Publications
X10SA PDB Structure Gallery from BioSync
PXII Publications
Recent publications are listed below. For an extensive overview we kindly refer you to our publication repository DORA
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Adam S, Zheng D, Klein A, Volz C, Mullen W, Shirran SL, et al.
Unusual peptide-binding proteins guide pyrroloindoline alkaloid formation in crocagin biosynthesis
Nature Chemistry. 2023; 15(4): 560-568. https://doi.org/10.1038/s41557-023-01153-w
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Berneburg I, Stumpf M, Velten A-S, Rahlfs S, Przyborski J, Becker K, et al.
Structure of Leishmania donovani 6-phosphogluconate dehydrogenase and inhibition by phosphine gold(I) complexes: a potential approach to leishmaniasis treatment
International Journal of Molecular Sciences. 2023; 24(10): 8615 (20 pp.). https://doi.org/10.3390/ijms24108615
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Blum A, Dorsch D, Linde N, Brandstetter S, Buchstaller H-P, Busch M, et al.
Identification of M4205 - a highly selective inhibitor of KIT mutations for treatment of unresectable metastatic or recurrent gastrointestinal stromal tumors
Journal of Medicinal Chemistry. 2023; 66(4): 2386-2395. https://doi.org/10.1021/acs.jmedchem.2c00851
DORA PSI -
Bührmann M, Kallepu S, Warmuth JD, Wiese JN, Ehrt C, Vatheuer H, et al.
FRAGTORY: pharmacophore-focused design, synthesis, and evaluation of an sp3-enriched fragment library
Journal of Medicinal Chemistry. 2023; 66(9): 6297-6314. https://doi.org/10.1021/acs.jmedchem.3c00187
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Chen X-R, Poudel L, Hong Z, Johnen P, Katti S, Tripathi A, et al.
Mechanisms by which small molecules of diverse chemotypes arrest Sec14 lipid transfer activity
Journal of Biological Chemistry. 2023; 299(2): 102861 (21 pp.). https://doi.org/10.1016/j.jbc.2022.102861
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Claff T, Schlegel JG, Voss JH, Vaaßen VJ, Weiße RH, Cheng RKY, et al.
Crystal structure of adenosine A2A receptor in complex with clinical candidate Etrumadenant reveals unprecedented antagonist interaction
Communications Chemistry. 2023; 6(1): 106 (10 pp.). https://doi.org/10.1038/s42004-023-00894-6
DORA PSI -
Dietl A, Wellach K, Mahadevan P, Mertes N, Winter SL, Kutsch T, et al.
Structures of an unusual 3-hydroxyacyl dehydratase (FabZ) from a ladderane-producing organism with an unexpected substrate preference
Journal of Biological Chemistry. 2023; 299(5): 104602 (15 pp.). https://doi.org/10.1016/j.jbc.2023.104602
DORA PSI -
Duan J, Hemschemeier A, Burr DJ, Stripp ST, Hofmann E, Happe T
Cyanide binding to [FeFe]-hydrogenase stabilizes the alternative configuration of the proton transfer pathway
Angewandte Chemie International Edition. 2023; 62(7): e202216903 (4 pp.). https://doi.org/10.1002/anie.202216903
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Fedir B, Yannick M, Marco M, Patrizia F, Catherine Z, Frédéric V, et al.
N‐terminal β‐strand in YAP is critical for stronger binding to scalloped relative to TEAD transcription factor
Protein Science. 2023; 32(1): e4545 (13 pp.). https://doi.org/10.1002/pro.4545
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Heim C, Spring A-K, Kirchgäßner S, Schwarzer D, Hartmann MD
Cereblon neo-substrate binding mimics the recognition of the cyclic imide degron
Biochemical and Biophysical Research Communications. 2023; 646: 30-35. https://doi.org/10.1016/j.bbrc.2023.01.051
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Kompa J, Bruins J, Glogger M, Wilhelm J, Frei MS, Tarnawski M, et al.
Exchangeable HaloTag ligands for super-resolution fluorescence microscopy
Journal of the American Chemical Society. 2023; 145(5): 3075-3083. https://doi.org/10.1021/jacs.2c11969
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Krasavin M, Adamchik M, Bubyrev A, Heim C, Maiwald S, Zhukovsky D, et al.
Synthesis of novel glutarimide ligands for the E3 ligase substrate receptor Cereblon (CRBN): Investigation of their binding mode and antiproliferative effects against myeloma cell lines
European Journal of Medicinal Chemistry. 2023; 246: 114990 (12 pp.). https://doi.org/10.1016/j.ejmech.2022.114990
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Krieger J, Sorrell FJ, Wegener AA, Leuthner B, Machrouhi-Porcher F, Hecht M, et al.
Systematic potency and property assessment of VHL ligands and implications on PROTAC design
ChemMedChem. 2023; 18(8): e202200615 (11 pp.). https://doi.org/10.1002/cmdc.202200615
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Martinelli P, Schaaf O, Mantoulidis A, Martin LJ, Fuchs JE, Bader G, et al.
Discovery of a chemical probe to study implications of BPTF bromodomain inhibition in cellular and in vivo experiments
ChemMedChem. 2023; 18(6): e202200686 (8 pp.). https://doi.org/10.1002/cmdc.202200686
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Mauxion F, Basquin J, Ozgur S, Rame M, Albrecht J, Schäfer I, et al.
The human CNOT1-CNOT10-CNOT11 complex forms a structural platform for protein-protein interactions
Cell Reports. 2023; 42(1): 111902 (18 pp.). https://doi.org/10.1016/j.celrep.2022.111902
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Mesrouze Y, Gubler H, Villard F, Boesch R, Ottl J, Kallen J, et al.
Biochemical and structural characterization of a peptidic inhibitor of the YAP:TEAD interaction that binds to the α-Helix Pocket on TEAD
ACS Chemical Biology. 2023; 18(3): 643-651. https://doi.org/10.1021/acschembio.2c00936
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Mhaindarkar VP, Rasche R, Kümmel D, Rudolph MG, Klostermeier D
Structure of reverse gyrase with a minimal latch that supports ATP-dependent positive supercoiling without specific interactions with the topoisomerase domain
Acta Crystallographica Section D: Structural Biology. 2023; 79(6): 498-507. https://doi.org/10.1107/S2059798323002565
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Miyagi H, Suzuki M, Yasunaga M, Asada H, Iwata S, Saito J-ichi
Structural insight into an anti-BRIL Fab as a G-protein-coupled receptor crystallization chaperone
Acta Crystallographica Section D: Structural Biology. 2023; 79(5): 435-441. https://doi.org/10.1107/S205979832300311X
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Nain-Perez A, Nilsson O, Lulla A, Håversen L, Brear P, Liljenberg S, et al.
Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators
European Journal of Medicinal Chemistry. 2023; 250: 115177 (18 pp.). https://doi.org/10.1016/j.ejmech.2023.115177
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Rutz S, Deneka D, Dittmann A, Sawicka M, Dutzler R
Structure of a volume-regulated heteromeric LRRC8A/C channel
Nature Structural and Molecular Biology. 2023; 30: 52-61. https://doi.org/10.1038/s41594-022-00899-0
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Schröder M, Leiendecker M, Grädler U, Braun J, Blum A, Wanior M, et al.
MSC-1186, a highly selective Pan-SRPK inhibitor based on an exceptionally decorated benzimidazole-pyrimidine core
Journal of Medicinal Chemistry. 2023; 66(1): 837-854. https://doi.org/10.1021/acs.jmedchem.2c01705
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Selim KA, Haffner M, Mantovani O, Albrecht R, Zhu H, Hagemann M, et al.
Carbon signaling protein SbtB possesses atypical redox-regulated apyrase activity to facilitate regulation of bicarbonate transporter SbtA
Proceedings of the National Academy of Sciences of the United States of America PNAS. 2023; 120(8): e2205882120 (11 pp.). https://doi.org/10.1073/pnas.2205882120
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Smith KML, Panepucci E, Kaminski JW, Aumonier S, Huang C-Y, Eris D, et al.
SDU - software for high-throughput automated data collection at the Swiss Light Source
Journal of Synchrotron Radiation. 2023; 30: 538-545. https://doi.org/10.1107/S1600577523002631
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Altegoer F, Quax TEF, Weiland P, Nußbaum P, Giammarinaro PI, Patro M, et al.
Structural insights into the mechanism of archaellar rotational switching
Nature Communications. 2022; 13(1): 2857 (12 pp.). https://doi.org/10.1038/s41467-022-30358-9
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Astashkin R, Kovalev K, Bukhdruker S, Vaganova S, Kuzmin A, Alekseev A, et al.
Structural insights into light-driven anion pumping in cyanobacteria
Nature Communications. 2022; 13(1): 6460 (13 pp.). https://doi.org/10.1038/s41467-022-34019-9
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Aziz I, Kaltwasser S, Kayastha K, Khera R, Vonck J, Ermler U
The molybdenum storage protein forms and deposits distinct polynuclear tungsten oxygen aggregates
Journal of Inorganic Biochemistry. 2022; 234: 111904 (9 pp.). https://doi.org/10.1016/j.jinorgbio.2022.111904
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Berneburg I, Rahlfs S, Becker K, Fritz-Wolf K
Crystal structure of Leishmania donovani glucose 6-phosphate dehydrogenase reveals a unique N-terminal domain
Communications Biology. 2022; 5(1): 1353 (14 pp.). https://doi.org/10.1038/s42003-022-04307-7
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Beroza P, Crawford JJ, Ganichkin O, Gendelev L, Harris SF, Klein R, et al.
Chemical space docking enables large-scale structure-based virtual screening to discover ROCK1 kinase inhibitors
Nature Communications. 2022; 13(1): 6447 (10 pp.). https://doi.org/10.1038/s41467-022-33981-8
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Botte M, Ni D, Schenck S, Zimmermann I, Chami M, Bocquet N, et al.
Cryo-EM structures of a LptDE transporter in complex with Pro-macrobodies offer insight into lipopolysaccharide translocation
Nature Communications. 2022; 13(1): 1826 (10 pp.). https://doi.org/10.1038/s41467-022-29459-2
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Bröker J, Waterson AG, Smethurst C, Kessler D, Böttcher J, Mayer M, et al.
Fragment optimization of reversible binding to the switch II pocket on KRAS leads to a potent, in vivo active KRASG12C inhibitor
Journal of Medicinal Chemistry. 2022; 65(21): 14614-14629. https://doi.org/10.1021/acs.jmedchem.2c01120
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Carvalho LAR, Ross B, Fehr L, Bolgi O, Wöhrle S, Lum KM, et al.
Chemoproteomics-enabled identification of 4-Oxo-β-lactams as inhibitors of dipeptidyl peptidases 8 and 9
Angewandte Chemie International Edition. 2022; 61(47): e202210498 (10 pp.). https://doi.org/10.1002/anie.202210498
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Chakrabarti KS, Olsson S, Pratihar S, Giller K, Overkamp K, Lee KO, et al.
A litmus test for classifying recognition mechanisms of transiently binding proteins
Nature Communications. 2022; 13(1): 3792 (11 pp.). https://doi.org/10.1038/s41467-022-31374-5
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Chrustowicz J, Sherpa D, Teyra J, Loke MS, Popowicz GM, Basquin J, et al.
Multifaceted N-degron recognition and ubiquitylation by GID/CTLH E3 ligases
Journal of Molecular Biology. 2022; 434(2): 167347 (22 pp.). https://doi.org/10.1016/j.jmb.2021.167347
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Cisar JS, Pietsch C, DeRatt LG, Jacoby E, Kazmi F, Keohane C, et al.
N-heterocyclic 3-pyridyl carboxamide inhibitors of DHODH for the treatment of acute myelogenous leukemia
Journal of Medicinal Chemistry. 2022; 65(16): 11241-11256. https://doi.org/10.1021/acs.jmedchem.2c00788
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Dahms SO, Schnapp G, Winter M, Büttner FH, Schlepütz M, Gnamm C, et al.
Dichlorophenylpyridine-based molecules inhibit furin through an induced-fit mechanism
ACS Chemical Biology. 2022; 17(4): 816-821. https://doi.org/10.1021/acschembio.2c00103
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Davies C, Dötsch L, Ciulla MG, Hennes E, Yoshida K, Gasper R, et al.
Identification of a novel pseudo‐natural product type IV IDO1 inhibitor chemotype
Angewandte Chemie International Edition. 2022; 61(40): e202209374 (12 pp.). https://doi.org/10.1002/anie.202209374
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Diaz E, Adhikary S, Tepper AWJW, Riley D, Ortiz-Meoz R, Krosky D, et al.
Structure of human spermine oxidase in complex with a highly selective allosteric inhibitor
Communications Biology. 2022; 5(1): 787 (14 pp.). https://doi.org/10.1038/s42003-022-03735-9
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Dillenberger M, Rahlfs S, Becker K, Fritz-Wolf K
Prominent role of cysteine residues C49 and C343 in regulating Plasmodium falciparum pyruvate kinase activity
Structure. 2022; 30(10): 1452-1461.e3. https://doi.org/10.1016/j.str.2022.08.001
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Fairhurst RA, Furet P, Imbach-Weese P, Stauffer F, Rueeger H, McCarthy C, et al.
Identification of NVP-CLR457 as an orally bioavailable Non-CNS-Penetrant pan-class IA phosphoinositol-3-kinase inhibitor
Journal of Medicinal Chemistry. 2022; 65(12): 8345-8379. https://doi.org/10.1021/acs.jmedchem.2c00267
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Frei MS, Tarnawski M, Roberti MJ, Koch B, Hiblot J, Johnsson K
Engineered HaloTag variants for fluorescence lifetime multiplexing
Nature Methods. 2022; 19(1): 65-70. https://doi.org/10.1038/s41592-021-01341-x
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Fritz-Wolf K, Bathke J, Rahlfs S, Becker K
Crystal structure of plasmoredoxin, a redox-active protein unique for malaria parasites
Current Research in Structural Biology. 2022; 4: 87-95. https://doi.org/10.1016/j.crstbi.2022.03.004
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Furet P, Bordas V, Le Douget M, Salem B, Mesrouze Y, Imbach-Weese P, et al.
The first class of small molecules potently disrupting the YAP-TEAD interaction by direct competition
ChemMedChem. 2022; 17(19): e202200303 (14 pp.). https://doi.org/10.1002/cmdc.202200303
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Gao L, Meiring JCM, Varady A, Ruider IE, Heise C, Wranik M, et al.
In vivo photocontrol of microtubule dynamics and integrity, migration and mitosis, by the potent GFP-imaging-compatible photoswitchable reagents SBTubA4P and SBTub2M
Journal of the American Chemical Society. 2022; 144(12): 5614-5628. https://doi.org/10.1021/jacs.2c01020
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Gehrtz P, Marom S, Bührmann M, Hardick J, Kleinbölting S, Shraga A, et al.
Optimization of covalent MKK7 inhibitors via crude nanomole-scale libraries
Journal of Medicinal Chemistry. 2022; 65(15): 10341-10356. https://doi.org/10.1021/acs.jmedchem.1c02206
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Goepfert A, Barske C, Lehmann S, Wirth E, Willemsen J, Gudjonsson JE, et al.
IL-17-induced dimerization of IL-17RA drives the formation of the IL-17 signalosome to potentiate signaling
Cell Reports. 2022; 41(3): 111489 (19 pp.). https://doi.org/10.1016/j.celrep.2022.111489
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Grabe T, Jeyakumar K, Niggenaber J, Schulz T, Koska S, Kleinbölting S, et al.
Addressing the osimertinib resistance mutation EGFR-L858R/C797S with reversible aminopyrimidines
ACS Medicinal Chemistry Letters. 2022; 14: 591-598. https://doi.org/10.1021/acsmedchemlett.2c00514
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Grethe C, Schmidt M, Kipka G-M, O’Dea R, Gallant K, Janning P, et al.
Structural basis for specific inhibition of the deubiquitinase UCHL1
Nature Communications. 2022; 13(1): 5950 (17 pp.). https://doi.org/10.1038/s41467-022-33559-4
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Heim C, Hartmann MD
High-resolution structures of the bound effectors avadomide (CC-122) and iberdomide (CC-220) highlight advantages and limitations of the MsCI4 soaking system
Acta Crystallographica Section D: Structural Biology. 2022; 78: 290-298. https://doi.org/10.1107/S2059798322000092
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Heim C, Spring AK, Kirchgäßner S, Schwarzer D, Hartmann MD
Identification and structural basis of C-terminal cyclic imides as natural degrons for cereblon
Biochemical and Biophysical Research Communications. 2022; 637: 66 (7 pp.)-72. https://doi.org/10.1016/j.bbrc.2022.11.001
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Heimsch KC, Gertzen CGW, Schuh AK, Nietzel T, Rahlfs S, Przyborski JM, et al.
Structure and function of redox-sensitive superfolder green fluorescent protein variant
Antioxidants and Redox Signaling. 2022; 37(1-3): 1-18. https://doi.org/10.1089/ars.2021.0234
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Hernández Lozada NJ, Hong B, Wood JC, Caputi L, Basquin J, Chuang L, et al.
Biocatalytic routes to stereo-divergent iridoids
Nature Communications. 2022; 13(1): 4718 (13 pp.). https://doi.org/10.1038/s41467-022-32414-w
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Huang Y, Sendzik M, Zhang J, Gao Z, Sun Y, Wang L, et al.
Discovery of the clinical candidate MAK683: an EED-directed, allosteric, and selective PRC2 inhibitor for the treatment of advanced malignancies
Journal of Medicinal Chemistry. 2022; 65(7): 5317-5333. https://doi.org/10.1021/acs.jmedchem.1c02148
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Huang C-Y, Aumonier S, Engilberge S, Eris D, Smith KML, Leonarski F, et al.
Probing ligand binding of endothiapepsin by 'temperature-resolved' macromolecular crystallography
Acta Crystallographica Section D: Structural Biology. 2022; 78: 964-974. https://doi.org/10.1107/S205979832200612X
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Huyton T, Jaiswal M, Taxer W, Fischer M, Görlich D
Crystal structures of FNIP/FGxxFN motif-containing leucine-rich repeat proteins
Scientific Reports. 2022; 12(1): 16430 (12 pp.). https://doi.org/10.1038/s41598-022-20758-8
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Iskhakova ZI, Zhuravleva DE, Heim C, Hartmann MD, Laykov AV, Forchhammer K, et al.
PotN represents a novel energy-state sensing PII subfamily, occurring in firmicutes
FEBS Journal. 2022; 289(17): 5305-5321. https://doi.org/10.1111/febs.16431
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Kemble AM, Hornsperger B, Ruf I, Richter H, Benz J, Kuhn B, et al.
A potent and selective inhibitor for the modulation of MAGL activity in the neurovasculature
PLoS One. 2022; 17(9): e0268590 (24 pp.). https://doi.org/10.1371/journal.pone.0268590
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Kofink C, Trainor N, Mair B, Wöhrle S, Wurm M, Mischerikow N, et al.
A selective and orally bioavailable VHL-recruiting PROTAC achieves SMARCA2 degradation in vivo
Nature Communications. 2022; 13(1): 5969 (15 pp.). https://doi.org/10.1038/s41467-022-33430-6
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Krasavin M, Bubyrev A, Kazantsev A, Heim C, Maiwald S, Zhukovsky D, et al.
Replacing the phthalimide core in thalidomide with benzotriazole
Journal of Enzyme Inhibition and Medicinal Chemistry. 2022; 37(1): 527-530. https://doi.org/10.1080/14756366.2021.2024525
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Kubacka D, Kozarski M, Baranowski MR, Wojcik R, Panecka‐Hofman J, Strzelecka D, et al.
Substrate‐based design of cytosolic nucleotidase IIIB inhibitors and structural insights into inhibition mechanism
Pharmaceuticals. 2022; 15(5): 554 (27 pp.). https://doi.org/10.3390/ph15050554
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Langley C, Tatsis E, Hong B, Nakamura Y, Paetz C, Stevenson CEM, et al.
Expansion of the catalytic repertoire of alcohol dehydrogenases in plant metabolism
Angewandte Chemie International Edition. 2022; 61(48): e202210934 (7 pp.). https://doi.org/10.1002/anie.202210934
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Langlois CR, Beier V, Karayel O, Chrustowicz J, Sherpa D, Mann M, et al.
A GID E3 ligase assembly ubiquitinates an Rsp5 E3 adaptor and regulates plasma membrane transporters
EMBO Reports. 2022; 23(6): e53835 (17 pp.). https://doi.org/10.15252/embr.202153835
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Lategahn J, Tumbrink HL, Schultz-Fademrecht C, Heimsoeth A, Werr L, Niggenaber J, et al.
Insight into targeting exon20 insertion mutations of the epidermal growth factor receptor with wild type-sparing inhibitors
Journal of Medicinal Chemistry. 2022; 65(9): 6643-6655. https://doi.org/10.1021/acs.jmedchem.1c02080
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Li D, Sloman DL, Achab A, Zhou H, McGowan MA, White C, et al.
Oxetane promise delivered: discovery of long-acting IDO1 inhibitors suitable for Q3W oral or parenteral dosing
Journal of Medicinal Chemistry. 2022; 65(8): 6001-6016. https://doi.org/10.1021/acs.jmedchem.1c01670
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Lorthiois E, Gerspacher M, Beyer KS, Vaupel A, Leblanc C, Stringer R, et al.
JDQ443, a structurally novel, pyrazole-based, covalent inhibitor of KRASG12C for the treatment of solid tumors
Journal of Medicinal Chemistry. 2022; 65(24): 16173-16203. https://doi.org/10.1021/acs.jmedchem.2c01438
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Luebben AV, Bender D, Becker S, Crowther LM, Erven I, Hofmann K, et al.
Cln5 represents a new type of cysteine-based S-depalmitoylase linked to neurodegeneration
Science Advances. 2022; 8(15): eabj8633 (10 pp.). https://doi.org/10.1126/sciadv.abj8633
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Mata G, Miles DH, Drew SL, Fournier J, Lawson KV, Mailyan AK, et al.
Design, synthesis, and structure-activity relationship optimization of pyrazolopyrimidine amide inhibitors of phosphoinositide 3-kinase γ (PI3Kγ)
Journal of Medicinal Chemistry. 2022; 65(2): 1418-1444. https://doi.org/10.1021/acs.jmedchem.1c01153
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Milder FJ, Jongeneelen M, Ritschel T, Bouchier P, Bisschop IJM, de Man M, et al.
Universal stabilization of the influenza hemagglutinin by structure-based redesign of the pH switch regions
Proceedings of the National Academy of Sciences of the United States of America PNAS. 2022; 119(6): e2115379119 (8 pp.). https://doi.org/10.1073/pnas.2115379119
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Moore KP, Schwaid AG, Tudor M, Park S, Beshore DC, Converso A, et al.
A phenotypic screen identifies potent DPP9 inhibitors capable of killing HIV-1 infected cells
ACS Chemical Biology. 2022; 17(9): 2595-2604. https://doi.org/10.1021/acschembio.2c00515
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Obst-Sander U, Ricci A, Kuhn B, Friess T, Koldewey P, Kuglstatter A, et al.
Discovery of novel allosteric EGFR L858R inhibitors for the treatment of non-small-cell lung cancer as a single agent or in combination with Osimertinib
Journal of Medicinal Chemistry. 2022; 65(19): 13052-13073. https://doi.org/10.1021/acs.jmedchem.2c00893
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Overbeck JH, Stelzig D, Fuchs AL, Wurm JP, Sprangers R
Observation of conformational changes that underlie the catalytic cycle of Xrn2
Nature Chemical Biology. 2022; 18: 1152-1160. https://doi.org/10.1038/s41589-022-01111-6
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Pedrini B, Finke AD, Marsh M, Luporini P, Vallesi A, Alimenti C
Crystal structure of the pheromone Er-13 from the ciliate Euplotes raikovi, with implications for a protein-protein association model in pheromone/receptor interactions
Journal of Structural Biology. 2022; 214(1): 107812 (10 pp.). https://doi.org/10.1016/j.jsb.2021.107812
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Rai A, Singh AK, Bleimling N, Posern G, Vetter IR, Goody RS
Rep15 interacts with several Rab GTPases and has a distinct fold for a Rab effector
Nature Communications. 2022; 13(1): 4262 (17 pp.). https://doi.org/10.1038/s41467-022-31831-1
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Rigamonti N, Veitonmäki N, Domke C, Barsin S, Jetzer S, Abdelmotaleb O, et al.
A multispecific anti-CD40 DARPin construct induces tumor-selective CD40 activation and tumor regression
Cancer Immunology Research. 2022; 10(5): 626-640. https://doi.org/10.1158/2326-6066.CIR-21-0553
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Romanov-Michailidis F, Hsiao C-C, Urner LM, Jerhaoui S, Surkyn M, Miller B, et al.
Discovery of an oral, beyond-rule-of-five Mcl-1 protein-protein interaction modulator with the potential of treating hematological malignancies
Journal of Medicinal Chemistry. 2022; 66(9): 6122-6148. https://doi.org/10.1021/acs.jmedchem.2c01953
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Smith CR, Kulyk S, Ahmad MUD, Arkhipova V, Christensen JG, Gunn RJ, et al.
Fragment optimization and elaboration strategies - the discovery of two lead series of PRMT5/MTA inhibitors from five fragment hits
RSC Medicinal Chemistry. 2022; 13(12): 1549-1564. https://doi.org/10.1039/d2md00163b
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Tosstorff A, Rudolph MG, Cole JC, Reutlinger M, Kramer C, Schaffhauser H, et al.
A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios
Journal of Computer-Aided Molecular Design. 2022; 36(10): 753-765. https://doi.org/10.1007/s10822-022-00478-x
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Vollheyde K, Kühnel K, Lambrecht F, Kawelke S, Herrfurth C, Feussner I
Crystal structure of the bifunctional wax synthase 1 from Acinetobacter baylyi suggests a conformational change upon substrate binding and formation of additional substrate binding sites
ACS Catalysis. 2022; 12(15): 9753-9765. https://doi.org/10.1021/acscatal.2c01712
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Vulpetti A, Lingel A, Dalvit C, Schiering N, Oberer L, Henry C, et al.
Efficient Screening of Target-Specific Selected Compounds in Mixtures by 19F NMR Binding Assay with Predicted 19F NMR Chemical Shifts
ChemMedChem. 2022; 17(13): e202200163 (9 pp.). https://doi.org/10.1002/cmdc.202200163
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