Publications

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2016

An Integrative Proteomic Approach Identifies Novel Cellular SMYD2 Substrates.

Ahmed H, Duan S, Arrowsmith CH, Barsyte-Lovejoy D, Schapira M

J. Proteome Res.. doi: 10.1021/acs.jproteome.6b00220

Publication date: May 10, 2016

PMID: 27163177

Mapping the chemical chromatin reactivation landscape identifies BRD4-TAF1 cross-talk.

Sdelci S, Lardeau CH, Tallant C, Klepsch F, Klaiber B, Bennett J, Rathert P, Schuster M, Penz T, Fedorov O, Superti-Furga G, Bock C, Zuber J, Huber KV, Knapp S, Müller S, Kubicek S

Nat. Chem. Biol.. doi: 10.1038/nchembio.2080

Publication date: May 9, 2016

PMID: 27159579

Global Profiling of Acetyltransferase Feedback Regulation.

Montgomery DC, Garlick J, Kulkarni RA, Kennedy S, Allali-Hassani A, Kuo YM, Andrews AJ, Wu H, Vedadi M, Meier JL

J. Am. Chem. Soc.. doi: 10.1021/jacs.6b03036

Publication date: May 5, 2016

PMID: 27149119

Co-crystal structures of the protein kinase haspin with bisubstrate inhibitors.

Lavogina D, Kestav K, Chaikuad A, Heroven C, Knapp S, Uri A

Acta Crystallogr F Struct Biol Commun. 72(Pt 5):339-45. doi: 10.1107/S2053230X16004611

Publication date: May 1, 2016

PMID: 27139824

PR Domain-Containing Protein 7 (PRDM7) is a Histone 3 Lysine 4 Trimethyltransferase.

Blazer LL, Lima-Fernandes E, Gibson E, Eram MS, Loppnau P, Arrowsmith CH, Schapira M, Vedadi M

J. Biol. Chem.. doi: 10.1074/jbc.M116.721472

Publication date: April 29, 2016

PMID: 27129774

Using a Genetically Encoded Sensor to Identify Inhibitors of Toxoplasma gondii Ca2+ Signalling.

Sidik SM, Hortua Triana MA, Paul AS, El Bakkouri M, Hackett CG, Tran F, Westwood NJ, Hui R, Zuercher WJ, Duraisingh MT, Moreno SN, Lourido S

J. Biol. Chem.. doi: 10.1074/jbc.M115.703546

Publication date: April 29, 2016

PMID: 26933036

Cephalosporins inhibit human metallo β-lactamase fold DNA repair nucleases SNM1A and SNM1B/apollo.

Lee SY, Brem J, Pettinati I, Claridge TD, Gileadi O, Schofield CJ, McHugh PJ

Chem. Commun. (Camb.). doi: 10.1039/c6cc00529b

Publication date: April 28, 2016

PMID: 27121860

Identification and development of 2,3-dihydropyrrolo[1,2-a]quinazolin-5(1H)-one inhibitors targeting bromodomains within the Switch/Sucrose Non-Fermenting complex.

Sutherell CL, Tallant C, Monteiro OP, Yapp C, Fuchs JE, Fedorov O, Siejka P, Müller S, Knapp S, Brenton JD, Brennan PE, Ley SV

J. Med. Chem.. doi: 10.1021/acs.jmedchem.5b01997

Publication date: April 27, 2016

PMID: 27119626

Identification of a chemical probe for family VIII bromodomains through optimization of a fragment hit.

Gerstenberger BS, Trzupek JD, Tallant C, Fedorov O, Filippakopoulos P, Brennan PE, Fedele V, Martin S, Picaud S, Rogers CM, Parikh MD, Taylor A, Samas BM, O'Mahony A, Berg EL, Pallares G, Torrey AV, Treiber DK, Samardjiev IJ, Nasipak BT, Padilla-Benavides T, Wu Q, Imbalzano AN, Nickerson JA, Bunnage ME, Müller S, Knapp S, Owen DR

J. Med. Chem.. doi: 10.1021/acs.jmedchem.6b00012

Publication date: April 26, 2016

PMID: 27115555

EGFR inhibitors identified as a potential treatment for chordoma in a focused compound screen.

Scheipl S, Barnard M, Cottone L, Jorgensen M, Drewry DH, Zuercher WJ, Turlais F, Ye H, Leite AP, Smith JA, Leithner A, Möller P, Brüderlein S, Guppy N, Amary F, Tirabosco R, Strauss SJ, Pillay N, Flanagan AM

J. Pathol.. 239(3):320-34. doi: 10.1002/path.4729

Publication date: April 23, 2016

PMID: 27102572

Discovery and Characterization of a Highly Potent and Selective Aminopyrazoline-Based in vivo Probe (BAY-598) for the Protein Lysine Methyltransferase SMYD2.

Eggert E, Hillig RC, Köhr S, Stöckigt D, Weiske J, Barak N, Mowat J, Brumby T, Christ CD, Ter Laak A, Lang T, Fernández-Montalván AE, Badock V, Weinmann H, Hartung IV, Barsyte-Lovejoy D, Szewczyk M, Kennedy S, Li F, Vedadi M, Brown PJ, Santhakumar V, Arrowsmith CH, Stellfeld T, Stresemann C

J. Med. Chem.. doi: 10.1021/acs.jmedchem.5b01890

Publication date: April 13, 2016

PMID: 27075367

Structural basis for ligand-dependent dimerization of phenylalanine hydroxylase regulatory domain.

Patel D, Kopec J, Fitzpatrick F, McCorvie TJ, Yue WW

Sci Rep. 6:23748. doi: 10.1038/srep23748

Publication date: April 7, 2016

PMID: 27049649

Discovery of pyrido[3,4-g]quinazoline derivatives as CMGC family protein kinase inhibitors: Design, synthesis, inhibitory potency and X-ray co-crystal structure.

Esvan YJ, Zeinyeh W, Boibessot T, Nauton L, Théry V, Knapp S, Chaikuad A, Loaëc N, Meijer L, Anizon F, Giraud F, Moreau P

Eur J Med Chem. 118:170-177. doi: 10.1016/j.ejmech.2016.04.004

Publication date: April 5, 2016

PMID: 27128181

Outcome of the First wwPDB/CCDC/D3R Ligand Validation Workshop.

Adams PD, Aertgeerts K, Bauer C, Bell JA, Berman HM, Bhat TN, Blaney JM, Bolton E, Bricogne G, Brown D, Burley SK, Case DA, Clark KL, Darden T, Emsley P, Feher VA, Feng Z, Groom CR, Harris SF, Hendle J, Holder T, Joachimiak A, Kleywegt GJ, Krojer T, Marcotrigiano J, Mark AE, Markley JL, Miller M, Minor W, Montelione GT, Murshudov G, Nakagawa A, Nakamura H, Nicholls A, Nicklaus M, Nolte RT, Padyana AK, Peishoff CE, Pieniazek S, Read RJ, Shao C, Sheriff S, Smart O, Soisson S, Spurlino J, Stouch T, Svobodova R, Tempel W, Terwilliger TC, Tronrud D, Velankar S, Ward SC, Warren GL, Westbrook JD, Williams P, Yang H, Young J

Structure. 24(4):502-8. doi: 10.1016/j.str.2016.02.017

Publication date: April 5, 2016

PMID: 27050687

SETD7 Controls Intestinal Regeneration and Tumorigenesis by Regulating Wnt/β-Catenin and Hippo/YAP Signaling.

Oudhoff MJ, Braam MJ, Freeman SA, Wong D, Rattray DG, Wang J, Antignano F, Snyder K, Refaeli I, Hughes MR, McNagny KM, Gold MR, Arrowsmith CH, Sato T, Rossi FM, Tatlock JH, Owen DR, Brown PJ, Zaph C

Dev. Cell. 37(1):47-57. doi: 10.1016/j.devcel.2016.03.002

Publication date: April 4, 2016

PMID: 27046831

The first international workshop on the epigenetics of osteoarthritis.

Meulenbelt IM, Bhutani N, den Hollander W, Gay S, Oppermann U, Reynard LN, Skelton AJ, Young DA, Beier F, Loughlin J

Connect. Tissue Res.. doi: 10.3109/03008207.2016.1168409

Publication date: March 30, 2016

PMID: 27028588

Quality control in oocytes by p63 is based on a spring-loaded activation mechanism on the molecular and cellular level.

Coutandin D, Osterburg C, Srivastav RK, Sumyk M, Kehrloesser S, Gebel J, Tuppi M, Hannewald J, Schäfer B, Salah E, Mathea S, Müller-Kuller U, Doutch J, Grez M, Knapp S, Dötsch V

Elife. 5:. doi: 10.7554/eLife.13909

Publication date: March 29, 2016

PMID: 27021569

Molecular basis of classic galactosemia from the structure of human galactose 1-phosphate uridylyltransferase.

McCorvie TJ, Kopec J, Pey AL, Fitzpatrick F, Patel D, Chalk R, Streetha L, Yue WW

Hum. Mol. Genet.. doi: 10.1093/hmg/ddw091

Publication date: March 22, 2016

PMID: 27005423

Structure of the Human Protein Kinase ZAK in Complex with Vemurafenib.

Mathea S, Abdul Azeez KR, Salah E, Tallant C, Wolfreys F, Konietzny R, Fischer R, Lou HJ, Brennan PE, Schnapp G, Pautsch A, Kessler BM, Turk BE, Knapp S

ACS Chem. Biol.. doi: 10.1021/acschembio.6b00043

Publication date: March 21, 2016

PMID: 26999302

Reproducibility: Team up with industry.

Edwards A

Nature. 531(7594):299-301. doi: 10.1038/531299a

Publication date: March 17, 2016

PMID: 26983524

Dual targeting of bromodomain and extra-terminal domain proteins, and WNT or MAPK signaling, inhibits c-MYC expression and proliferation of colorectal cancer cells.

Tögel L, Nightingale R, Chueh AC, Jayachandran A, Tran H, Phesse T, Wu R, Sieber OM, Arango D, Dhillon AS, Dawson MA, Diez-Dacal B, Gahman TC, Filippakopoulos P, Shiau AK, Mariadason JM

Mol. Cancer Ther.. doi: 10.1158/1535-7163.MCT-15-0724

Publication date: March 16, 2016

PMID: 26983878

Expanding the Genotypic Spectrum of Perrault syndrome.

Demain LA, Urquhart JE, O'Sullivan J, Williams SG, Bhaskar SS, Jenkinson EM, Lourenco CM, Heiberg A, Pearce SH, Shalev SA, Yue WW, Mackinnon S, Munro KJ, Newbury-Ecob R, Becker K, Kim MJ, O' Keefe RT, Newman WG

Clin. Genet.. doi: 10.1111/cge.12776

Publication date: March 11, 2016

PMID: 26970254

Identification of small molecule inhibitors that block the Toxoplasma gondii rhoptry kinase ROP18.

Simpson C, Jones NG, Hull-Ryde EA, Kireev D, Stashko M, Tang K, Janetka J, Wildman SA, Zuercher WJ, Schapira M, Hui R, Janzen W, Sibley LD

ACS Infect Dis. 2(3):194-206. doi: 10.1021/acsinfecdis.5b00102

Publication date: March 11, 2016

PMID: 27379343

Structure-Based Optimization of a Small Molecule Antagonist of the Interaction Between WD Repeat-Containing Protein 5 (WDR5) and Mixed-Lineage Leukemia 1 (MLL1).

Getlik M, Smil D, Zepeda-Velázquez C, Bolshan Y, Poda G, Wu H, Dong A, Kuznetsova E, Marcellus R, Senisterra G, Dombrovski L, Hajian T, Kiyota T, Schapira M, Arrowsmith CH, Brown PJ, Vedadi M, Al-Awar R

J. Med. Chem.. doi: 10.1021/acs.jmedchem.5b01630

Publication date: March 9, 2016

PMID: 26958703

Biochemical Screening of Five Protein Kinases from Plasmodium falciparum against 14,000 Cell-Active Compounds.

Crowther GJ, Hillesland HK, Keyloun KR, Reid MC, Lafuente-Monasterio MJ, Ghidelli-Disse S, Leonard SE, He P, Jones JC, Krahn MM, Mo JS, Dasari KS, Fox AM, Boesche M, El Bakkouri M, Rivas KL, Leroy D, Hui R, Drewes G, Maly DJ, Van Voorhis WC, Ojo KK

PLoS ONE. 11(3):e0149996. doi: 10.1371/journal.pone.0149996

Publication date: March 2, 2016

PMID: 26934697

System-Wide Modulation of HECT E3 Ligases with Selective Ubiquitin Variant Probes.

Zhang W, Wu KP, Sartori MA, Kamadurai HB, Ordureau A, Jiang C, Mercredi PY, Murchie R, Hu J, Persaud A, Mukherjee M, Li N, Doye A, Walker JR, Sheng Y, Hao Z, Li Y, Brown KR, Lemichez E, Chen J, Tong Y, Harper JW, Moffat J, Rotin D, Schulman BA, Sidhu SS

Mol. Cell. doi: 10.1016/j.molcel.2016.02.005

Publication date: March 2, 2016

PMID: 26949039

A poised fragment library enables rapid synthetic expansion yielding the first reported inhibitors of PHIP(2), an atypical bromodomain.

Cox OB, Krojer T, Collins P, Monteiro O, Talon R, Bradley A, Fedorov O, Amin J, Marsden BD, Spencer J, von Delft F, Brennan PE

Chem Sci. 7(3):2322-2330. doi: 10.1039/c5sc03115j

Publication date: March 1, 2016

PMID: 29910922

An overview of heavy-atom derivatization of protein crystals.

Pike AC, Garman EF, Krojer T, von Delft F, Carpenter EP

Acta Crystallogr D Struct Biol. 72(Pt 3):303-18. doi: 10.1107/S2059798316000401

Publication date: March 1, 2016

PMID: 26960118

Family-wide characterization of histone binding abilities of human CW domain containing proteins.

Liu Y, Tempel W, Zhang Q, Liang X, Loppnau P, Qin S, Min J

J. Biol. Chem.. doi: 10.1074/jbc.M116.718973

Publication date: March 1, 2016

PMID: 26933034

Structural Basis for Substrate Preference of SMYD3, A SET Domain-containing Protein Lysine Methyltransferase.

Fu W, Liu N, Qiao Q, Wang M, Min J, Zhu B, Xu RM, Yang N

J. Biol. Chem.. doi: 10.1074/jbc.M115.709832

Publication date: February 29, 2016

PMID: 26929412

Structural basis for a novel interaction between TXNIP and Vav2.

Liu S, Wu X, Zong M, Tempel W, Loppnau P, Liu Y

FEBS Lett.. doi: 10.1002/1873-3468.12110

Publication date: February 25, 2016

PMID: 26919541

Structure-based design of an in vivo active selective BRD9 inhibitor.

Martin LJ, Koegl M, Bader G, Cockcroft XL, Fedorov O, Fiegen D, Gerstberger T, Hofmann MH, Hohmann AF, Kessler D, Knapp S, Knesl P, Kornigg S, Müller S, Nar H, Rogers C, Rumpel K, Schaaf O, Steurer S, Tallant C, Vakoc CR, Zeeb M, Zoephel A, Pearson M, Boehmelt G, McConnell D

J. Med. Chem.. doi: 10.1021/acs.jmedchem.5b01865

Publication date: February 25, 2016

PMID: 26914985

Structures of Two Melanoma-Associated Antigens Suggest Allosteric Regulation of Effector Binding.

Newman JA, Cooper CD, Roos AK, Aitkenhead H, Oppermann UC, Cho HJ, Osman R, Gileadi O

PLoS ONE. 11(2):e0148762. doi: 10.1371/journal.pone.0148762

Publication date: February 24, 2016

PMID: 26910052

Identification of a small-molecule ligand of the epigenetic reader protein Spindlin1 via a versatile screening platform.

Wagner T, Greschik H, Burgahn T, Schmidtkunz K, Schott AK, McMillan J, Baranauskienė L, Xiong Y, Fedorov O, Jin J, Oppermann U, Matulis D, Schüle R, Jung M

Nucleic Acids Res.. doi: 10.1093/nar/gkw089

Publication date: February 17, 2016

PMID: 26893353

Chemical Biology Approaches for Characterization of Epigenetic Regulators.

Barsyte-Lovejoy D, Szewczyk MM, Prinos P, Lima-Fernandes E, Ackloo S, Arrowsmith CH

Meth. Enzymol.. 574:79-103. doi: 10.1016/bs.mie.2016.01.011

Publication date: February 16, 2016

PMID: 27423858

Apollo-NADP(+): a spectrally tunable family of genetically encoded sensors for NADP(.)

Cameron WD, Bui CV, Hutchinson A, Loppnau P, Gräslund S, Rocheleau JV

Nat. Methods. doi: 10.1038/nmeth.3764

Publication date: February 15, 2016

PMID: 26878383

Citrullination-acetylation interplay guides E2F-1 activity during the inflammatory response.

Ghari F, Quirke AM, Munro S, Kawalkowska J, Picaud S, McGouran J, Subramanian V, Muth A, Williams R, Kessler B, Thompson PR, Fillipakopoulos P, Knapp S, Venables PJ, La Thangue NB

Sci Adv. 2(2):e1501257. doi: 10.1126/sciadv.1501257

Publication date: February 5, 2016

PMID: 26989780

Frapid: achieving full automation of FRAP for chemical probe validation.

Yapp C, Rogers C, Savitsky P, Philpott M, Müller S

Biomed Opt Express. 7(2):422-41. doi: 10.1364/BOE.7.000422

Publication date: February 1, 2016

PMID: 26977352

Lessons from ten years of crystallization experiments at the SGC.

Ng JT, Dekker C, Reardon P, von Delft F

Acta Crystallogr D Struct Biol. 72(Pt 2):224-235. doi: 10.1107/S2059798315024687

Publication date: February 1, 2016

PMID: 26894670

Discovery of a Potent Class I Protein Arginine Methyltransferase Fragment Inhibitor.

Ferreira de Freitas R, Eram MS, Szewczyk MM, Steuber H, Smil D, Wu H, Li F, Senisterra G, Dong A, Brown PJ, Hitchcock M, Moosmayer D, Stegmann CM, Egner U, Arrowsmith C, Barsyte-Lovejoy D, Vedadi M, Schapira M

J. Med. Chem.. doi: 10.1021/acs.jmedchem.5b01772

Publication date: January 29, 2016

PMID: 26824386

Family-wide Structural Analysis of Human Numb-Associated Protein Kinases.

Sorrell FJ, Szklarz M, Abdul Azeez KR, Elkins JM, Knapp S

Structure. doi: 10.1016/j.str.2015.12.015

Publication date: January 29, 2016

PMID: 26853940

Identification of LACTB2, a metallo-β-lactamase protein, as a human mitochondrial endoribonuclease.

Levy S, Allerston CK, Liveanu V, Habib MR, Gileadi O, Schuster G

Nucleic Acids Res.. doi: 10.1093/nar/gkw050

Publication date: January 29, 2016

PMID: 26826708

A cellular chemical probe targeting the chromodomains of Polycomb repressive complex 1.

Stuckey JI, Dickson BM, Cheng N, Liu Y, Norris JL, Cholensky SH, Tempel W, Qin S, Huber KG, Sagum C, Black K, Li F, Huang XP, Roth BL, Baughman BM, Senisterra G, Pattenden SG, Vedadi M, Brown PJ, Bedford MT, Min J, Arrowsmith CH, James LI, Frye SV

Nat. Chem. Biol.. doi: 10.1038/nchembio.2007

Publication date: January 25, 2016

PMID: 26807715

EXD2 promotes homologous recombination by facilitating DNA end resection.

Broderick R, Nieminuszczy J, Baddock HT, Deshpande RA, Gileadi O, Paull TT, McHugh PJ, Niedzwiedz W

Nat. Cell Biol.. doi: 10.1038/ncb3303

Publication date: January 25, 2016

PMID: 26807646

Open Access Could Transform Drug Discovery: A Case Study of JQ1.

Arshad Z, Brindley D, Smith J, Roberts M, Lee WH, Davies B, Bure K, Hollander GA, Dopson S, Bountra C

Expert Opin Drug Discov. doi: 10.1517/17460441.2016.1144587

Publication date: January 21, 2016

PMID: 26791045

The Intersection of Structural and Chemical Biology - An Essential Synergy.

Zuercher WJ, Elkins JM, Knapp S

Cell Chem Biol. 23(1):173-82. doi: 10.1016/j.chembiol.2015.12.005

Publication date: January 21, 2016

PMID: 26933743

Accurate calculation of the absolute free energy of binding for drug molecules.

Aldeghi M, Heifetz A, Bodkin MJ, Knapp S, Biggin PC

Chem Sci. 7(1):207-218. doi: 10.1039/c5sc02678d

Publication date: January 14, 2016

PMID: 26798447

8-Substituted Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives As Potent, Cell Permeable, KDM4 (JMJD2) and KDM5 (JARID1) Histone Lysine Demethylase Inhibitors.

Bavetsias V, Lanigan RM, Ruda GF, Atrash B, McLaughlin MG, Tumber A, Mok NY, Le Bihan YV, Dempster S, Boxall KJ, Jeganathan F, Hatch SB, Savitsky P, Velupillai S, Krojer T, England KS, Sejberg J, Thai C, Donovan A, Pal A, Scozzafava G, Bennett JM, Kawamura A, Johansson C, Szykowska A, Gileadi C, Burgess-Brown NA, von Delft F, Oppermann U, Walters Z, Shipley J, Raynaud FI, Westaway SM, Prinjha RK, Fedorov O, Burke R, Schofield CJ, Westwood IM, Bountra C, Müller S, van Montfort RL, Brennan PE, Blagg J

J. Med. Chem.. doi: 10.1021/acs.jmedchem.5b01635

Publication date: January 7, 2016

PMID: 26741168

Genome-wide profiling of histone H3 lysine 27 and lysine 4 trimethylation in multiple myeloma reveals the importance of Polycomb gene targeting and highlights EZH2 as a potential therapeutic target.

Agarwal P, Alzrigat M, Párraga AA, Enroth S, Singh U, Ungerstedt J, Österborg A, Brown PJ, Ma A, Jin J, Nilsson K, Öberg F, Kalushkova A, Jernberg-Wiklund H

Oncotarget. doi: 10.18632/oncotarget.6843

Publication date: January 7, 2016

PMID: 26755663

Exploring Selective Inhibition of the First Bromodomain of the Human Bromodomain and Extra-terminal Domain (BET) Proteins.

Raux B, Voitovich Y, Derviaux C, Lugari A, Rebuffet E, Milhas S, Priet S, Roux T, Trinquet E, Guillemot JC, Knapp S, Brunel JM, Fedorov AY, Collette Y, Roche P, Betzi S, Combes S, Morelli X

J. Med. Chem.. doi: 10.1021/acs.jmedchem.5b01708

Publication date: January 6, 2016

PMID: 26735842

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