Alliance. 2020; 3(7): e202000729 (12 pp.). https://doi.org/10.26508/lsa.202000729
    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
  • Huber J, Obata M, Gruber J, Akutsu M, Löhr F, Rogova N, et al.
    An atypical LIR motif within UBA5 (ubiquitin like modifier activating enzyme 5) interacts with GABARAP proteins and mediates membrane localization of UBA5
    Autophagy. 2020; 16(2): 256-270. https://doi.org/10.1080/15548627.2019.1606637
    DORA PSI
  • Hügle M, Regenass P, Warstat R, Hau M, Schmidtkunz K, Lucas X, et al.
    4-acyl pyrroles as dual BET-BRD7/9 bromodomain inhibitors address BETi insensitive human cancer cell lines
    Journal of Medicinal Chemistry. 2020; 63(24): 15603-15620. https://doi.org/10.1021/acs.jmedchem.0c00478
    DORA PSI
  • Iacovino LG, Savino S, Borg AJE, Binda C, Nidetzky B, Mattevi A
    Crystallographic snapshots of UDP-glucuronic acid 4-epimerase ligand binding, rotation, and reduction
    Journal of Biological Chemistry. 2020; 295(35): 12461-12473. https://doi.org/10.1074/jbc.ra120.014692
    DORA PSI
  • Jespers W, Verdon G, Azuaje J, Majellaro M, Keränen H, García-Mera X, et al.
    X-Ray crystallography and free energy calculations reveal the binding mechanism of A2A adenosine receptor antagonists
    Angewandte Chemie International Edition. 2020; 59(38): 16536-16543. https://doi.org/10.1002/anie.202003788
    DORA PSI
  • Kaiser M, Wurm JP, Märtens B, Bläsi U, Pogoryelov D, Wöhnert J
    Crystal structure of the translation recovery factor Trf from Sulfolobus solfataricus
    FEBS Open Bio. 2020; 10(2): 221-228. https://doi.org/10.1002/2211-5463.12772
    DORA PSI
  • Karpik A, Martiel I, Kristiansen PM, Padeste C
    Fabrication of ultrathin suspended polymer membranes as supports for serial protein crystallography
    Micro and Nano Engineering. 2020; 7: 100053 (6 pp.). https://doi.org/10.1016/j.mne.2020.100053
    DORA PSI
  • Kessler D, Bergner A, Böttcher J, Fischer G, Döbel S, Hinkel M, et al.
    Drugging all RAS isoforms with one pocket
    Future Medicinal Chemistry. 2020; 12(21): 1911-1923. https://doi.org/10.4155/fmc-2020-0221
    DORA PSI
  • Kessler D, Gollner A, Gmachl M, Mantoulidis A, Martin LJ, Zoephel A, et al.
    Reply to Tran et al.: Dimeric KRAS protein–protein interaction stabilizers
    Proceedings of the National Academy of Sciences of the United States of America PNAS. 2020; 117(7): 3365-3367. https://doi.org/10.1073/pnas.1921236117
    DORA PSI
  • Kisgeropoulos EC, Griese JJ, Smith ZR, Branca RMM, Schneider CR, Högbom M, et al.
    Key structural motifs balance metal binding and oxidative reactivity in a heterobimetallic Mn/Fe protein
    ACS Applied Materials and Interfaces. 2020; 142(11): 5338-5354. https://doi.org/10.1021/jacs.0c00333
    DORA PSI
  • Klatt F, Leitner A, Kim IV, Ho-Xuan H, Schneider EV, Langhammer F, et al.
    A precisely positioned MED12 activation helix stimulates CDK8 kinase activity
    Proceedings of the National Academy of Sciences of the United States of America PNAS. 2020; 117(6): 2894-2905. https://doi.org/10.1073/pnas.1917635117
    DORA PSI
  • Knez D, Colettis N, Iacovino LG, Sova M, Pišlar A, Konc J, et al.
    Stereoselective activity of 1-propargyl-4-styrylpiperidine-like analogues that can discriminate between monoamine oxidase isoforms A and B
    Journal of Medicinal Chemistry. 2020; 63(3): 1361-1387. https://doi.org/10.1021/acs.jmedchem.9b01886
    DORA PSI
  • Kries H, Bloch JS, Bunzel HA, Pinkas DM, Hilvert D
    Contribution of oxyanion stabilization to kemp eliminase efficiency
    ACS Catalysis. 2020; 10(8): 4460-4464. https://doi.org/10.1021/acscatal.0c00575
    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
  • Leonarski F, Mozzanica A, Brückner M, Lopez-Cuenca C, Redford S, Sala L, et al.
    JUNGFRAU detector for brighter x-ray sources: solutions for IT and data science challenges in macromolecular crystallography
    Structural Dynamics. 2020; 7(1): 014305 (13 pp.). https://doi.org/10.1063/1.5143480
    DORA PSI
  • Ma B, Bohnert T, Otipoby KL, Tien E, Arefayene M, Bai J, et al.
    Discovery of BIIB068: a selective, potent, reversible Bruton's tyrosine kinase inhibitor as an orally efficacious agent for autoimmune diseases
    Journal of Medicinal Chemistry. 2020; 63(21): 12526-12541. https://doi.org/10.1021/acs.jmedchem.0c00702
    DORA PSI
  • Macdonald DS, Garrabou X, Klaus C, Verez R, Mori T, Hilvert D
    Engineered artificial carboligases facilitate regioselective preparation of enantioenriched aldol adducts
    Journal of the American Chemical Society. 2020; 142(23): 10250-10254. https://doi.org/10.1021/jacs.0c02351
    DORA PSI
  • Maliar N, Kovalev K, Baeken C, Balandin T, Astashkin R, Rulev M, et al.
    Crystal structure of the N112A mutant of the light-driven sodium pump KR2
    Crystals. 2020; 10(6): 496 (15 pp.). https://doi.org/10.3390/cryst10060496
    DORA PSI
  • Malik IT, Pereira R, Vielberg M-T, Mayer C, Straetener J, Thomy D, et al.
    Functional characterisation of ClpP mutations conferring resistance to acyldepsipeptide antibiotics in firmicutes
    ChemBioChem. 2020; 21(14): 1997-2012. https://doi.org/10.1002/cbic.201900787
    DORA PSI
  • Martiel I, Huang C-Y, Villanueva-Perez P, Panepucci E, Basu S, Caffrey M, et al.
    Low-dose in situ prelocation of protein microcrystals by 2D X-ray phase-contrast imaging for serial crystallography
    IUCrJ. 2020; 7(6): 1131-1141. https://doi.org/10.1107/S2052252520013238
    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
  • Martiel I, Mozzanica A, Opara NL, Panepucci E, Leonarski F, Redford S, et al.
    X-ray fluorescence detection for serial macromolecular crystallography using a JUNGFRAU pixel detector
    Journal of Synchrotron Radiation. 2020; 27: 329-339. https://doi.org/10.1107/S1600577519016758
    DORA PSI
  • Matthews A, Saleem-Batcha R, Sanders JN, Stull F, Houk KN, Teufel R
    Aminoperoxide adducts expand the catalytic repertoire of flavin monooxygenases
    Nature Chemical Biology. 2020; 16(5): 556-563. https://doi.org/10.1038/s41589-020-0476-2
    DORA PSI
  • Medits I, Vaney M-C, Rouvinski A, Rey M, Chamot-Rooke J, Rey FA, et al.
    Extensive flavivirus E trimer breathing accompanies stem zippering of the post-fusion hairpin
    EMBO Reports. 2020; 21: e50069 (17 pp.). https://doi.org/10.15252/embr.202050069
    DORA PSI
  • Methot JL, Achab A, Christopher M, Zhou H, McGowan MA, Trotter BW, et al.
    Optimization of versatile oxindoles as selective PI3Kδ inhibitors
    ACS Medicinal Chemistry Letters. 2020; 11(12): 2461-2469. https://doi.org/10.1021/acsmedchemlett.0c00441
    DORA PSI
  • Metje-Sprink J, Groffmann J, Neumann P, Barg-Kues B, Ficner R, Kühnel K, et al.
    Crystal structure of the Rab33B/Atg16L1 effector complex
    Scientific Reports. 2020; 10(1): 12956 (13 pp.). https://doi.org/10.1038/s41598-020-69637-0
    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
  • Millana Fañanás E, Todesca S, Sicorello A, Masino L, Pompach P, Magnani F, et al.
    On the mechanism of calcium-dependent activation of NADPH oxidase 5 (NOX5)
    FEBS Journal. 2020; 287(12): 2486-2503. https://doi.org/10.1111/febs.15160
    DORA PSI
  • Moosmann P, Ecker F, Leopold-Messer S, Cahn JKB, Dieterich CL, Groll M, et al.
    A monodomain class II terpene cyclase assembles complex isoprenoid scaffolds
    Nature Chemistry. 2020; 12(10): 968-972. https://doi.org/10.1038/s41557-020-0515-3
    DORA PSI
  • Munzel L, Neumann P, Otto FB, Krick R, Metje-Sprink J, Kroppen B, et al.
    Atg21 organizes Atg8 lipidation at the contact of the vacuole with the phagophore
    Autophagy. 2020. https://doi.org/10.1080/15548627.2020.1766332
    DORA PSI
  • Nakamura R, Hikita M, Ogawa S, Takahashi Y, Fujishiro T
    Snapshots of PLP-substrate and PLP-product external aldimines as intermediates in two types of cysteine desulfurase enzymes
    FEBS Journal. 2020; 287(6): 1138-1154. https://doi.org/10.1111/febs.15081
    DORA PSI
  • Ni X, Knapp S, Chaikuad A
    Comparative structural analyses and nucleotide-binding characterization of the four KH domains of FUBP1
    Scientific Reports. 2020; 10: 13459 (10 pp.). https://doi.org/10.1038/s41598-020-69832-z
    DORA PSI
  • Nicoll CR, Bailleul G, Fiorentini F, Mascotti ML, Fraaije MW, Mattevi A
    Ancestral-sequence reconstruction unveils the structural basis of function in mammalian FMOs
    Nature Structural and Molecular Biology. 2020; 27(1): 14-24. https://doi.org/10.1038/s41594-019-0347-2
    DORA PSI
  • Olatunji S, Yu X, Bailey J, Huang C-Y, Zapotoczna M, Bowen K, et al.
    Structures of lipoprotein signal peptidase II from Staphylococcus aureus complexed with antibiotics globomycin and myxovirescin
    Nature Communications. 2020; 11(1): 140 (11 pp.). https://doi.org/10.1038/s41467-019-13724-y
    DORA PSI
  • Ontoria JM, Biancofiore I, Fezzardi P, Ferrigno F, Torrente E, Colarusso S, et al.
    Combined peptide and small-molecule approach toward nonacidic THIQ inhibitors of the KEAP1/NRF2 interaction
    ACS Medicinal Chemistry Letters. 2020; 11(5): 740-746. https://doi.org/10.1021/acsmedchemlett.9b00594
    DORA PSI
  • Ost GS, Wirth C, Bogdanović X, Kao W-C, Schorch B, Aktories PJK, et al.
    Inverse control of Rab proteins by Yersinia ADP-ribosyltransferase and glycosyltransferase related to clostridial glucosylating toxins
    Science Advances. 2020; 6(11): eaaz2094 (12 pp.). https://doi.org/10.1126/sciadv.aaz2094
    DORA PSI
  • Pan BS, Perera SA, Piesvaux JA, Presland JP, Schroeder GK, Cumming JN, et al.
    An orally available non-nucleotide STING agonist with antitumor activity
    Science. 2020; 369(6506): eaba6098 (10 pp.). https://doi.org/10.1126/science.aba6098
    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
  • Perez-Boerema A, Klaiman D, Caspy I, Netzer-El SY, Amunts A, Nelson N
    Structure of a minimal photosystem I from the green alga Dunaliella salina
    Nature Plants. 2020; 6(3): 321-327. https://doi.org/10.1038/s41477-020-0611-9
    DORA PSI
  • Platzer G, Mayer M, Beier A, Brüschweiler S, Fuchs JE, Engelhardt H, et al.
    PI by NMR: probing CH-π interactions in protein-ligand complexes by NMR spectroscopy
    Angewandte Chemie International Edition. 2020; 59(35): 14861-14868. https://doi.org/10.1002/anie.202003732
    DORA PSI
  • Preuss F, Chatterjee D, Mathea S, Shrestha S, St-Germain J, Saha M, et al.
    Nucleotide binding, evolutionary insights, and interaction partners of the pseudokinase Unc-51-like kinase 4
    Structure. 2020; 28(11): 1184-1196.e6. https://doi.org/10.1016/j.str.2020.07.016
    DORA PSI
  • Rappas M, Ali AAE, Bennett KA, Brown JD, Bucknell SJ, Congreve M, et al.
    Comparison of orexin 1 and orexin 2 ligand binding modes using X-ray crystallography and computational analysis
    Journal of Medicinal Chemistry. 2020; 63(4): 1528-1543. https://doi.org/10.1021/acs.jmedchem.9b01787
    DORA PSI
  • Ren H, Bakas NA, Vamos M, Chaikuad A, Limpert AS, Wimer CD, et al.
    Design, synthesis, and characterization of an orally active dual-specific ULK1/2 autophagy inhibitor that synergizes with the PARP inhibitor olaparib for the treatment of triple-negative breast cancer
    Journal of Medicinal Chemistry. 2020; 63(23): 14609-14625. https://doi.org/10.1021/acs.jmedchem.0c00873
    DORA PSI
  • Rittner A, Paithankar KS, Himmler A, Grininger M
    Type I fatty acid synthase trapped in the octanoyl-bound state
    Protein Science. 2020; 29(2): 589-605. https://doi.org/10.1002/pro.3797
    DORA PSI
  • Rohde M, Grunau K, Einsle O
    CO binding to the FeV cofactor of CO-reducing vanadium nitrogenase at atomic resolution
    Angewandte Chemie International Edition. 2020; 59(52): 23626-23630. https://doi.org/10.1002/anie.202010790
    DORA PSI
  • Röhm S, Schröder M, Dwyer JE, Widdowson CS, Chaikuad A, Berger B-T, et al.
    Selective targeting of the αC and DFG-out pocket in p38 MAPK
    European Journal of Medicinal Chemistry. 2020; 208: 112721 (35 pp.). https://doi.org/10.1016/j.ejmech.2020.112721
    DORA PSI
  • Schnapp G, Neubauer H, Büttner FH, Handschuh S, Lingard I, Heilker R, et al.
    A small-molecule inhibitor of lectin-like oxidized LDL receptor-1 acts by stabilizing an inactive receptor tetramer state
    Communications Chemistry. 2020; 3: 75 (11 pp.). https://doi.org/10.1038/s42004-020-0321-2
    DORA PSI
  • Schröder M, Bullock AN, Fedorov O, Bracher F, Chaikuad A, Knapp S
    DFG-1 residue controls inhibitor binding mode and affinity, providing a basis for rational design of kinase inhibitor selectivity
    Journal of Medicinal Chemistry. 2020; 63(18): 10224-10234. https://doi.org/10.1021/acs.jmedchem.0c00898
    DORA PSI
  • Serrano-Plana J, Rumo C, Rebelein JG, Peterson RL, Barnet M, Ward TR
    Enantioselective hydroxylation of benzylic C(sp3)-H bonds by an artificial iron hydroxylase based on the biotin-streptavidin technology
    Journal of the American Chemical Society. 2020; 142(24): 10617-10623. https://doi.org/10.1021/jacs.0c02788
    DORA PSI
  • Sheetz JB, Mathea S, Karvonen H, Malhotra K, Chatterjee D, Niininen W, et al.
    Structural insights into pseudokinase domains of receptor tyrosine kinases
    Molecular Cell. 2020; 79(3): 390-405.e7. https://doi.org/10.1016/j.molcel.2020.06.018
    DORA PSI
  • Shih AY, Hack M, Mirzadegan T
    Impact of protein preparation on resulting accuracy of FEP calculations
    Journal of Chemical Information and Modeling. 2020; 60(11): 5287-5289. https://doi.org/10.1021/acs.jcim.0c00445
    DORA PSI
  • Shin D, Bhattacharya A, Cheng Y-L, Alonso MC, Mehdipour AR, van der Heden van Noort GJ, et al.
    Bacterial OTU deubiquitinases regulate substrate ubiquitination upon Legionella infection
    eLife. 2020; 9: e58277 (21 pp.). https://doi.org/10.7554/eLife.58277
    DORA PSI
  • Shin D, Mukherjee R, Grewe D, Bojkova D, Baek K, Bhattacharya A, et al.
    Papain-like protease regulates SARS-CoV-2 viral spread and innate immunity
    Nature. 2020; 587(7835): 657-662. https://doi.org/10.1038/s41586-020-2601-5
    DORA PSI
  • Shin D, Mukherjee R, Liu Y, Gonzalez A, Bonn F, Liu Y, et al.
    Regulation of phosphoribosyl-linked serine ubiquitination by deubiquitinases DupA and DupB
    Molecular Cell. 2020; 77(1): 164-179.e6. https://doi.org/10.1016/j.molcel.2019.10.019
    DORA PSI
  • Stetsenko A, Singh R, Jaehme M, Guskov A, Slotboom DJ
    Structural and functional characterization of NadR from Lactococcus lactis
    Molecules. 2020; 25(8): 1940 (14 pp.). https://doi.org/10.3390/molecules25081940
    DORA PSI
  • Ströh LJ, Rustmeier NH, Blaum BS, Botsch J, Rößler P, Wedekink F, et al.
    Structural basis and evolution of glycan receptor specificities within the polyomavirus family
    mBio. 2020; 11(4): e00745-20 (21 pp.). https://doi.org/10.1128/mBio.00745-20
    DORA PSI
  • Su Q, Banks E, Bebernitz G, Bell K, Borenstein CF, Chen H, et al.
    Discovery of (2R)-N-[3-[2-[(3-Methoxy-1-methyl-pyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propenamide (AZD4205) as a potent and selective Janus kinase 1 inhibitor
    Journal of Medicinal Chemistry. 2020; 63(9): 4517-4527. https://doi.org/10.1021/acs.jmedchem.9b01392
    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
  • Słabicki M, Kozicka Z, Petzold G, Li Y-D, Manojkumar M, Bunker RD, et al.
    The CDK inhibitor CR8 acts as a molecular glue degrader that depletes cyclin K
    Nature. 2020; 585: 293-297. https://doi.org/10.1038/s41586-020-2374-x
    DORA PSI
  • Tascón I, Li X, Lucas M, D'anna N, Vidaurrazaga A, Lin Y-H, et al.
    Structural insight into the membrane targeting domain of the Legionella deAMPylase SidD
    PLoS Pathogens. 2020; 16(8): e1008734 (26 pp.). https://doi.org/10.1371/journal.ppat.1008734
    DORA PSI
  • Vieweg S, Mulholland K, Bräuning B, Kachariya N, Lai Y-C, Toth R, et al.
    PINK1-dependent phosphorylation of Serine111 within the SF3 motif of Rab GTPases impairs effector interactions and LRRK2-mediated phosphorylation at Threonine72
    Biochemical Journal. 2020; 477(9): 1651-1668. https://doi.org/10.1042/BCJ20190664
    DORA PSI
  • Vogler M, Karan R, Renn D, Vancea A, Vielberg M-T, Grötzinger SW, et al.
    Crystal structure and active site engineering of a halophilic γ-carbonic anhydrase
    Frontiers in Microbiology. 2020; 11: 742 (12 pp.). https://doi.org/10.3389/fmicb.2020.00742
    DORA PSI
  • Waltenspühl Y, Schöppe J, Ehrenmann J, Kummer L, Plückthun A
    Crystal structure of the human oxytocin receptor
    Science Advances. 2020; 6(29): eabb5419 (11 pp.). https://doi.org/10.1126/sciadv.abb5419
    DORA PSI
  • Wanior M, Preuss F, Ni X, Krämer A, Mathea S, Göbel T, et al.
    Pan-SMARCA/PB1 bromodomain inhibitors and their role in regulating adipogenesis
    Journal of Medicinal Chemistry. 2020; 63(23): 14680-14699. https://doi.org/10.1021/acs.jmedchem.0c01242
    DORA PSI
  • Welte H, Zhou T, Mihajlenko X, Mayans O, Kovermann M
    What does fluorine do to a protein? Thermodynamic, and highly-resolved structural insights into fluorine-labelled variants of the cold shock protein
    Scientific Reports. 2020; 10(1): 2640 (12 pp.). https://doi.org/10.1038/s41598-020-59446-w
    DORA PSI
  • Wilk P, Kuśka K, Wątor E, Małecki PH, Woś K, Tokarz P, et al.
    Structural characterization of glycerol kinase from the thermophilic fungus Chaetomium thermophilum
    International Journal of Molecular Sciences. 2020; 21(24): 9570 (15 pp.). https://doi.org/10.3390/ijms21249570
    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
  • Zabelskii D, Alekseev A, Kovalev K, Rankovic V, Balandin T, Soloviov D, et al.
    Viral rhodopsins 1 are an unique family of light-gated cation channels
    Nature Communications. 2020; 11(1): 5707 (16 pp.). https://doi.org/10.1038/s41467-020-19457-7
    DORA PSI
  • Zhang B, Liu X, Lambert E, Mas G, Hiller S, Veening J-W, et al.
    Structure of a proton-dependent lipid transporter involved in lipoteichoic acids biosynthesis
    Nature Structural and Molecular Biology. 2020; 27(6): 561-569. https://doi.org/10.1038/s41594-020-0425-5
    DORA PSI
  • Zhou H, McGowan MA, Lipford K, Christopher M, Fradera X, Witter D, et al.
    Discovery and optimization of heteroaryl piperazines as potent and selective PI3Kδ inhibitors
    Bioorganic and Medicinal Chemistry Letters. 2020; 30(1): 126715 (8 pp.). https://doi.org/10.1016/j.bmcl.2019.126715
    DORA PSI
  • Škerlová J, Unterlass J, Göttmann M, Marttila P, Homan E, Helleday T, et al.
    Crystal structures of human PAICS reveal substrate and product binding of an emerging cancer target
    Journal of Biological Chemistry. 2020; 295(33): 11656-11668. https://doi.org/10.1074/jbc.RA120.013695
    DORA PSI
  • Alen J, Schade M, Wagener M, Christian F, Nordhoff S, Merla B, et al.
    Fragment-based discovery of novel potent sepiapterin reductase inhibitors
    Journal of Medicinal Chemistry. 2019; 62(13): 6391-6397. https://doi.org/10.1021/acs.jmedchem.9b00218
    DORA PSI
  • Antoshvili M, Caspy I, Hippler M, Nelson N
    Structure and function of photosystem I in Cyanidioschyzon merolae
    Photosynthesis Research. 2019; 139(1-3): 499-508. https://doi.org/10.1007/s11120-018-0501-4
    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
  • Bach J, Eastwood P, González J, Gómez E, Alonso JA, Fonquerna S, et al.
    Identification of 2-imidazopyridine and 2-aminopyridone purinones as potent pan-Janus kinase (JAK) inhibitors for the inhaled treatment of respiratory diseases
    Journal of Medicinal Chemistry. 2019; 62(20): 9045-9060. https://doi.org/10.1021/acs.jmedchem.9b00533
    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
  • Battistutta R, Lolli G
    Inhibitory properties of ATP-competitive coumestrol and boldine are correlated to different modulations of CK2 flexibility
    Journal of Natural Products. 2019; 82(4): 1014-1018. https://doi.org/10.1021/acs.jnatprod.8b00889
    DORA PSI
  • Blech M, Hörer S, Kuhn AB, Kube S, Göddeke H, Kiefer H, et al.
    Structure of a therapeutic full-length anti-NPRA IgG4 antibody: dissecting conformational diversity
    Biophysical Journal. 2019; 116(9): 1637-1649. https://doi.org/10.1016/j.bpj.2019.03.036
    DORA PSI
  • Bogdanovic X, Schneider S, Levanova N, Wirth C, Trillhaase C, Steinemann M, et al.
    A cysteine protease-like domain enhances the cytotoxic effects of the Photorhabdus asymbiotica toxin PaTox
    Journal of Biological Chemistry. 2019; 294(3): 1035-1044. https://doi.org/10.1074/jbc.RA118.005043
    DORA PSI
  • Bosshart PD, Kalbermatter D, Bonetti S, Fotiadis D
    Mechanistic basis of L-lactate transport in the SLC16 solute carrier family
    Nature Communications. 2019; 10(1): 2649 (11 pp.). https://doi.org/10.1038/s41467-019-10566-6
    DORA PSI
  • Buchstaller H-P, Anlauf U, Dorsch D, Kuhn D, Lehmann M, Leuthner B, et al.
    Discovery and optimization of 2-Arylquinazolin-4-ones into a potent and selective tankyrase inhibitor modulating Wnt pathway activity
    Journal of Medicinal Chemistry. 2019; 62(17): 7897-7909. https://doi.org/10.1021/acs.jmedchem.9b00656
    DORA PSI
  • Böttcher J, Dilworth D, Reiser U, Neumüller RA, Schleicher M, Petronczki M, et al.
    Fragment-based discovery of a chemical probe for the PWWP1 domain of NSD3
    Nature Chemical Biology. 2019; 15(8): 822-829. https://doi.org/10.1038/s41589-019-0310-x
    DORA PSI
  • Chaikuad A, Koschade SE, Stolz A, Zivkovic K, Pohl C, Shaid S, et al.
    Conservation of structure, function and inhibitor binding in UNC-51-like kinase 1 and 2 (ULK1/2)
    Biochemical Journal. 2019; 476(5): 875-887. https://doi.org/10.1042/BCJ20190038
    DORA PSI
  • Colombano G, Caldwell JJ, Matthews TP, Bhatia C, Joshi A, McHardy T, et al.
    Binding to an unusual inactive kinase conformation by highly selective inhibitors of inositol-requiring enzyme 1α kinase-endoribonuclease
    Journal of Medicinal Chemistry. 2019; 62(5): 2447-2465. https://doi.org/10.1021/acs.jmedchem.8b01721
    DORA PSI
  • Cury NM, Mühlethaler T, Laranjeira ABA, Canevarolo RR, Zenatti PP, Lucena-Agell D, et al.
    Structural basis of colchicine-site targeting acylhydrazones active against multidrug-resistant acute lymphoblastic leukemia
    iScience. 2019; 21: 95-109. https://doi.org/10.1016/j.isci.2019.10.003
    DORA PSI
  • Damm-Ganamet KL, Arora N, Becart S, Edwards JP, Lebsack AD, McAllister HM, et al.
    Accelerating lead identification by high throughput virtual screening: prospective case studies from the pharmaceutical industry
    Journal of Chemical Information and Modeling. 2019; 59(5): 2046-2062. https://doi.org/10.1021/acs.jcim.8b00941
    DORA PSI
  • Dunne M, Rupf B, Tala M, Qabrati X, Ernst P, Shen Y, et al.
    Reprogramming bacteriophage host range through structure-guided design of chimeric receptor binding proteins
    Cell Reports. 2019; 29(5): 1336-1350.e4. https://doi.org/10.1016/j.celrep.2019.09.062
    DORA PSI
  • Ejby M, Guskov A, Pichler MJ, Zanten GC, Schoof E, Saburi W, et al.
    Two binding proteins of the ABC transporter that confers growth of Bifidobacterium animalis subsp. lactis ATCC27673 on β-mannan possess distinct manno-oligosaccharide-binding profiles
    Molecular Microbiology. 2019; 112(1): 114-130. https://doi.org/10.1111/mmi.14257
    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
  • Ernst P, Plückthun A, Mittl PRE
    Structural analysis of biological targets by host:guest crystal lattice engineering
    Scientific Reports. 2019; 9(1): 15199 (11 pp.). https://doi.org/10.1038/s41598-019-51017-y
    DORA PSI
  • Falchetto M, Ciossani G, Scolari F, Di Cosimo A, Nenci S, Field LM, et al.
    Structural and biochemical evaluation of Ceratitis capitata odorant-binding protein 22 affinity for odorants involved in intersex communication
    Insect Molecular Biology. 2019; 28(3): 431-443. https://doi.org/10.1111/imb.12559
    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
  • Fradera X, Methot JL, Achab A, Christopher M, Altman MD, Zhou H, et al.
    Design of selective PI3Kδ inhibitors using an iterative scaffold-hopping workflow
    Bioorganic and Medicinal Chemistry Letters. 2019; 29(18): 2575-2580. https://doi.org/10.1016/j.bmcl.2019.08.004
    DORA PSI
  • Gall FM, Hohl D, Frasson D, Wermelinger T, Mittl PRE, Sievers M, et al.
    Drug design inspired by nature: crystallographic detection of an auto-tailored protease inhibitor template
    Angewandte Chemie International Edition. 2019; 58(12): 4051-4055. https://doi.org/10.1002/anie.201812348
    DORA PSI
  • Gollner A, Weinstabl H, Fuchs JE, Rudolph D, Garavel G, Hofbauer KS, et al.
    Targeted synthesis of complex spiro[3H-indole-3,2'-pyrrolidin]-2(1H)-ones by intramolecular cyclization of azomethine ylides: highly potent MDM2-p53 inhibitors
    ChemMedChem. 2019; 14(1): 88-93. https://doi.org/10.1002/cmdc.201800617
    DORA PSI
  • Grammbitter GLC, Schmalhofer M, Karimi K, Shi Y-M, Schöner TA, Tobias NJ, et al.
    An uncommon type II PKS catalyzes biosynthesis of aryl polyene pigments
    Journal of the American Chemical Society. 2019; 141(42): 16615-16623. https://doi.org/10.1021/jacs.8b10776
    DORA PSI
  • Griese JJ, Kositzki R, Haumann M, Högbom M
    Assembly of a heterodinuclear Mn/Fe cofactor is coupled to tyrosine-valine ether cross-link formation in the R2-like ligand-binding oxidase
    Journal of Biological Inorganic Chemistry. 2019; 24(2): 211-221. https://doi.org/10.1007/s00775-019-01639-4
    DORA PSI
  • Grädler U, Schwarz D, Blaesse M, Leuthner B, Johnson TL, Bernard F, et al.
    Discovery of novel Cyclophilin D inhibitors starting from three dimensional fragments with millimolar potencies
    Bioorganic and Medicinal Chemistry Letters. 2019; 29(23): 126717 (8 pp.). https://doi.org/10.1016/j.bmcl.2019.126717
    DORA PSI
  • Grāve K, Bennett MD, Högbom M
    Structure of Mycobacterium tuberculosis phosphatidylinositol phosphate synthase reveals mechanism of substrate binding and metal catalysis
    Communications Biology. 2019; 2(1): 175 (11 pp.). https://doi.org/10.1038/s42003-019-0427-1
    DORA PSI
  • Guerrero-Ferreira RC, Hupfeld M, Nazarov S, Taylor NMI, Shneider MM, Obbineni JM, et al.
    Structure and transformation of bacteriophage A511 baseplate and tail upon infection of Listeria cells
    EMBO Journal. 2019; 38(3): e99455 (20 pp.). https://doi.org/10.15252/embj.201899455
    DORA PSI
  • Haffke M, Fehlmann D, Rummel G, Boivineau J, Duckely M, Gommermann N, et al.
    Structural basis of species-selective antagonist binding to the succinate receptor
    Nature. 2019; 574(7779): 581-585. https://doi.org/10.1038/s41586-019-1663-8
    DORA PSI
  • Heber S, Gáspár I, Tants J-N, Günther J, Moya SMF, Janowski R, et al.
    Staufen2-mediated RNA recognition and localization requires combinatorial action of multiple domains
    Nature Communications. 2019; 10(1): 1659 (16 pp.). https://doi.org/10.1038/s41467-019-09655-3
    DORA PSI
  • Hutter CAJ, Timachi MH, Hürlimann LM, Zimmermann I, Egloff P, Göddeke H, et al.
    The extracellular gate shapes the energy profile of an ABC exporter
    Nature Communications. 2019; 10(1): 2260 (13 pp.). https://doi.org/10.1038/s41467-019-09892-6
    DORA PSI
  • Hénault CM, Govaerts C, Spurny R, Brams M, Estrada-Mondragon A, Lynch J, et al.
    A lipid site shapes the agonist response of a pentameric ligand-gated ion channel
    Nature Chemical Biology. 2019; 15(12): 1156-1164. https://doi.org/10.1038/s41589-019-0369-4
    DORA PSI
  • Jaeger K, Bruenle S, Weinert T, Guba W, Muehle J, Miyazaki T, et al.
    Structural basis for allosteric ligand recognition in the human CC chemokine receptor 7
    Cell. 2019; 178(5): 1222-1230. https://doi.org/10.1016/j.cell.2019.07.028
    DORA PSI
  • Kaur H, Hartmann J-B, Jakob RP, Zahn M, Zimmermann I, Maier T, et al.
    Identification of conformation-selective nanobodies against the membrane protein insertase BamA by an integrated structural biology approach
    Journal of Biomolecular NMR. 2019; 73(6-7): 375-384. https://doi.org/10.1007/s10858-019-00250-8
    DORA PSI
  • Kropp HM, Diederichs K, Marx A
    The structure of an archaeal B-family DNA polymerase in complex with a chemically modified nucleotide
    Angewandte Chemie International Edition. 2019; 58(16): 5457-5461. https://doi.org/10.1002/anie.201900315
    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
  • Lach M, Künzle M, Beck T
    Proteins as sustainable building blocks for the next generation of bioinorganic nanomaterials
    Biochemistry. 2019; 58(3): 140-141. https://doi.org/10.1021/acs.biochem.8b00966
    DORA PSI
  • Ladi E, Everett C, Stivala CE, Daniels BE, Durk MR, Harris SF, et al.
    Design and evaluation of highly selective human immunoproteasome inhibitors reveal a compensatory process that preserves immune cell viability
    Journal of Medicinal Chemistry. 2019; 62(15): 7032-7041. https://doi.org/10.1021/acs.jmedchem.9b00509
    DORA PSI
  • Lee AW, Deruaz M, Lynch C, Davies G, Singh K, Alenazi Y, et al.
    A knottin scaffold directs the CXC-chemokine-binding specificity of tick evasins
    Journal of Biological Chemistry. 2019; 294(29): 11199-11212. https://doi.org/10.1074/jbc.RA119.008817
    DORA PSI
  • Li M, Müller C, Fröhlich K, Gorka O, Zhang L, Groß O, et al.
    Detection and characterization of a mycobacterial L-arabinofuranose ABC transporter identified with a rapid lipoproteomics protocol
    Cell Chemical Biology. 2019; 26(6): 852-862.e6. https://doi.org/10.1016/j.chembiol.2019.03.002
    DORA PSI
  • Mallagaray A, Creutznacher R, Dülfer J, Mayer PHO, Grimm LL, Orduña JM, et al.
    A post-translational modification of human norovirus capsid protein attenuates glycan binding
    Nature Communications. 2019; 10(1): 1320 (14 pp.). https://doi.org/10.1038/s41467-019-09251-5
    DORA PSI
  • Manatschal C, Pujol-Giménez J, Poirier M, Reymond J-L, Hediger MA, Dutzler R
    Mechanistic basis of the inhibition of SLC11/NRAMP-mediated metal ion transport by bis-isothiourea substituted compounds
    eLife. 2019; 8: e51913 (36 pp.). https://doi.org/10.7554/eLife.51913
    DORA PSI
  • Molina R, Stella S, Feng M, Sofos N, Jauniskis V, Pozdnyakova I, et al.
    Structure of Csx1-cOA4 complex reveals the basis of RNA decay in Type III-B CRISPR-Cas
    Nature Communications. 2019; 10(1): 4302 (14 pp.). https://doi.org/10.1038/s41467-019-12244-z
    DORA PSI
  • Müller AU, Leibundgut M, Ban N, Weber-Ban E
    Structure and functional implications of WYL domain-containing bacterial DNA damage response regulator PafBC
    Nature Communications. 2019; 10(1): 4653 (14 pp.). https://doi.org/10.1038/s41467-019-12567-x
    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
  • Ni X, Heidenreich D, Christott T, Bennett J, Moustakim M, Brennan PE, et al.
    Structural insights into interaction mechanisms of alternative piperazine-urea YEATS domain binders in MLLT1
    ACS Medicinal Chemistry Letters. 2019; 10(12): 1661-1666. https://doi.org/10.1021/acsmedchemlett.9b00460
    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