Publications

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Displaying 51 - 100 of 2239

2021

November 2021

Mutation in Abl kinase with altered drug-binding kinetics indicates a novel mechanism of imatinib resistance.
Lyczek A, Berger BT, Rangwala AM, Paung Y, Tom J, Philipose H, Guo J, Albanese SK, Robers MB, Knapp S, Chodera JD, Seeliger MA
Proc Natl Acad Sci U S A 118(46): . doi: 10.1073/pnas.2111451118
Publication date: November 16, 2021
PMID: 34750265
A chemical probe targeting the PWWP domain alters NSD2 nucleolar localization.
Dilworth D, Hanley RP, Ferreira de Freitas R, Allali-Hassani A, Zhou M, Mehta N, Marunde MR, Ackloo S, Carvalho Machado RA, Khalili Yazdi A, Owens DDG, Vu V, Nie DY, Alqazzaz M, Marcon E, Li F, Chau I, Bolotokova A, Qin S, Lei M, Liu Y, Szewczyk MM, Dong A, Kazemzadeh S, Abramyan T, Popova IK, Hall NW, Meiners MJ, Cheek MA, Gibson E, Kireev D, Greenblatt JF, Keogh MC, Min J, Brown PJ, Vedadi M, Arrowsmith CH, Barsyte-Lovejoy D, James LI, Schapira M
Nat Chem Biol . doi: 10.1038/s41589-021-00898-0
Publication date: November 15, 2021
PMID: 34782742

October 2021

Selectivity aspects of activity-based (chemical) probes.
Heinzlmeir S, Müller S
Drug Discov Today . doi: 10.1016/j.drudis.2021.10.021
Publication date: October 30, 2021
PMID: 34728376
The human pseudouridine synthase PUS7 recognizes RNA with an extended multi-domain binding surface.
Guegueniat J, Halabelian L, Zeng H, Dong A, Li Y, Wu H, Arrowsmith CH, Kothe U
Nucleic Acids Res . doi: 10.1093/nar/gkab934
Publication date: October 28, 2021
PMID: 34718722
Structural basis of the TAM domain of BAZ2A in binding to DNA or RNA independent of methylation status.
Chen S, Zhou M, Dong A, Loppnau P, Wang M, Min J, Liu K
J Biol Chem 101351 . doi: 10.1016/j.jbc.2021.101351
Publication date: October 26, 2021
PMID: 34715126
Design of a Two-in-One Mutant-Selective Epidermal Growth Factor Receptor Inhibitor That Spans the Orthosteric and Allosteric Sites.
Wittlinger F, Heppner DE, To C, Günther M, Shin BH, Rana JK, Schmoker AM, Beyett TS, Berger LM, Berger BT, Bauer N, Vasta JD, Corona CR, Robers MB, Knapp S, Jänne PA, Eck MJ, Laufer SA
J Med Chem . doi: 10.1021/acs.jmedchem.1c00848
Publication date: October 20, 2021
PMID: 34668706
Chemical Genetics Screen Identifies COPB2 Tool Compounds That Alters ER Stress Response and Induces RTK Dysregulation in Lung Cancer Cells.
Saraon P, Snider J, Schormann W, Rai A, Radulovich N, Sánchez-Osuna M, Coulombe-Huntington J, Huard C, Mohammed M, Lima-Fernandes E, Thériault B, Halabelian L, Chan M, Joshi D, Drecun L, Yao Z, Pathmanathan S, Wong V, Lyakisheva A, Aboualizadeh F, Niu L, Li F, Kiyota T, Subramanian R, Joseph B, Aman A, Prakesch M, Isaac M, Mamai A, Poda G, Vedadi M, Marcellus R, Uehling D, Leighl N, Sacher A, Samaržija M, Jakopović M, Arrowsmith C, Tyers M, Tsao MS, Andrews D, Al-Awar R, Stagljar I
J Mol Biol 433(23):167294 . doi: 10.1016/j.jmb.2021.167294
Publication date: October 16, 2021
PMID: 34662547
The structure of nontypeable Haemophilus influenzae SapA in a closed conformation reveals a constricted ligand-binding cavity and a novel RNA binding motif.
Lukacik P, Owen CD, Harris G, Bolla JR, Picaud S, Alibay I, Nettleship JE, Bird LE, Owens RJ, Biggin PC, Filippakopoulos P, Robinson CV, Walsh MA
PLoS One 16(10):e0256070 . doi: 10.1371/journal.pone.0256070
Publication date: October 16, 2021
PMID: 34653190
Structure-Activity Relationship of USP5 Inhibitors.
Mann MK, Zepeda-Velázquez CA, González-Álvarez H, Dong A, Kiyota T, Aman AM, Loppnau P, Li Y, Wilson B, Arrowsmith CH, Al-Awar R, Harding RJ, Schapira M
J Med Chem . doi: 10.1021/acs.jmedchem.1c00889
Publication date: October 14, 2021
PMID: 34648286
Discovery of a Potent and Highly Isoform-Selective Inhibitor of the Neglected Ribosomal Protein S6 Kinase Beta 2 (S6K2).
Gerstenecker S, Haarer L, Schröder M, Kudolo M, Schwalm MP, Wydra V, Serafim RAM, Chaikuad A, Knapp S, Laufer S, Gehringer M
Cancers (Basel) 13(20): . doi: 10.3390/cancers13205133
Publication date: October 13, 2021
PMID: 34680283

September 2021

Synthesis and Evaluation of Novel 1,2,6-Thiadiazinone Kinase Inhibitors as Potent Inhibitors of Solid Tumors.
Kalogirou AS, East MP, Laitinen T, Torrice CD, Maffuid KA, Drewry DH, Koutentis PA, Johnson GL, Crona DJ, Asquith CRM
Molecules 26(19): . doi: 10.3390/molecules26195911
Publication date: September 29, 2021
PMID: 34641454
Design and Development of a Chemical Probe for Pseudokinase Ca2+/calmodulin-Dependent Ser/Thr Kinase.
Russ N, Schröder M, Berger BT, Mandel S, Aydogan Y, Mauer S, Pohl C, Drewry DH, Chaikuad A, Müller S, Knapp S
J Med Chem . doi: 10.1021/acs.jmedchem.1c00845
Publication date: September 20, 2021
PMID: 34543009
Characterizing the role of the dark kinome in neurodegenerative disease - A mini review.
Axtman AD
Biochim Biophys Acta Gen Subj 130014 . doi: 10.1016/j.bbagen.2021.130014
Publication date: September 18, 2021
PMID: 34547390
Assessing reversible and irreversible binding effects of kinase covalent inhibitors through ADP-Glo assays.
Schröder M, Chaikuad A
STAR Protoc 2(3):100717 . doi: 10.1016/j.xpro.2021.100717
Publication date: September 17, 2021
PMID: 34401783
Novel quaternary structures of the human prion protein globular domain.
Bortot LO, Rangel VL, Pavlovici FA, El Omari K, Wagner A, Brandao-Neto J, Talon R, von Delft F, Reidenbach AG, Vallabh SM, Minikel EV, Schreiber S, Nonato MC
Biochimie 191:118-125 . doi: 10.1016/j.biochi.2021.09.005
Publication date: September 10, 2021
PMID: 34517052
Development of a Selective Dual Discoidin Domain Receptor (DDR)/p38 Kinase Chemical Probe.
Röhm S, Berger BT, Schröder M, Chatterjee D, Mathea S, Joerger AC, Pinkas DM, Bufton JC, Tjaden A, Kovooru L, Kudolo M, Pohl C, Bullock AN, Müller S, Laufer S, Knapp S
J Med Chem . doi: 10.1021/acs.jmedchem.1c00868
Publication date: September 10, 2021
PMID: 34506142

August 2021

Discovery of a Potent Dual SLK/STK10 Inhibitor Based on a Maleimide Scaffold.
Serafim RAM, Sorrell FJ, Berger BT, Collins RJ, Vasconcelos SNS, Massirer KB, Knapp S, Bennett J, Fedorov O, Patel H, Zuercher WJ, Elkins JM
J Med Chem . doi: 10.1021/acs.jmedchem.0c01579
Publication date: August 31, 2021
PMID: 34463505
A NSD3-targeted PROTAC suppresses NSD3 and cMyc oncogenic nodes in cancer cells.
Xu C, Meng F, Park KS, Storey AJ, Gong W, Tsai YH, Gibson E, Byrum SD, Li D, Edmondson RD, Mackintosh SG, Vedadi M, Cai L, Tackett AJ, Kaniskan HÜ, Jin J, Wang GG
Cell Chem Biol . doi: 10.1016/j.chembiol.2021.08.004
Publication date: August 30, 2021
PMID: 34469831
Non-canonical role of Hippo tumor suppressor serine/threonine kinase 3 STK3 in prostate cancer.
Schirmer AU, Driver LM, Zhao MT, Wells CI, Pickett JE, O'Bryne SN, Eduful BJ, Yang X, Howard L, You S, Devi GR, DiGiovanni J, Freedland SJ, Chi JT, Drewry DH, Macias E
Mol Ther . doi: 10.1016/j.ymthe.2021.08.029
Publication date: August 24, 2021
PMID: 34450249
Structural and functional characterization of ubiquitin variant inhibitors for the JAMM-family deubiquitinases STAMBP and STAMBPL1.
Guo Y, Liu Q, Mallette E, Caba C, Hou F, Fux J, LaPlante G, Dong A, Zhang Q, Zheng H, Tong Y, Zhang W
J Biol Chem 101107 . doi: 10.1016/j.jbc.2021.101107
Publication date: August 20, 2021
PMID: 34425109
Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Newman JA, Douangamath A, Yadzani S, Yosaatmadja Y, Aimon A, Brandão-Neto J, Dunnett L, Gorrie-Stone T, Skyner R, Fearon D, Schapira M, von Delft F, Gileadi O
Nat Commun 12(1):4848 . doi: 10.1038/s41467-021-25166-6
Publication date: August 11, 2021
PMID: 34381037
Quantitative Methods to Study Protein Arginine Methyltransferase 1-9 Activity in Cells.
Szewczyk MM, Vu V, Barsyte-Lovejoy D
J Vis Exp . doi: 10.3791/62418
Publication date: August 7, 2021
PMID: 34424246
Trends in kinase drug discovery: targets, indications and inhibitor design.
Attwood MM, Fabbro D, Sokolov AV, Knapp S, Schiöth HB
Nat Rev Drug Discov . doi: 10.1038/s41573-021-00252-y
Publication date: August 5, 2021
PMID: 34354255
Discovery and Characterization of Selective and Ligand-Efficient DYRK Inhibitors.
Henderson SH, Sorrell F, Bennett J, Fedorov O, Hanley MT, Godoi PH, Ruela de Sousa R, Robinson S, Ashall-Kelly A, Hopkins Navratilova I, Walter DS, Elkins JM, Ward SE
J Med Chem . doi: 10.1021/acs.jmedchem.1c01115
Publication date: August 3, 2021
PMID: 34342227
Identification of Pyrimidine-Based Lead Compounds for Understudied Kinases Implicated in Driving Neurodegeneration.
Drewry DH, Annor-Gyamfi JK, Wells CI, Pickett JE, Dederer V, Preuss F, Mathea S, Axtman AD
J Med Chem . doi: 10.1021/acs.jmedchem.1c00440
Publication date: August 1, 2021
PMID: 34333981

July 2021

High-Throughput Crystallography Reveals Boron-Containing Inhibitors of a Penicillin-Binding Protein with Di- and Tricovalent Binding Modes.
Newman H, Krajnc A, Bellini D, Eyermann CJ, Boyle GA, Paterson NG, McAuley KE, Lesniak R, Gangar M, von Delft F, Brem J, Chibale K, Schofield CJ, Dowson CG
J Med Chem . doi: 10.1021/acs.jmedchem.1c00717
Publication date: July 31, 2021
PMID: 34337941
Structure and Function of Protein Arginine Methyltransferase PRMT7.
Halabelian L, Barsyte-Lovejoy D
Life (Basel) 11(8): . doi: 10.3390/life11080768
Publication date: July 30, 2021
PMID: 34440512
No shortcuts to SARS-CoV-2 antivirals.
Edwards A, Hartung IV
Science 373(6554):488-489 . doi: 10.1126/science.abj9488
Publication date: July 30, 2021
PMID: 34326222
The Small-Molecule Inhibitor MRIA9 Reveals Novel Insights into the Cell Cycle Roles of SIK2 in Ovarian Cancer Cells.
Raab M, Rak M, Tesch R, Gasimli K, Becker S, Knapp S, Strebhardt K, Sanhaji M
Cancers (Basel) 13(15): . doi: 10.3390/cancers13153658
Publication date: July 21, 2021
PMID: 34359562
Crystal Structure-Guided Design of Bisubstrate Inhibitors and Photoluminescent Probes for Protein Kinases of the PIM Family.
Nonga OE, Lavogina D, Enkvist E, Kestav K, Chaikuad A, Dixon-Clarke SE, Bullock AN, Kopanchuk S, Ivan T, Ekambaram R, Viht K, Knapp S, Uri A
Molecules 26(14): . doi: 10.3390/molecules26144353
Publication date: July 19, 2021
PMID: 34299628
Production of Recombinant PRMT Proteins using the Baculovirus Expression Vector System.
Hutchinson A, Seitova A
J Vis Exp . doi: 10.3791/62510
Publication date: July 17, 2021
PMID: 34338677
Hinge Binder Scaffold Hopping Identifies Potent Calcium/Calmodulin-Dependent Protein Kinase Kinase 2 (CAMKK2) Inhibitor Chemotypes.
Eduful BJ, O'Byrne SN, Temme L, Asquith CRM, Liang Y, Picado A, Pilotte JR, Hossain MA, Wells CI, Zuercher WJ, Catta-Preta CMC, Zonzini Ramos P, Santiago AS, Couñago RM, Langendorf CG, Nay K, Oakhill JS, Pulliam TL, Lin C, Awad D, Willson TM, Frigo DE, Scott JW, Drewry DH
J Med Chem . doi: 10.1021/acs.jmedchem.0c02274
Publication date: July 15, 2021
PMID: 34264658
Lysine Demethylase 5A is Required for MYC Driven Transcription in Multiple Myeloma.
Ohguchi H, Park PMC, Wang T, Gryder BE, Ogiya D, Kurata K, Zhang X, Li D, Pei C, Masuda T, Johansson C, Wimalasena VK, Kim Y, Hino S, Usuki S, Kawano Y, Samur MK, Tai YT, Munshi NC, Matsuoka M, Ohtsuki S, Nakao M, Minami T, Lauberth S, Khan J, Oppermann U, Durbin AD, Anderson KC, Hideshima T, Qi J
Cancer Discov 2(4):370-387 . doi: 10.1158/2643-3230.BCD-20-0108
Publication date: July 15, 2021
PMID: 34258103
Histone and DNA binding ability studies of the NSD subfamily of PWWP domains.
Zhang M, Yang Y, Zhou M, Dong A, Yan X, Loppnau P, Min J, Liu Y
Biochem Biophys Res Commun 569:199-206 . doi: 10.1016/j.bbrc.2021.07.017
Publication date: July 13, 2021
PMID: 34271259
Controlling Intramolecular Interactions in the Design of Selective, High-Affinity Ligands for the CREBBP Bromodomain.
Brand M, Clayton J, Moroglu M, Schiedel M, Picaud S, Bluck JP, Skwarska A, Bolland H, Chan AKN, Laurin CMC, Scorah AR, See L, Rooney TPC, Andrews KH, Fedorov O, Perell G, Kalra P, Vinh KB, Cortopassi WA, Heitel P, Christensen KE, Cooper RI, Paton RS, Pomerantz WCK, Biggin PC, Hammond EM, Filippakopoulos P, Conway SJ
J Med Chem . doi: 10.1021/acs.jmedchem.1c00348
Publication date: July 13, 2021
PMID: 34255515
Integrated analysis of Shank1 PDZ interactions with C-terminal and internal binding motifs.
Ali M, McAuley MM, Lüchow S, Knapp S, Joerger AC, Ivarsson Y
Curr Res Struct Biol 3:41-50 . doi: 10.1016/j.crstbi.2021.01.001
Publication date: July 9, 2021
PMID: 34235485
A Concerted Action of UBA5 C-Terminal Unstructured Regions Is Important for Transfer of Activated UFM1 to UFC1.
Wesch N, Löhr F, Rogova N, Dötsch V, Rogov VV
Int J Mol Sci 22(14): . doi: 10.3390/ijms22147390
Publication date: July 9, 2021
PMID: 34299007
Epitope-specific antibody responses differentiate COVID-19 outcomes and variants of concern.
Voss C, Esmail S, Liu X, Knauer MJ, Ackloo S, Kaneko T, Lowes L, Stogios P, Seitova A, Hutchinson A, Yusifov F, Skarina T, Evdokimova E, Loppnau P, Ghiabi P, Haijan T, Zhong S, Abdoh H, Hedley BD, Bhayana V, Martin CM, Slessarev M, Chin-Yee B, Fraser DD, Chin-Yee I, Li SS
JCI Insight 6(13): . doi: 10.1172/jci.insight.148855
Publication date: July 8, 2021
PMID: 34081630
Opinion: Independent third-party entities as a model for validation of commercial antibodies.
Laflamme C, Edwards AM, Bandrowski AE, McPherson PS
N Biotechnol 65:1-8 . doi: 10.1016/j.nbt.2021.07.001
Publication date: July 7, 2021
PMID: 34246180
Addressing a Trapped High-Energy Water: Design and Synthesis of Highly Potent Pyrimidoindole-Based Glycogen Synthase Kinase-3β Inhibitors.
Andreev S, Pantsar T, Tesch R, Kahlke N, El-Gokha A, Ansideri F, Grätz L, Romasco J, Sita G, Geibel C, Lämmerhofer M, Tarozzi A, Knapp S, Laufer SA, Koch P
J Med Chem . doi: 10.1021/acs.jmedchem.0c02146
Publication date: July 2, 2021
PMID: 34213342
NEK5 activity regulates the mesenchymal and migratory phenotype in breast cancer cells.
Matossian MD, Elliott S, Van Hoang T, Burks HE, Wright MK, Alzoubi MS, Yan T, Chang T, Wathieu H, Windsor GO, Hartono AB, Lee S, Zuercher WJ, Drewry DH, Wells C, Kapadia N, Buechlein A, Fang F, Nephew KP, Collins-Burow BM, Burow ME
Breast Cancer Res Treat . doi: 10.1007/s10549-021-06295-4
Publication date: July 1, 2021
PMID: 34196902
Probing the SAM Binding Site of SARS-CoV-2 Nsp14 In Vitro Using SAM Competitive Inhibitors Guides Developing Selective Bisubstrate Inhibitors.
Devkota K, Schapira M, Perveen S, Khalili Yazdi A, Li F, Chau I, Ghiabi P, Hajian T, Loppnau P, Bolotokova A, Satchell KJF, Wang K, Li D, Liu J, Smil D, Luo M, Jin J, Fish PV, Brown PJ, Vedadi M
SLAS Discov 24725552211026261 . doi: 10.1177/24725552211026261
Publication date: July 1, 2021
PMID: 34192965

June 2021

Conformational plasticity of the ULK3 kinase domain.
Mathea S, Salah E, Tallant C, Chatterjee D, Berger BT, Konietzny R, Müller-Knapp S, Kessler BM, Knapp S
Biochem J . doi: 10.1042/BCJ20210257
Publication date: June 30, 2021
PMID: 34190988
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
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

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