Publications

PDB structures measured at X06SA

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

  • Nass KJ, Ilie IM, Saller MJ, Driessen AJM, Caflisch A, Kammerer RA, et al.
    The role of the N-terminal amphipathic helix in bacterial YidC: insights from functional studies, the crystal structure and molecular dynamics simulations
    Biochimica et Biophysica Acta: Biomembranes. 2022; 1864(3): 183825 (9 pp.). https://doi.org/10.1016/j.bbamem.2021.183825
    DORA PSI
  • Akaki T, Bessho Y, Ito T, Fujioka S, Ubukata M, Mori G, et al.
    Fragment-based lead discovery to identify novel inhibitors that target the ATP binding site of pyruvate dehydrogenase kinases
    Bioorganic and Medicinal Chemistry. 2021; 44: 116283 (15 pp.). https://doi.org/10.1016/j.bmc.2021.116283
    DORA PSI
  • Akram M, Dietl A, Müller M, Barends TRM
    Purification of the key enzyme complexes of the anammox pathway from DEMON sludge
    Biopolymers. 2021; 112(6): e23428 (11 pp.). https://doi.org/10.1002/bip.23428
    DORA PSI
  • Akram M, Bock J, Dietl A, Barends TRM
    Specificity of small c-type cytochromes in anaerobic ammonium oxidation
    ACS Omega. 2021; 6(33): 21457 (8 pp.)-21464. https://doi.org/10.1021/acsomega.1c02275
    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
  • Alvigini L, Gran-Scheuch A, Guo Y, Trajkovic M, Saifuddin M, Fraaije MW, et al.
    Discovery, biocatalytic exploration and structural analysis of a 4-ethylphenol oxidase from Gulosibacter chungangensis
    ChemBioChem. 2021; 22(22): 3225-3233. https://doi.org/10.1002/cbic.202100457
    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
  • Basler S, Studer S, Zou Y, Mori T, Ota Y, Camus A, et al.
    Efficient Lewis acid catalysis of an abiological reaction in a de novo protein scaffold
    Nature Chemistry. 2021; 13(3): 231-235. https://doi.org/10.1038/s41557-020-00628-4
    DORA PSI
  • Basse Hansen S, Dyla M, Neumann C, Quistgaard EMH, Andersen JL, Kjaergaard M, et al.
    The crystal structure of the Ca2+-ATPase 1 from Listeria monocytogenes reveals a pump primed for dephosphorylation
    Journal of Molecular Biology. 2021. https://doi.org/10.1016/j.jmb.2021.167015
    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; 28(5): 686-698. https://doi.org/10.1016/j.chembiol.2021.01.003
    DORA PSI
  • Bosshart PD, Kalbermatter D, Bonetti S, Fotiadis D
    The making of a potent L-lactate transport inhibitor
    Communications Chemistry. 2021; 4(1): 128 (9 pp.). https://doi.org/10.1038/s42004-021-00564-5
    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
  • Brausemann A, Zhang L, Ilcu L, Einsle O
    Architecture of the membrane-bound cytochrome c heme lyase CcmF
    Nature Chemical Biology. 2021; 17(7): 800-805. https://doi.org/10.1038/s41589-021-00793-8
    DORA PSI
  • Brown AJH, Bradley SJ, Marshall FH, Brown GA, Bennett KA, Brown J, et al.
    From structure to clinic: design of a muscarinic M1 receptor agonist with potential to treatment of Alzheimer's disease
    Cell. 2021; 184(24): 5886-5901.e22. https://doi.org/10.1016/j.cell.2021.11.001
    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
  • Böhm R, Imseng S, Jakob RP, Hall MN, Maier T, Hiller S
    The dynamic mechanism of 4E-BP1 recognition and phosphorylation by mTORC1
    Molecular Cell. 2021; 81(11): 2403-2416. https://doi.org/10.1016/j.molcel.2021.03.031
    DORA PSI
  • Christoffel F, Igareta NV, Pellizzoni MM, Tiessler-Sala L, Lozhkin B, Spiess DC, et al.
    Design and evolution of chimeric streptavidin for protein-enabled dual gold catalysis
    Nature Catalysis. 2021; 4(8): 643-653. https://doi.org/10.1038/s41929-021-00651-9
    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
  • Cramer J, Lakkaichi A, Aliu B, Jakob RP, Klein S, Cattaneo I, et al.
    Sweet drugs for bad bugs: a glycomimetic strategy against the DC-SIGN-mediated dissemination of SARS-CoV-2
    Journal of the American Chemical Society. 2021; 143(42): 17465-17478. https://doi.org/10.1021/jacs.1c06778
    DORA PSI
  • Cui H, Müller AU, Leibundgut M, Tian J, Ban N, Weber-Ban E
    Structures of prokaryotic ubiquitin-like protein Pup in complex with depupylase Dop reveal the mechanism of catalytic phosphate formation
    Nature Communications. 2021; 12(1): 6635 (12 pp.). https://doi.org/10.1038/s41467-021-26848-x
    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
  • Donohoue PD, Pacesa M, Lau E, Vidal B, Irby MJ, Nyer DB, et al.
    Conformational control of Cas9 by CRISPR hybrid RNA-DNA guides mitigates off-target activity in T cells
    Molecular Cell. 2021; 81(17): 3637-3649.e5. https://doi.org/10.1016/j.molcel.2021.07.035
    DORA PSI
  • Drewry DH, Annor-Gyamfi JK, Wells CI, Pickett JE, Dederer V, Preuss F, et al.
    Identification of pyrimidine-based lead compounds for understudied kinases implicated in driving neurodegeneration
    Journal of Medicinal Chemistry. 2021. https://doi.org/10.1021/acs.jmedchem.1c00440
    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
  • Friedrich N, Stiegeler E, Glögl M, Lemmin T, Hansen S, Kadelka C, et al.
    Distinct conformations of the HIV-1 V3 loop crown are targetable for broad neutralization
    Nature Communications. 2021; 12(1): 6705 (18 pp.). https://doi.org/10.1038/s41467-021-27075-0
    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
  • Güttler T, Aksu M, Dickmanns A, Stegmann KM, Gregor K, Rees R, et al.
    Neutralization of SARS-CoV-2 by highly potent, hyperthermostable, and mutation-tolerant nanobodies
    EMBO Journal. 2021; 40(19): e107985 (26 pp.). https://doi.org/10.15252/embj.2021107985
    DORA PSI
  • Halkina T, Henderson JL, Lin EY, Himmelbauer MK, Jones JH, Nevalainen M, et al.
    Discovery of potent and brain-penetrant tau tubulin kinase 1 (TTBK1) inhibitors that lower tau phosphorylation in vivo
    Journal of Medicinal Chemistry. 2021; 64(9): 6358-6380. https://doi.org/10.1021/acs.jmedchem.1c00382
    DORA PSI
  • Hamilton MM, Mseeh F, McAfoos TJ, Leonard PG, Reyna NJ, Harris AL, et al.
    Discovery of IACS-9779 and IACS-70465 as potent inhibitors targeting indoleamine 2,3-dioxygenase 1 (IDO1) apoenzyme
    Journal of Medicinal Chemistry. 2021; 64(15): 11302-11329. https://doi.org/10.1021/acs.jmedchem.1c00679
    DORA PSI
  • Hartmann M, Bibli S-I, Tews D, Ni X, Kircher T, Kramer JS, et al.
    Combined cardioprotective and adipocyte browning effects promoted by the eutomer of dual sEH/PPARγ modulator
    Journal of Medicinal Chemistry. 2021; 64(5): 2815-2828. https://doi.org/10.1021/acs.jmedchem.0c02063
    DORA PSI
  • Hartmann M, Huber J, Kramer JS, Heering J, Pietsch L, Stark H, et al.
    Demonstrating ligandability of the LC3A and LC3B adapter interface
    Journal of Medicinal Chemistry. 2021; 64(7): 3720-3746. https://doi.org/10.1021/acs.jmedchem.0c01564
    DORA PSI
  • Healey RD, Basu S, Humm A-S, Leyrat C, Cong X, Golebiowski J, et al.
    An automated platform for structural analysis of membrane proteins through serial crystallography
    Cell Reports Methods. 2021; 1(6): 100102 (12 pp.). https://doi.org/10.1016/j.crmeth.2021.100102
    DORA PSI
  • Hermann J, Bischoff D, Grob P, Janowski R, Hekmat D, Niessing D, et al.
    Controlling protein crystallization by free energy guided design of interactions at crystal contacts
    Crystals. 2021; 11(6): 588 (18 pp.). https://doi.org/10.3390/cryst11060588
    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
  • Hoogenboom N, Demont D, de Zwart E, Verkaik S, Emmelot M, van de Kar B, et al.
    Discovery and optimization of covalent EGFR T790M/L858R mutant inhibitors
    Bioorganic and Medicinal Chemistry Letters. 2021; 52: 128406 (6 pp.). https://doi.org/10.1016/j.bmcl.2021.128406
    DORA PSI
  • Ilgü H, Jeckelmann J-M, Kalbermatter D, Ucurum Z, Lemmin T, Fotiadis D
    High-resolution structure of the amino acid transporter AdiC reveals insights into the role of water molecules and networks in oligomerization and substrate binding
    BMC Biology. 2021; 19(1): 179. https://doi.org/10.1186/s12915-021-01102-4
    DORA PSI
  • Kaltheuner IH, Anand K, Moecking J, Düster R, Wang J, Gray NS, et al.
    Abemaciclib is a potent inhibitor of DYRK1A and HIP kinases involved in transcriptional regulation
    Nature Communications. 2021; 12(1): 6607 (15 pp.). https://doi.org/10.1038/s41467-021-26935-z
    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
  • Kashima T, Okumura K, Ishiwata A, Kaieda M, Terada T, Arakawa T, et al.
    Identification of difructose dianhydride I synthase/hydrolase from an oral bacterium establishes a novel glycoside hydrolase family
    Journal of Biological Chemistry. 2021; 297(5): 101324 (17 pp.). https://doi.org/10.1016/j.jbc.2021.101324
    DORA PSI
  • Kast F, Schwill M, Stüber JC, Pfundstein S, Nagy-Davidescu G, Rodríguez JMM, et al.
    Engineering an anti-HER2 biparatopic antibody with a multimodal mechanism of action
    Nature Communications. 2021; 12(1): 3790. https://doi.org/10.1038/s41467-021-23948-6
    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
  • Kropp HM, Ludmann S, Diederichs K, Betz K, Marx A
    Structural basis for the recognition of deaminated nucleobases by An Archaeal DNA polymerase
    ChemBioChem. 2021; 22(21): 3060-3066. https://doi.org/10.1002/cbic.202100306
    DORA PSI
  • Leisinger F, Miarzlou DA, Seebeck FP
    Non-coordinative binding of O2 at the active center of a copper-dependent enzyme
    Angewandte Chemie International Edition. 2021; 60(11): 6154-6159. https://doi.org/10.1002/ange.202014981
    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
  • Li D, Zhang H, Lyons TW, Lu M, Achab A, Pu Q, et al.
    Comprehensive Strategies to bicyclic prolines: applications in the synthesis of potent arginase inhibitors
    ACS Medicinal Chemistry Letters. 2021; 12(11): 1678-1688. https://doi.org/10.1021/acsmedchemlett.1c00258
    DORA PSI
  • Li H, Huang C-Y, Govorunova EG, Sineshchekov OA, Yi A, Rothschild KJ, et al.
    The crystal structure of bromide-bound GtACR1 reveals a pre-activated state in the transmembrane anion tunnel
    eLife. 2021; 10: e65903 (14 pp.). https://doi.org/10.7554/eLife.65903
    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
  • 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
  • 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
  • Miwa S, Yokota M, Ueyama Y, Maeda K, Ogoshi Y, Seki N, et al.
    Discovery of selective transforming growth factor β type II receptor inhibitors as antifibrosis agents
    ACS Medicinal Chemistry Letters. 2021; 12(5): 745-751. https://doi.org/10.1021/acsmedchemlett.0c00679
    DORA PSI
  • Molina R, Grøn Jensen A L, Marchena-Hurtado J, López-Méndez B, Stella S, Montoya G
    Structural basis of cyclic oligoadenylate degradation by ancillary Type III CRISPR-Cas ring nucleases
    Nucleic Acids Research. 2021; 49(21): 12577-12590. https://doi.org/10.1093/nar/gkab1130
    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. 2021; 17(6): 1458-1478. https://doi.org/10.1080/15548627.2020.1766332
    DORA PSI
  • Nasrallah C, Cannone G, Briot J, Rottier K, Berizzi AE, Huang CY, et al.
    Agonists and allosteric modulators promote signaling from different metabotropic glutamate receptor 5 conformations
    Cell Reports. 2021; 36(9): 109648. https://doi.org/10.1016/j.celrep.2021.109648
    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
  • Nishii R, Mizuno T, Rehling D, Smith C, Clark BL, Zhao X, et al.
    NUDT15 polymorphism influences the metabolism and therapeutic effects of acyclovir and ganciclovir
    Nature Communications. 2021; 12(1): 4181 (9 pp.). https://doi.org/10.1038/s41467-021-24509-7
    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
  • Olatunji S, Bowen K, Huang CY, Weichert D, Singh W, Tikhonova IG, et al.
    Structural basis of the membrane intramolecular transacylase reaction responsible for lyso-form lipoprotein synthesis
    Nature Communications. 2021; 12(1): 4254 (14 pp.). https://doi.org/10.1038/s41467-021-24475-0
    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
  • Pang L, Weeks SD, Juhás M, Strelkov SV, Zitko J, Van Aerschot A
    Towards novel 3‐aminopyrazinamide‐based prolyl‐tRNA synthetase inhibitors: in silico modelling, thermal shift assay and structural studies
    International Journal of Molecular Sciences. 2021; 22(15): 7793 (16 pp.). https://doi.org/10.3390/ijms22157793
    DORA PSI
  • Persson K, Backman L
    Structural and functional characterization of a plant alpha-actinin
    FEBS Open Bio. 2021; 11(8): 2198-2210. https://doi.org/10.1002/2211-5463.13222
    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
  • Prasser B, Schöner L, Zhang L, Einsle O
    The copper chaperone NosL forms a heterometal site for Cu delivery to nitrous oxide reductase
    Angewandte Chemie International Edition. 2021; 60(34): 18810-18814. https://doi.org/10.1002/anie.202106348
    DORA PSI
  • Radom F, Vonrhein C, Mittl PRE, Pluckthun A
    Crystal structures of HER3 extracellular domain 4 in complex with the designed ankyrin-repeat protein D5
    Acta Crystallographica Section F: Structural Biology and Crystallization Communications. 2021; 77: 192-201. https://doi.org/10.1107/S2053230X21006002
    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
  • Reutershan MH, Machacek MR, Altman MD, Bogen S, Cai M, Cammarano C, et al.
    Discovery of MK-4688: an efficient inhibitor of the HDM2-p53 protein-protein interaction
    Journal of Medicinal Chemistry. 2021; 64(21): 16213-16241. https://doi.org/10.1021/acs.jmedchem.1c01524
    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; 7(22): eabg7607 (15 pp.). https://doi.org/10.1126/sciadv.abg7607
    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
  • Rotilio L, Swoboda A, Ebner K, Rinnofner C, Glieder A, Kroutil W, et al.
    Structural and biochemical studies enlighten the unspecific peroxygenase from Hypoxylon sp. EC38 as an efficient oxidative biocatalyst
    ACS Catalysis. 2021; 11(18): 11511-11525. https://doi.org/10.1021/acscatal.1c03065
    DORA PSI
  • Russ N, Schröder M, Berger B-T, Mandel S, Aydogan Y, Mauer S, et al.
    Design and development of a chemical probe for pseudokinase Ca2+/calmodulin-dependent Ser/Thr kinase
    Journal of Medicinal Chemistry. 2021; 64(19): 14358-14376. https://doi.org/10.1021/acs.jmedchem.1c00845
    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
  • Sartor P, Denkhaus L, Gerhardt S, Einsle O, Fetzner S
    Structural basis of O-methylation of (2-heptyl-)1-hydroxyquinolin-4(1H)-one and related compounds by the heterocyclic toxin methyltransferase Rv0560c of Mycobacterium tuberculosis
    Journal of Structural Biology. 2021; 213(4): 107794 (10 pp.). https://doi.org/10.1016/j.jsb.2021.107794
    DORA PSI
  • Scherlach K, Kuttenlochner W, Scharf DH, Brakhage AA, Hertweck C, Groll M, et al.
    Structural and mechanistic insights into C-S bond formation in gliotoxin
    Angewandte Chemie International Edition. 2021; 60(25): 14188-14194. https://doi.org/10.1002/anie.202104372
    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
  • Schilz J, Binder U, Friedrich L, Gebauer M, Lutz C, Schlapschy M, et al.
    Molecular recognition of structurally disordered Pro/Ala-rich sequences (PAS) by antibodies involves an Ala residue at the hot spot of the epitope
    Journal of Molecular Biology. 2021; 433(18): 167113 (18 pp.). https://doi.org/10.1016/j.jmb.2021.167113
    DORA PSI
  • Sharma A, Zhang X, Dejnirattisai W, Dai X, Gong D, Wongwiwat W, et al.
    The epitope arrangement on flavivirus particles contributes to Mab C10’s extraordinary neutralization breadth across Zika and dengue viruses
    Cell. 2021; 184(25): 6052-6066.e18. https://doi.org/10.1016/j.cell.2021.11.010
    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
  • Stein A, Chen D, Igareta NV, Cotelle Y, Rebelein JG, Ward TR
    A dual anchoring strategy for the directed evolution of improved artificial transfer hydrogenases based on carbonic anhydrase
    ACS Central Science. 2021; 7(11): 1874-1884. https://doi.org/10.1021/acscentsci.1c00825
    DORA PSI
  • Subramanian G, Duclos B, Johnson PD, Williams T, Ross JT, Bowen SJ, et al.
    In pursuit of an allosteric human tropomyosin kinase A (hTrkA) inhibitor for chronic pain
    ACS Medicinal Chemistry Letters. 2021; 12(11): 1847-1852. https://doi.org/10.1021/acsmedchemlett.1c00483
    DORA PSI
  • Sutanto F, Shaabani S, Oerlemans R, Eris D, Patil P, Hadian M, et al.
    Combining high-throughput synthesis and high-throughput protein crystallography for accelerated hit identification
    Angewandte Chemie International Edition. 2021; 60(33): 18231-18239. https://doi.org/10.1002/anie.202105584
    DORA PSI
  • Taylor SJ, Abeywardane A, Liang S, Xiong Z, Proudfoot JR, Farmer BS, et al.
    Indole inhibitors of MMP-13 for arthritic disorders
    ACS Omega. 2021; 6(29): 18635-18650. https://doi.org/10.1021/acsomega.1c01320
    DORA PSI
  • Tesch R, Rak M, Raab M, Berger LM, Kronenberger T, Joerger AC, et al.
    Structure-based design of selective salt-inducible kinase inhibitors
    Journal of Medicinal Chemistry. 2021; 64(12): 8142-8160. https://doi.org/10.1021/acs.jmedchem.0c02144
    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
  • Toplak M, Saleem-Batcha R, Piel J, Teufel R
    Catalytic control of spiroketal formation in rubromycin polyketide biosynthesis
    Angewandte Chemie International Edition. 2021. https://doi.org/10.1002/anie.202109384
    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
  • Voll AM, Meyners C, Taubert MC, Bajaj T, Heymann T, Merz S, et al.
    Macrocyclic FKBP51 Ligands define a transient binding mode with enhanced selectivity
    Angewandte Chemie International Edition. 2021; 60(24): 13257-13263. https://doi.org/10.1002/anie.202017352
    DORA PSI
  • Vranas M, Wohlwend D, Qiu D, Gerhardt S, Trncik C, Pervaiz M, et al.
    Structural basis for inhibition of ROS‐producing respiratory complex I by NADH‐OH
    Angewandte Chemie International Edition. 2021; 60(52): 27277-27281. https://doi.org/10.1002/anie.202112165
    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
  • Weber C, Sipos M, Paczal A, Balint B, Kun V, Foloppe N, et al.
    Structure-guided discovery of potent and selective DYRK1A inhibitors
    Journal of Medicinal Chemistry. 2021; 64(10): 6745-6764. https://doi.org/10.1021/acs.jmedchem.1c00023
    DORA PSI
  • Willems S, Gellrich L, Chaikuad A, Kluge S, Werz O, Heering J, et al.
    Endogenous vitamin E metabolites mediate allosteric PPARγ activation with unprecedented co-regulatory interactions
    Cell Chemical Biology. 2021; 28(10): 1489-1500.e8. https://doi.org/10.1016/j.chembiol.2021.04.019
    DORA PSI
  • Wälchli M, Berneiser K, Mangia F, Imseng S, Craigie L-M, Stuttfeld E, et al.
    Regulation of human mTOR complexes by DEPTOR
    eLife. 2021; 10: e70871 (19 pp.). https://doi.org/10.7554/eLife.70871
    DORA PSI
  • Yagi S, Padhi AK, Vucinic J, Barbe S, Schiex T, Nakagawa R, et al.
    Seven amino acid types suffice to create the core fold of RNA polymerase
    Journal of the American Chemical Society. 2021; 143(39): 15998-16006. https://doi.org/10.1021/jacs.1c05367
    DORA PSI
  • Yokoyama T, Kashihara M, Mizuguchi M
    Repositioning of the anthelmintic drugs bithionol and triclabendazole as transthyretin amyloidogenesis inhibitors
    Journal of Medicinal Chemistry. 2021; 64(19): 14344-14357. https://doi.org/10.1021/acs.jmedchem.1c00823
    DORA PSI
  • Zang K, Wang H, Hartl FU, Hayer-Hartl M
    Scaffolding protein CcmM directs multiprotein phase separation in β-carboxysome biogenesis
    Nature Structural and Molecular Biology. 2021; 28(11): 909-922. https://doi.org/10.1038/s41594-021-00676-5
    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
  • Zhang SM, Rehling D, Jemth A-S, Throup A, Landázuri N, Almlöf I, et al.
    NUDT15-mediated hydrolysis limits the efficacy of anti-HCMV drug ganciclovir
    Cell Chemical Biology. 2021; 28(12): 1693-1702. https://doi.org/10.1016/j.chembiol.2021.06.001
    DORA PSI
  • Zhao L, Le Chapelain C, Brachmann AO, Kaiser M, Groll M, Bode HB
    Activation, structure, biosynthesis and bioactivity of glidobactin-like proteasome inhibitors from Photorhabdus laumondii
    ChemBioChem. 2021; 22(9): 1582-1588. https://doi.org/10.1002/cbic.202100014
    DORA PSI
  • Zhao Y, Du X, Duan Y, Pan X, Sun Y, You T, et al.
    High-throughput screening identifies established drugs as SARS-CoV-2 PLpro inhibitors
    Protein & Cell. 2021; 12: 877-888. https://doi.org/10.1007/s13238-021-00836-9
    DORA PSI
  • van Alen I, Chikunova A, Safeer AA, Ahmad MUD, Perrakis A, Ubbink M
    The G132S mutation enhances the resistance of Mycobacterium tuberculosis β-lactamase against sulbactam
    Biochemistry. 2021; 60(28): 2236-2245. https://doi.org/10.1021/acs.biochem.1c00168
    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
  • Maier R, Zocher G, Sauter A, Da Vela S, Matsarskaia O, Schweins R, et al.
    Protein crystallization in the presence of a metastable liquid-liquid phase separation
    Crystal Growth and Design. 2020; 20(12): 7951-7962. https://doi.org/10.1021/acs.cgd.0c01219
    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
  • 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

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