Publications

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Displaying 151 - 200 of 2301

2021

June 2021

MYC protein interactors in gene transcription and cancer.
Lourenco C, Resetca D, Redel C, Lin P, MacDonald AS, Ciaccio R, Kenney TMG, Wei Y, Andrews DW, Sunnerhagen M, Arrowsmith CH, Raught B, Penn LZ
Nat Rev Cancer . doi: 10.1038/s41568-021-00367-9
Publication date: June 29, 2021
PMID: 34188192
Genetic Variability of the SARS-CoV-2 Pocketome.
Yazdani S, De Maio N, Ding Y, Shahani V, Goldman N, Schapira M
J Proteome Res . doi: 10.1021/acs.jproteome.1c00206
Publication date: June 28, 2021
PMID: 34180678
Bispecific repurposed medicines targeting the viral and immunological arms of COVID-19.
Redhead MA, Owen CD, Brewitz L, Collette AH, Lukacik P, Strain-Damerell C, Robinson SW, Collins PM, Schäfer P, Swindells M, Radoux CJ, Hopkins IN, Fearon D, Douangamath A, von Delft F, Malla TR, Vangeel L, Vercruysse T, Thibaut J, Leyssen P, Nguyen TT, Hull M, Tumber A, Hallett DJ, Schofield CJ, Stuart DI, Hopkins AL, Walsh MA
Sci Rep 11(1):13208 . doi: 10.1038/s41598-021-92416-4
Publication date: June 24, 2021
PMID: 34168183
Development of LM98, a Small-Molecule TEAD Inhibitor Derived from Flufenamic Acid.
Gagnon A, Mélin L, Abdullayev S, Fnaiche A, Vu V, Gonzalez Suarez N, Zeng H, Szewczyk M, Li F, Sinisterra G, Allali-Hassani A, Chau I, Dong A, Woo S, Annabi B, Halabelian L, LaPlante S, Vedadi M, Barsyte-Lovejoy D, Santhakumar V
ChemMedChem . doi: 10.1002/cmdc.202100432
Publication date: June 23, 2021
PMID: 34164919
An automatic pipeline for the design of irreversible derivatives identifies a potent SARS-CoV-2 Mpro inhibitor.
Zaidman D, Gehrtz P, Filep M, Fearon D, Gabizon R, Douangamath A, Prilusky J, Duberstein S, Cohen G, Owen CD, Resnick E, Strain-Damerell C, Lukacik P, Barr H, Walsh MA, von Delft F, London N
Cell Chem Biol . doi: 10.1016/j.chembiol.2021.05.018
Publication date: June 22, 2021
PMID: 34174194
Discovery of the SMYD3 Inhibitor BAY-6035 Using Thermal Shift Assay (TSA)-Based High-Throughput Screening.
Gradl S, Steuber H, Weiske J, Szewczyk MM, Schmees N, Siegel S, Stoeckigt D, Christ CD, Li F, Organ S, Abbey M, Kennedy S, Chau I, Trush V, Barsyte-Lovejoy D, Brown PJ, Vedadi M, Arrowsmith C, Husemann M, Badock V, Bauser M, Haegebarth A, Hartung IV, Stresemann C
SLAS Discov 24725552211019409 . doi: 10.1177/24725552211019409
Publication date: June 21, 2021
PMID: 34154424
The Structure-Based Design of SARS-CoV-2 nsp14 Methyltransferase Ligands Yields Nanomolar Inhibitors.
Otava T, Šála M, Li F, Fanfrlík J, Devkota K, Perveen S, Chau I, Pakarian P, Hobza P, Vedadi M, Boura E, Nencka R
ACS Infect Dis . doi: 10.1021/acsinfecdis.1c00131
Publication date: June 21, 2021
PMID: 34152728
Rapid and accurate agglutination-based testing for SARS-CoV-2 antibodies.
Esmail S, Knauer MJ, Abdoh H, Voss C, Chin-Yee B, Stogios P, Seitova A, Hutchinson A, Yusifov F, Skarina T, Evdokimova E, Ackloo S, Lowes L, Hedley BD, Bhayana V, Chin-Yee I, Li SS
Cell Rep Methods 1(2):100011 . doi: 10.1016/j.crmeth.2021.100011
Publication date: June 21, 2021
PMID: 34235498
The structural basis of fatty acid elongation by the ELOVL elongases.
Nie L, Pascoa TC, Pike ACW, Bushell SR, Quigley A, Ruda GF, Chu A, Cole V, Speedman D, Moreira T, Shrestha L, Mukhopadhyay SMM, Burgess-Brown NA, Love JD, Brennan PE, Carpenter EP
Nat Struct Mol Biol 28(6):512-520 . doi: 10.1038/s41594-021-00605-6
Publication date: June 13, 2021
PMID: 34117479
Propranolol Activates the Orphan Nuclear Receptor TLX to Counteract Proliferation and Migration of Glioblastoma Cells.
Faudone G, Bischoff-Kont I, Rachor L, Willems S, Zhubi R, Kaiser A, Chaikuad A, Knapp S, Fürst R, Heering J, Merk D
J Med Chem . doi: 10.1021/acs.jmedchem.1c00733
Publication date: June 11, 2021
PMID: 34115934
Remodelin Is a Cryptic Assay Interference Chemotype That Does Not Inhibit NAT10-Dependent Cytidine Acetylation.
Shrimp JH, Jing Y, Gamage ST, Nelson KM, Han J, Bryson KM, Montgomery DC, Thomas JM, Nance KD, Sharma S, Fox SD, Andressen T, Sinclair WR, Wu H, Allali-Hassani A, Senisterra G, Vedadi M, Lafontaine D, Dahlin JL, Marmorstein R, Walters MA, Meier JL
ACS Med Chem Lett 12(6):887-892 . doi: 10.1021/acsmedchemlett.0c00193
Publication date: June 10, 2021
PMID: 34141066
Conformation and dynamics of the kinase domain drive subcellular location and activation of LRRK2.
Schmidt SH, Weng JH, Aoto PC, Boassa D, Mathea S, Silletti S, Hu J, Wallbott M, Komives EA, Knapp S, Herberg FW, Taylor SS
Proc Natl Acad Sci U S A 118(23): . doi: 10.1073/pnas.2100844118
Publication date: June 8, 2021
PMID: 34088839
Human MettL3-MettL14 RNA adenine methyltransferase complex is active on double-stranded DNA containing lesions.
Yu D, Horton JR, Yang J, Hajian T, Vedadi M, Sagum CA, Bedford MT, Blumenthal RM, Zhang X, Cheng X
Nucleic Acids Res . doi: 10.1093/nar/gkab460
Publication date: June 4, 2021
PMID: 34086966
Structure-Based Design of Selective Salt-Inducible Kinase Inhibitors.
Tesch R, Rak M, Raab M, Berger LM, Kronenberger T, Joerger AC, Berger BT, Abdi I, Hanke T, Poso A, Strebhardt K, Sanhaji M, Knapp S
J Med Chem . doi: 10.1021/acs.jmedchem.0c02144
Publication date: June 4, 2021
PMID: 34086472
Crowdsourced mapping of unexplored target space of kinase inhibitors.
Cichońska A, Ravikumar B, Allaway RJ, Wan F, Park S, Isayev O, Li S, Mason M, Lamb A, Tanoli Z, Jeon M, Kim S, Popova M, Capuzzi S, Zeng J, Dang K, Koytiger G, Kang J, Wells CI, Willson TM, Oprea TI, Schlessinger A, Drewry DH, Stolovitzky G, Wennerberg K, Guinney J, Aittokallio T
Nat Commun 12(1):3307 . doi: 10.1038/s41467-021-23165-1
Publication date: June 3, 2021
PMID: 34083538
Controlling the Covalent Reactivity of a Kinase Inhibitor with Light.
Reynders M, Chaikuad A, Berger BT, Bauer K, Koch P, Laufer S, Knapp S, Trauner D
Angew Chem Int Ed Engl . doi: 10.1002/anie.202103767
Publication date: June 3, 2021
PMID: 34081840
Structure-Guided Development of Small-Molecule PRC2 Inhibitors Targeting EZH2-EED Interaction.
Du D, Xu D, Zhu L, Stazi G, Zwergel C, Liu Y, Luo Z, Li Y, Zhang Y, Zhu K, Ding Y, Liu J, Fan S, Zhao K, Zhang N, Kong X, Jiang H, Chen K, Zhao K, Valente S, Min J, Duan W, Luo C
J Med Chem . doi: 10.1021/acs.jmedchem.0c02261
Publication date: June 2, 2021
PMID: 34077206
Synthetic Opportunities and Challenges for Macrocyclic Kinase Inhibitors.
Amrhein JA, Knapp S, Hanke T
J Med Chem . doi: 10.1021/acs.jmedchem.1c00217
Publication date: June 2, 2021
PMID: 34076436

May 2021

Achieving Efficient Fragment Screening at XChem Facility at Diamond Light Source.
Douangamath A, Powell A, Fearon D, Collins PM, Talon R, Krojer T, Skyner R, Brandao-Neto J, Dunnett L, Dias A, Aimon A, Pearce NM, Wild C, Gorrie-Stone T, von Delft F
J Vis Exp . doi: 10.3791/62414
Publication date: May 29, 2021
PMID: 34125095
Large-Scale Recombinant Production of the SARS-CoV-2 Proteome for High-Throughput and Structural Biology Applications.
Altincekic N, Korn SM, Qureshi NS, Dujardin M, Ninot-Pedrosa M, Abele R, Abi Saad MJ, Alfano C, Almeida FCL, Alshamleh I, de Amorim GC, Anderson TK, Anobom CD, Anorma C, Bains JK, Bax A, Blackledge M, Blechar J, Böckmann A, Brigandat L, Bula A, Bütikofer M, Camacho-Zarco AR, Carlomagno T, Caruso IP, Ceylan B, Chaikuad A, Chu F, Cole L, Crosby MG, de Jesus V, Dhamotharan K, Felli IC, Ferner J, Fleischmann Y, Fogeron ML, Fourkiotis NK, Fuks C, Fürtig B, Gallo A, Gande SL, Gerez JA, Ghosh D, Gomes-Neto F, Gorbatyuk O, Guseva S, Hacker C, Häfner S, Hao B, Hargittay B, Henzler-Wildman K, Hoch JC, Hohmann KF, Hutchison MT, Jaudzems K, Jović K, Kaderli J, Kalniņš G, Kaņepe I, Kirchdoerfer RN, Kirkpatrick J, Knapp S, Krishnathas R, Kutz F, Zur Lage S, Lambertz R, Lang A, Laurents D, Lecoq L, Linhard V, Löhr F, Malki A, Bessa LM, Martin RW, Matzel T, Maurin D, McNutt SW, Mebus-Antunes NC, Meier BH, Meiser N, Mompeán M, Monaca E, Montserret R, Mariño Perez L, Moser C, Muhle-Goll C, Neves-Martins TC, Ni X, Norton-Baker B, Pierattelli R, Pontoriero L, Pustovalova Y, Ohlenschläger O, Orts J, Da Poian AT, Pyper DJ, Richter C, Riek R, Rienstra CM, Robertson A, Pinheiro AS, Sabbatella R, Salvi N, Saxena K, Schulte L, Schiavina M, Schwalbe H, Silber M, Almeida MDS, Sprague-Piercy MA, Spyroulias GA, Sreeramulu S, Tants JN, Tārs K, Torres F, Töws S, Treviño MÁ, Trucks S, Tsika AC, Varga K, Wang Y, Weber ME, Weigand JE, Wiedemann C, Wirmer-Bartoschek J, Wirtz Martin MA, Zehnder J, Hengesbach M, Schlundt A
Front Mol Biosci 8:653148 . doi: 10.3389/fmolb.2021.653148
Publication date: May 28, 2021
PMID: 34041264
C81-evoked inhibition of the TNFR1-NFκB pathway during inflammatory processes for stabilization of the impaired vascular endothelial barrier for leukocytes.
Krishnathas GM, Strödke B, Mittmann L, Zech T, Berger LM, Reichel CA, Rösser S, Schmid T, Knapp S, Müller S, Bracher F, Fürst R, Bischoff-Kont I
FASEB J 35(6):e21656 . doi: 10.1096/fj.202100037R
Publication date: May 28, 2021
PMID: 34042211
BRD4 methylation by the methyltransferase SETD6 regulates selective transcription to control mRNA translation.
Vershinin Z, Feldman M, Werner T, Weil LE, Kublanovsky M, Abaev-Schneiderman E, Sklarz M, Lam EYN, Alasad K, Picaud S, Rotblat B, McAdam RA, Chalifa-Caspi V, Bantscheff M, Chapman T, Lewis HD, Filippakopoulos P, Dawson MA, Grandi P, Prinjha RK, Levy D
Sci Adv 7(22): . doi: 10.1126/sciadv.abf5374
Publication date: May 28, 2021
PMID: 34039605
Exploring protein hotspots by optimized fragment pharmacophores.
Bajusz D, Wade WS, Satała G, Bojarski AJ, Ilaš J, Ebner J, Grebien F, Papp H, Jakab F, Douangamath A, Fearon D, von Delft F, Schuller M, Ahel I, Wakefield A, Vajda S, Gerencsér J, Pallai P, Keserű GM
Nat Commun 12(1):3201 . doi: 10.1038/s41467-021-23443-y
Publication date: May 27, 2021
PMID: 34045440
Allosteric Antagonist Modulation of TRPV2 by Piperlongumine Impairs Glioblastoma Progression.
Conde J, Pumroy RA, Baker C, Rodrigues T, Guerreiro A, Sousa BB, Marques MC, de Almeida BP, Lee S, Leites EP, Picard D, Samanta A, Vaz SH, Sieglitz F, Langini M, Remke M, Roque R, Weiss T, Weller M, Liu Y, Han S, Corzana F, Morais VA, Faria CC, Carvalho T, Filippakopoulos P, Snijder B, Barbosa-Morais NL, Moiseenkova-Bell VY, Bernardes GJL
ACS Cent Sci 7(5):868-881 . doi: 10.1021/acscentsci.1c00070
Publication date: May 26, 2021
PMID: 34079902
Phospho-regulation, nucleotide binding and ion access control in potassium-chloride cotransporters.
Chi G, Ebenhoch R, Man H, Tang H, Tremblay LE, Reggiano G, Qiu X, Bohstedt T, Liko I, Almeida FG, Garneau AP, Wang D, McKinley G, Moreau CP, Bountra KD, Abrusci P, Mukhopadhyay SMM, Fernandez-Cid A, Slimani S, Lavoie JL, Burgess-Brown NA, Tehan B, DiMaio F, Jazayeri A, Isenring P, Robinson CV, Dürr KL
EMBO J e107294 . doi: 10.15252/embj.2020107294
Publication date: May 25, 2021
PMID: 34031912
Identifying and Validating MYC:Protein Interactors in Pursuit of Novel Anti-MYC Therapies.
Resetca D, MacDonald AS, Kenney TMG, Wei Y, Arrowsmith CH, Raught B, Penn LZ
Methods Mol Biol 2318:45-67 . doi: 10.1007/978-1-0716-1476-1_4
Publication date: May 22, 2021
PMID: 34019286
Editorial: Structural Studies of Protein Complexes in Signaling Pathways.
Prischi F, Filippakopoulos P
Front Mol Biosci 8:641932 . doi: 10.3389/fmolb.2021.641932
Publication date: May 18, 2021
PMID: 33996897
Design, Synthesis, and Evaluation of WD-Repeat-Containing Protein 5 (WDR5) Degraders.
Dölle A, Adhikari B, Krämer A, Weckesser J, Berner N, Berger LM, Diebold M, Szewczyk MM, Barsyte-Lovejoy D, Arrowsmith CH, Gebel J, Löhr F, Dötsch V, Eilers M, Heinzlmeir S, Kuster B, Sotriffer C, Wolf E, Knapp S
J Med Chem . doi: 10.1021/acs.jmedchem.1c00146
Publication date: May 13, 2021
PMID: 33980013
Endogenous vitamin E metabolites mediate allosteric PPARγ activation with unprecedented co-regulatory interactions.
Willems S, Gellrich L, Chaikuad A, Kluge S, Werz O, Heering J, Knapp S, Lorkowski S, Schubert-Zsilavecz M, Merk D
Cell Chem Biol . doi: 10.1016/j.chembiol.2021.04.019
Publication date: May 12, 2021
PMID: 33989565
Exploiting vulnerabilities of SWI/SNF chromatin remodelling complexes for cancer therapy.
Wanior M, Krämer A, Knapp S, Joerger AC
Oncogene . doi: 10.1038/s41388-021-01781-x
Publication date: May 3, 2021
PMID: 33941852
Reprogramming Transcription Factors Oct4 and Sox2 Induce a BRD-Dependent Immunosuppressive Transcriptome in GBM-Propagating Cells.
Ma T, Hu C, Lal B, Zhou W, Ma Y, Ying M, Prinos P, Quiñones-Hinojosa A, Lim M, Laterra J, Li Y
Cancer Res 81(9):2457-2469 . doi: 10.1158/0008-5472.CAN-20-2489
Publication date: May 1, 2021
PMID: 33574085

April 2021

Hepatitis B virus resistance to tenofovir: fact or fiction? A systematic literature review and structural analysis of drug resistance mechanisms.
Mokaya J, McNaughton AL, Bester PA, Goedhals D, Barnes E, Marsden BD, Matthews PC
Wellcome Open Res 5:151 . doi: 10.12688/wellcomeopenres.15992.1
Publication date: April 20, 2021
PMID: 33869791
A High-Throughput Radioactivity-Based Assay for Screening SARS-CoV-2 nsp10-nsp16 Complex.
Khalili Yazdi A, Li F, Devkota K, Perveen S, Ghiabi P, Hajian T, Bolotokova A, Vedadi M
SLAS Discov 24725552211008863 . doi: 10.1177/24725552211008863
Publication date: April 19, 2021
PMID: 33874769
Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain.
Ni X, Schröder M, Olieric V, Sharpe ME, Hernandez-Olmos V, Proschak E, Merk D, Knapp S, Chaikuad A
ACS Med Chem Lett 12(4):603-609 . doi: 10.1021/acsmedchemlett.0c00684
Publication date: April 8, 2021
PMID: 33850605
Structures of chromatin modulators in complex with nucleosome.
Min J, Liu K
Curr Opin Chem Biol 63:105-114 . doi: 10.1016/j.cbpa.2021.02.018
Publication date: April 3, 2021
PMID: 33823458
Oxaprozin Analogues as Selective RXR Agonists with Superior Properties and Pharmacokinetics.
Schierle S, Chaikuad A, Lillich FF, Ni X, Woltersdorf S, Schallmayer E, Renelt B, Ronchetti R, Knapp S, Proschak E, Merk D
J Med Chem . doi: 10.1021/acs.jmedchem.1c00235
Publication date: April 1, 2021
PMID: 33793232

March 2021

Application of a small molecule inhibitor screen approach to identify CXCR4 downstream signaling pathways that promote a mesenchymal and fulvestrant-resistant phenotype in breast cancer cells.
Matossian MD, Elliott S, Rhodes LV, Martin EC, Hoang VT, Burks HE, Zuercher WJ, Drewry DH, Collins-Burow BM, Burow ME
Oncol Lett 21(5):380 . doi: 10.3892/ol.2021.12641
Publication date: March 30, 2021
PMID: 33777204
Genotoxicity and Epigenotoxicity of Carbazole-Derived Molecules on MCF-7 Breast Cancer Cells.
Luparello C, Cruciata I, Joerger AC, Ocasio CA, Jones R, Tareque RK, Bagley MC, Spencer J, Walker M, Austin C, Ferrara T, D Oca P, Bellina R, Branni R, Caradonna F
Int J Mol Sci 22(7): . doi: 10.3390/ijms22073410
Publication date: March 26, 2021
PMID: 33810274
Structural basis for RNA 3'-end recognition by the PIWIL2 PAZ domain.
Li Q, Dong A, Zhu Z, Zhang J, Li Y, Xu C
Biochem Biophys Res Commun 553:187-190 . doi: 10.1016/j.bbrc.2021.03.080
Publication date: March 25, 2021
PMID: 33774220
The Promise and Peril of Chemical Probe Negative Controls.
Lee J, Schapira M
ACS Chem Biol . doi: 10.1021/acschembio.1c00036
Publication date: March 21, 2021
PMID: 33745272
Targeting Never-In-Mitosis-A Related Kinase 5 in Cancer: A Review.
Matossian MD, Wells CI, Zuercher WJ, Collins-Burow BM, Drewry DH, Burow ME
Curr Med Chem . doi: 10.2174/0929867328666210322101749
Publication date: March 21, 2021
PMID: 33749548
Structure and Inhibitor Binding Characterization of Oncogenic MLLT1 Mutants.
Ni X, Londregan AT, Owen DR, Knapp S, Chaikuad A
ACS Chem Biol . doi: 10.1021/acschembio.0c00960
Publication date: March 21, 2021
PMID: 33749253
Protein arginine methylation: from enigmatic functions to therapeutic targeting.
Wu Q, Schapira M, Arrowsmith CH, Barsyte-Lovejoy D
Nat Rev Drug Discov . doi: 10.1038/s41573-021-00159-8
Publication date: March 19, 2021
PMID: 33742187
Structure and activation mechanism of the human liver-type glutaminase GLS2.
Ferreira IM, Edwin N Quesñay J, Bastos AC, Rodrigues CT, Vollmar M, Krojer T, Strain-Damerell C, Burgess-Brown NA, von Delft F, Yue WW, Dias SM, Ambrosio AL
Biochimie . doi: 10.1016/j.biochi.2021.03.009
Publication date: March 18, 2021
PMID: 33746066
Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia.
Mackinnon SR, Krojer T, Foster WR, Diaz-Saez L, Tang M, Huber KVM, von Delft F, Lai K, Brennan PE, Arruda Bezerra G, Yue WW
ACS Chem Biol . doi: 10.1021/acschembio.0c00498
Publication date: March 16, 2021
PMID: 33724769
Dissecting the Role of BET Bromodomain Proteins BRD2 and BRD4 in Human NK Cell Function.
Cribbs AP, Filippakopoulos P, Philpott M, Wells G, Penn H, Oerum H, Valge-Archer V, Feldmann M, Oppermann U
Front Immunol 12:626255 . doi: 10.3389/fimmu.2021.626255
Publication date: March 16, 2021
PMID: 33717143
Characterization of a natural variant of human NDP52 and its functional consequences on mitophagy.
Di Rita A, Angelini DF, Maiorino T, Caputo V, Cascella R, Kumar M, Tiberti M, Lambrughi M, Wesch N, Löhr F, Dötsch V, Carinci M, D'Acunzo P, Chiurchiù V, Papaleo E, Rogov VV, Giardina E, Battistini L, Strappazzon F
Cell Death Differ . doi: 10.1038/s41418-021-00766-3
Publication date: March 15, 2021
PMID: 33723372
7-(2-Anilinopyrimidin-4-yl)-1-benzazepin-2-ones Designed by a Cut and Glue Strategy Are Dual Aurora A/VEGF-R Kinase Inhibitors.
Karatas M, Chaikuad A, Berger B, Kubbutat MHG, Totzke F, Knapp S, Kunick C
Molecules 26(6): . doi: 10.3390/molecules26061611
Publication date: March 14, 2021
PMID: 33799460
Reply to: Binding site for MDL-801 on SIRT6.
Huang Z, Zhao J, Deng W, Chen Y, Shang J, Song K, Zhang L, Wang C, Lu S, Yang X, He B, Min J, Hu H, Tan M, Xu J, Zhang Q, Zhong J, Sun X, Mao Z, Lin H, Xiao M, Chin YE, Jiang H, Shen H, Xu Y, Chen G, Zhang J
Nat Chem Biol . doi: 10.1038/s41589-021-00750-5
Publication date: March 1, 2021
PMID: 33649600
Affinity-matured HLA class II dimers for robust staining of antigen-specific CD4+ T cells.
Sugata K, Matsunaga Y, Yamashita Y, Nakatsugawa M, Guo T, Halabelian L, Ohashi Y, Saso K, Rahman MA, Anczurowski M, Wang CH, Murata K, Saijo H, Kagoya Y, Ly D, Burt BD, Butler MO, Mak TW, Hirano N
Nat Biotechnol . doi: 10.1038/s41587-021-00836-4
Publication date: March 1, 2021
PMID: 33649568

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