Publications | Structural Genomics Consortium

Vladimer GI, Snijder B, Krall N, Bigenzahn JW, Huber KVM, Lardeau CH, Sanjiv K, Ringler A, Berglund UW, Sabler M, de la Fuente OL, Knöbl P, Kubicek S, Helleday T, Jäger U, Superti-Furga G

Nat. Chem. Biol.. doi: 10.1038/nchembio.2360

Publication date: April 24, 2017

PMID: 28437395

The RNF168 paralog RNF169 defines a new class of ubiquitylated-histone reader involved in the response to DNA damage.

Kitevski-LeBlanc J, Fradet-Turcotte A, Kukic P, Wilson MD, Portella G, Yuwen T, Panier S, Duan S, Canny MD, van Ingen H, Arrowsmith CH, Rubinstein JL, Vendruscolo M, Durocher D, Kay LE

Elife. 6:. doi: 10.7554/eLife.23872

Publication date: April 13, 2017

PMID: 28406400

Benzo-isoquinoline-diones As Potent and Selective Inhibitors of BRPF2 and TAF1/TAF1L Bromodomains.

Bouché L, Christ CD, Siegel S, Fernández-Montalván AE, Holton SJ, Fedorov O, Ter Laak A, Sugawara T, Stöckigt D, Tallant C, Bennett JM, Monteiro OP, Díaz-Sáez L, Siejka P, Meier J, Puetter V, Weiske J, Müller S, Huber KV, Hartung IV, Haendler B

J. Med. Chem.. doi: 10.1021/acs.jmedchem.7b00306

Publication date: April 12, 2017

PMID: 28402630

Highly selective inhibition of histone demethylases by de novo macrocyclic peptides.

Kawamura A, Münzel M, Kojima T, Yapp C, Bhushan B, Goto Y, Tumber A, Katoh T, King ON, Passioura T, Walport LJ, Hatch SB, Madden S, Müller S, Brennan PE, Chowdhury R, Hopkinson RJ, Suga H, Schofield CJ

Nat Commun. 8:14773. doi: 10.1038/ncomms14773

Publication date: April 6, 2017

PMID: 28382930

Molecular basis for the methylation specificity of ATXR5 for histone H3.

Bergamin E, Sarvan S, Malette J, Eram MS, Yeung S, Mongeon V, Joshi M, Brunzelle JS, Michaels SD, Blais A, Vedadi M, Couture JF

Nucleic Acids Res.. doi: 10.1093/nar/gkx224

Publication date: April 5, 2017

PMID: 28383693

Structure-based design of highly selective inhibitors of the CREB binding protein bromodomain.

Denny RA, Flick AC, Coe JW, Langille J, Basak A, Liu S, Stock IA, Sahasrabudhe P, Bonin PD, Hay DA, Brennan PE, Pletcher MT, Jones LH, Chekler EL

J. Med. Chem.. doi: 10.1021/acs.jmedchem.6b01839

Publication date: April 4, 2017

PMID: 28375629

MOB1 mediated phospho-recognition in the core mammalian Hippo pathway.

Couzens AL, Xiong S, Knight JD, Mao DY, Guettler S, Picaud S, Kurinov I, Filippakopoulos P, Sicheri F, Gingras AC

Mol. Cell Proteomics. doi: 10.1074/mcp.M116.065490

Publication date: April 3, 2017

PMID: 28373298

Partial-occupancy binders identified by the Pan-Dataset Density Analysis method offer new chemical opportunities and reveal cryptic binding sites.

Pearce NM, Bradley AR, Krojer T, Marsden BD, Deane CM, von Delft F

Struct Dyn. 4(3):032104. doi: 10.1063/1.4974176

Publication date: March 28, 2017

PMID: 28345007

Bilayer-Mediated Structural Transitions Control Mechanosensitivity of the TREK-2 K2P Channel.

Aryal P, Jarerattanachat V, Clausen MV, Schewe M, McClenaghan C, Argent L, Conrad LJ, Dong YY, Pike AC, Carpenter EP, Baukrowitz T, Sansom MS, Tucker SJ

Structure. doi: 10.1016/j.str.2017.03.006

Publication date: March 24, 2017

PMID: 28392258

Human apo-SRP72 and SRP68/72 complex structures reveal the molecular basis of protein translocation.

Gao Y, Zhang Q, Lang Y, Liu Y, Dong X, Chen Z, Tian W, Tang J, Wu W, Tong Y, Chen Z

J Mol Cell Biol. doi: 10.1093/jmcb/mjx010

Publication date: March 20, 2017

PMID: 28369529

Development of a monoclonal anti-ADAMTS-5 antibody that specifically blocks the interaction with LRP1.

Santamaria S, Fedorov O, McCafferty J, Murphy G, Dudhia J, Nagase H, Yamamoto K

MAbs. 0. doi: 10.1080/19420862.2017.1304341

Publication date: March 17, 2017

PMID: 28306378

Tetrahydroisoquinoline-7-carboxamide Derivatives as New Selective Discoidin Domain Receptor 1 (DDR1) Inhibitors.

Wang Z, Zhang Y, Bartual SG, Luo J, Xu T, Du W, Xun Q, Tu Z, Brekken RA, Ren X, Bullock AN, Liang G, Lu X, Ding K

ACS Med Chem Lett. 8(3):327-332. doi: 10.1021/acsmedchemlett.6b00497

Publication date: March 9, 2017

PMID: 28337325

Assessing histone demethylase inhibitors in cells: lessons learned.

Hatch SB, Yapp C, Montenegro RC, Savitsky P, Gamble V, Tumber A, Ruda GF, Bavetsias V, Fedorov O, Atrash B, Raynaud F, Lanigan R, Carmichael L, Tomlin K, Burke R, Westaway SM, Brown JA, Prinjha RK, Martinez ED, Oppermann U, Schofield CJ, Bountra C, Kawamura A, Blagg J, Brennan PE, Rossanese O, Müller S

Epigenetics Chromatin. 10:9. doi: 10.1186/s13072-017-0116-6

Publication date: March 8, 2017

PMID: 28265301

Antibody Validation by Immunoprecipitation Followed by Mass Spectrometry Analysis.

Persson H, Preger C, Marcon E, Lengqvist J, Gräslund S

Methods Mol. Biol.. 1575:175-187. doi: 10.1007/978-1-4939-6857-2_10

Publication date: March 4, 2017

PMID: 28255880

Gentle, fast and effective crystal soaking by acoustic dispensing.

Collins PM, Ng JT, Talon R, Nekrosiute K, Krojer T, Douangamath A, Brandao-Neto J, Wright N, Pearce NM, von Delft F

Acta Crystallogr D Struct Biol. 73(Pt 3):246-255. doi: 10.1107/S205979831700331X

Publication date: March 1, 2017

PMID: 28291760

Proper modelling of ligand binding requires an ensemble of bound and unbound states.

Pearce NM, Krojer T, von Delft F

Acta Crystallogr D Struct Biol. 73(Pt 3):256-266. doi: 10.1107/S2059798317003412

Publication date: March 1, 2017

PMID: 28291761

The XChemExplorer graphical workflow tool for routine or large-scale protein-ligand structure determination.

Krojer T, Talon R, Pearce N, Collins P, Douangamath A, Brandao-Neto J, Dias A, Marsden B, von Delft F

Acta Crystallogr D Struct Biol. 73(Pt 3):267-278. doi: 10.1107/S2059798316020234

Publication date: March 1, 2017

PMID: 28291762

WONKA and OOMMPPAA: analysis of protein-ligand interaction data to direct structure-based drug design.

Deane CM, Wall ID, Green DV, Marsden BD, Bradley AR

Acta Crystallogr D Struct Biol. 73(Pt 3):279-285. doi: 10.1107/S2059798316009529

Publication date: March 1, 2017

PMID: 28291763

Thiazolidine derivatives as potent and selective inhibitors of the PIM kinase family.

Bataille CJ, Brennan MB, Byrne S, Davies SG, Durbin M, Fedorov O, Huber KV, Jones AM, Knapp S, Liu G, Nadali A, Quevedo CE, Russell AJ, Walker RG, Westwood R, Wynne GM

Bioorg. Med. Chem.. doi: 10.1016/j.bmc.2017.02.056

Publication date: February 28, 2017

PMID: 28341403

Potent and Selective KDM5 Inhibitor Stops Cellular Demethylation of H3K4me3 at Transcription Start Sites and Proliferation of MM1S Myeloma Cells.

Tumber A, Nuzzi A, Hookway ES, Hatch SB, Velupillai S, Johansson C, Kawamura A, Savitsky P, Yapp C, Szykowska A, Wu N, Bountra C, Strain-Damerell C, Burgess-Brown NA, Ruda GF, Fedorov O, Munro S, England KS, Nowak RP, Schofield CJ, La Thangue NB, Pawlyn C, Davies F, Morgan G, Athanasou N, Müller S, Oppermann U, Brennan PE

Cell Chem Biol. doi: 10.1016/j.chembiol.2017.02.006

Publication date: February 27, 2017

PMID: 28262558

Peptide recognition by HP1 chromoshadow domains revisited: plasticity in the pseudosymmetric histone binding site of human HP1.

Liu Y, Qin S, Lei M, Tempel W, Zhang Y, Loppnau P, Li Y, Min J

J. Biol. Chem.. doi: 10.1074/jbc.M116.768374

Publication date: February 21, 2017

PMID: 28223359

Establishing a reliable framework for harnessing the creative power of the scientific crowd.

Carter AJ, Donner A, Lee WH, Bountra C

PLoS Biol.. 15(2):e2001387. doi: 10.1371/journal.pbio.2001387

Publication date: February 16, 2017

PMID: 28199324

Discovery of Peptidomimetic Ligands of EED as Allosteric Inhibitors of PRC2.

Barnash KD, The J, Norris-Drouin JL, Cholensky SH, Worley BM, Li F, Stuckey JI, Brown PJ, Vedadi M, Arrowsmith CH, Frye SV, James LI

ACS Comb Sci. doi: 10.1021/acscombsci.6b00174

Publication date: February 6, 2017

PMID: 28165227

Targeting human SET1/MLL family of proteins.

Vedadi M, Blazer L, Eram MS, Barsyte-Lovejoy D, Arrowsmith CH, Hajian T

Protein Sci.. doi: 10.1002/pro.3129

Publication date: February 4, 2017

PMID: 28160335

Development of potent, selective SRPK1 inhibitors as potential topical therapeutics for neovascular eye disease.

Batson J, Toop HD, Redondo C, Babaei-Jadidi R, Chaikuad A, Wearmouth SF, Gibbons B, Allen C, Tallant C, Zhang J, Du C, Hancox J, Hawtrey T, Da Rocha J, Griffith R, Knapp S, Bates DO, Morris JC

ACS Chem. Biol.. doi: 10.1021/acschembio.6b01048

Publication date: January 30, 2017

PMID: 28135068

Discovery of Potent and Selective Inhibitors for G9a-Like Protein (GLP) Lysine Methyltransferase.

Xiong Y, Li F, Babault N, Dong A, Zeng H, Wu H, Chen X, Arrowsmith CH, Brown PJ, Liu J, Vedadi M, Jin J

J. Med. Chem.. doi: 10.1021/acs.jmedchem.6b01645

Publication date: January 30, 2017

PMID: 28135087

The EED protein-protein interaction inhibitor A-395 inactivates the PRC2 complex.

He Y, Selvaraju S, Curtin ML, Jakob CG, Zhu H, Comess KM, Shaw B, The J, Lima-Fernandes E, Szewczyk MM, Cheng D, Klinge KL, Li HQ, Pliushchev M, Algire MA, Maag D, Guo J, Dietrich J, Panchal SC, Petros AM, Sweis RF, Torrent M, Bigelow LJ, Senisterra G, Li F, Kennedy S, Wu Q, Osterling DJ, Lindley DJ, Gao W, Galasinski S, Barsyte-Lovejoy D, Vedadi M, Buchanan FG, Arrowsmith CH, Chiang GG, Sun C, Pappano WN

Nat. Chem. Biol.. doi: 10.1038/nchembio.2306

Publication date: January 30, 2017

PMID: 28135237

Discovery and structure activity relationship of the first potent cryptosporidium FIKK kinase inhibitor.

Osman KT, Ye J, Shi Z, Toker C, Lovato D, Jumani RS, Zuercher W, Huston CD, Edwards AM, Lautens M, Santhakumar V, Hui R

Bioorg. Med. Chem.. doi: 10.1016/j.bmc.2017.01.036

Publication date: January 24, 2017

PMID: 28162900

The SUV4-20 inhibitor A-196 verifies a role for epigenetics in genomic integrity.

Bromberg KD, Mitchell TR, Upadhyay AK, Jakob CG, Jhala MA, Comess KM, Lasko LM, Li C, Tuzon CT, Dai Y, Li F, Eram MS, Nuber A, Soni NB, Manaves V, Algire MA, Sweis RF, Torrent M, Schotta G, Sun C, Michaelides MR, Shoemaker AR, Arrowsmith CH, Brown PJ, Santhakumar V, Martin A, Rice JC, Chiang GG, Vedadi M, Barsyte-Lovejoy D, Pappano WN

Nat. Chem. Biol.. doi: 10.1038/nchembio.2282

Publication date: January 23, 2017

PMID: 28114273

Target engagement: Shining a light.

Huber KV

Nat. Chem. Biol.. 13(2):133-134. doi: 10.1038/nchembio.2295

Publication date: January 19, 2017

PMID: 28103226

Insights into the RecQ helicase mechanism revealed by the structure of the helicase domain of human RECQL5.

Newman JA, Aitkenhead H, Savitsky P, Gileadi O

Nucleic Acids Res.. doi: 10.1093/nar/gkw1362

Publication date: January 18, 2017

PMID: 28100692

Molecular insights into lipid-assisted Ca(2+) regulation of the TRP channel Polycystin-2.

Wilkes M, Madej MG, Kreuter L, Rhinow D, Heinz V, De Sanctis S, Ruppel S, Richter RM, Joos F, Grieben M, Pike AC, Huiskonen JT, Carpenter EP, Kühlbrandt W, Witzgall R, Ziegler C

Nat. Struct. Mol. Biol.. doi: 10.1038/nsmb.3357

Publication date: January 16, 2017

PMID: 28092368

Chemical Probes Targeting Epigenetic Proteins: Applications Beyond Oncology.

Ackloo S, Brown PJ, Müller S

Epigenetics. 0. doi: 10.1080/15592294.2017.1279371

Publication date: January 12, 2017

PMID: 28080202

Design of a Biased Potent Small Molecule Inhibitor of the Bromodomain and PHD Finger-Containing (BRPF) Proteins Suitable for Cellular and in Vivo Studies.

Igoe N, Bayle ED, Fedorov O, Tallant C, Savitsky P, Rogers C, Owen DR, Deb G, Somervaille TC, Andrews DM, Jones N, Cheasty A, Ryder H, Brennan PE, Müller S, Knapp S, Fish PV

J. Med. Chem.. doi: 10.1021/acs.jmedchem.6b01583

Publication date: January 9, 2017

PMID: 28068087

Epigenetic siRNA and Chemical Screens Identify SETD8 Inhibition as a Therapeutic Strategy for p53 Activation in High-Risk Neuroblastoma.

Veschi V, Liu Z, Voss TC, Ozbun L, Gryder B, Yan C, Hu Y, Ma A, Jin J, Mazur SJ, Lam N, Souza BK, Giannini G, Hager GL, Arrowsmith CH, Khan J, Appella E, Thiele CJ

Cancer Cell. 31(1):50-63. doi: 10.1016/j.ccell.2016.12.002

Publication date: January 9, 2017

PMID: 28073004

Functions of bromodomain-containing proteins and their roles in homeostasis and cancer.

Fujisawa T, Filippakopoulos P

Nat. Rev. Mol. Cell Biol.. doi: 10.1038/nrm.2016.143

Publication date: January 5, 2017

PMID: 28053347

Structure and inhibitor specificity of the PCTAIRE-family kinase CDK16.

Dixon-Clarke SE, Shehata SN, Krojer T, Sharpe TD, von Delft F, Sakamoto K, Bullock AN

Biochem. J.. doi: 10.1042/BCJ20160941

Publication date: January 5, 2017

PMID: 28057719

Early-life antibiotic treatment enhances the pathogenicity of CD4+ T cells during intestinal inflammation.

Scheer S, Medina TS, Murison A, Taves MD, Antignano F, Chenery A, Soma KK, Perona-Wright G, Lupien M, Arrowsmith CH, De Carvalho DD, Zaph C

J. Leukoc. Biol.. doi: 10.1189/jlb.3MA0716-334RR

Publication date: December 29, 2016

PMID: 28034915

Predictions of ligand selectivity from absolute binding free energy calculations.

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

J. Am. Chem. Soc.. doi: 10.1021/jacs.6b11467

Publication date: December 23, 2016

PMID: 28009512

Identification of CLK1 Inhibitors by a Fragment-linking Based Virtual Screening.

Walter A, Chaikuad A, Loaëc N, Preu L, Knapp S, Meijer L, Kunick C, Koch O

Mol Inform. doi: 10.1002/minf.201600123

Publication date: December 21, 2016

PMID: 28000414

Structure of the polycystic kidney disease TRP channel Polycystin-2 (PC2).

Grieben M, Pike AC, Shintre CA, Venturi E, El-Ajouz S, Tessitore A, Shrestha L, Mukhopadhyay S, Mahajan P, Chalk R, Burgess-Brown NA, Sitsapesan R, Huiskonen JT, Carpenter EP

Nat. Struct. Mol. Biol.. doi: 10.1038/nsmb.3343

Publication date: December 19, 2016

PMID: 27991905

BRD4 promotes p63 and GRHL3 expression downstream of FOXO in mammary epithelial cells.

Nagarajan S, Bedi U, Budida A, Hamdan FH, Mishra VK, Najafova Z, Xie W, Alawi M, Indenbirken D, Knapp S, Chiang CM, Grundhoff A, Kari V, Scheel CH, Wegwitz F, Johnsen SA

Nucleic Acids Res.. doi: 10.1093/nar/gkw1276

Publication date: December 15, 2016

PMID: 27980063

Discovery of a PCAF Bromodomain Chemical Probe.

Moustakim M, Clark PG, Trulli L, Fuentes de Arriba AL, Ehebauer MT, Chaikuad A, Murphy EJ, Mendez-Johnson J, Daniels D, Hou CD, Lin YH, Walker JR, Hui R, Yang H, Dorrell L, Rogers CM, Monteiro OP, Fedorov O, Huber KV, Knapp S, Heer J, Dixon DJ, Brennan PE

Angew. Chem. Int. Ed. Engl.. doi: 10.1002/anie.201610816

Publication date: December 14, 2016

PMID: 27966810

Integrated (epi)-Genomic Analyses Identify Subgroup-Specific Therapeutic Targets in CNS Rhabdoid Tumors.

Torchia J, Golbourn B, Feng S, Ho KC, Sin-Chan P, Vasiljevic A, Norman JD, Guilhamon P, Garzia L, Agamez NR, Lu M, Chan TS, Picard D, de Antonellis P, Khuong-Quang DA, Planello AC, Zeller C, Barsyte-Lovejoy D, Lafay-Cousin L, Letourneau L, Bourgey M, Yu M, Gendoo DM, Dzamba M, Barszczyk M, Medina T, Riemenschneider AN, Morrissy AS, Ra YS, Ramaswamy V, Remke M, Dunham CP, Yip S, Ng HK, Lu JQ, Mehta V, Albrecht S, Pimentel J, Chan JA, Somers GR, Faria CC, Roque L, Fouladi M, Hoffman LM, Moore AS, Wang Y, Choi SA, Hansford JR, Catchpoole D, Birks DK, Foreman NK, Strother D, Klekner A, Bognár L, Garami M, Hauser P, Hortobágyi T, Wilson B, Hukin J, Carret AS, Van Meter TE, Hwang EI, Gajjar A, Chiou SH, Nakamura H, Toledano H, Fried I, Fults D, Wataya T, Fryer C, Eisenstat DD, Scheinemann K, Fleming AJ, Johnston DL, Michaud J, Zelcer S, Hammond R, Afzal S, Ramsay DA, Sirachainan N, Hongeng S, Larbcharoensub N, Grundy RG, Lulla RR, Fangusaro JR, Druker H, Bartels U, Grant R, Malkin D, McGlade CJ, Nicolaides T, Tihan T, Phillips J, Majewski J, Montpetit A, Bourque G, Bader GD, Reddy AT, Gillespie GY, Warmuth-Metz M, Rutkowski S, Tabori U, Lupien M, Brudno M, Schüller U, Pietsch T, Judkins AR, Hawkins CE, Bouffet E, Kim SK, Dirks PB, Taylor MD, Erdreich-Epstein A, Arrowsmith CH, De Carvalho DD, Rutka JT, Jabado N, Huang A

Cancer Cell. 30(6):891-908. doi: 10.1016/j.ccell.2016.11.003

Publication date: December 12, 2016

PMID: 27960086