Publications | Structural Genomics Consortium

Lumley SF, Eyre DW, McNaughton AL, Howarth A, Hoosdally S, Hatch SB, Kavanagh J, Chau KK, Downs LO, Cox S, Dunn L, Justice A, Wareing S, Dingle K, Rudkin J, Auckland K, Fyfe A, Bolton J, Paton R, Mentzer AJ, Jeffery K, Andersson MI, James T, Peto TEA, Marsden BD, Screaton G, Cornall RJ, Klenerman P, Ebner D, Stuart DI, Crook DW, Stoesser N, Kennedy SH, Thompson C, Gupta S, Matthews PC

Euro Surveill. 25(42):. doi: 10.2807/1560-7917.ES.2020.25.41.2001721

Publication date: October 24, 2020

PMID: 33094717

Design of new disubstituted imidazo[1,2-b]pyridazine derivatives as selective Haspin inhibitors. Synthesis, binding mode and anticancer biological evaluation.

Elie J, Feizbakhsh O, Desban N, Josselin B, Baratte B, Bescond A, Duez J, Fant X, Bach S, Marie D, Place M, Ben Salah S, Chartier A, Berteina-Raboin S, Chaikuad A, Knapp S, Carles F, Bonnet P, Buron F, Routier S, Ruchaud S

J Enzyme Inhib Med Chem. 35(1):1840-1853. doi: 10.1080/14756366.2020.1825408

Publication date: October 13, 2020

PMID: 33040634

Structural features and development of an assay platform of the parasite target deoxyhypusine synthase of Brugia malayi and Leishmania major.

Silva SF, Klippel AH, Ramos PZ, Santiago ADS, Valentini SR, Bengtson MH, Massirer KB, Bilsland E, Couñago RM, Zanelli CF

PLoS Negl Trop Dis. 14(10):e0008762. doi: 10.1371/journal.pntd.0008762

Publication date: October 12, 2020

PMID: 33044977

Discovery of novel immunopharmacological ligands targeting the IL-17 inflammatory pathway.

Álvarez-Coiradas E, Munteanu CR, Díaz-Sáez L, Pazos A, Huber KVM, Loza MI, Domínguez E

Int Immunopharmacol. 89(Pt A):107026. doi: 10.1016/j.intimp.2020.107026

Publication date: October 9, 2020

PMID: 33045560

A novel allosteric modulator of the cannabinoid CB1 receptor ameliorates hyperdopaminergia endophenotypes in rodent models.

Mielnik CA, Sugamori KS, Finlay DB, Thorpe HHA, Schapira M, Sivananthan N, Li CK, Lam VM, Harrington S, Abdelrahman MH, Trembleau LA, McIntyre Burnham W, Khokhar JY, Salahpour A, Ramsey AJ, Glass M, Greig IR, Ross RA

Neuropsychopharmacology. doi: 10.1038/s41386-020-00876-5

Publication date: October 8, 2020

PMID: 33036015

Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.

Douangamath A, Fearon D, Gehrtz P, Krojer T, Lukacik P, Owen CD, Resnick E, Strain-Damerell C, Aimon A, Ábrányi-Balogh P, Brandão-Neto J, Carbery A, Davison G, Dias A, Downes TD, Dunnett L, Fairhead M, Firth JD, Jones SP, Keeley A, Keserü GM, Klein HF, Martin MP, Noble MEM, O'Brien P, Powell A, Reddi RN, Skyner R, Snee M, Waring MJ, Wild C, London N, von Delft F, Walsh MA

Nat Commun. 11(1):5047. doi: 10.1038/s41467-020-18709-w

Publication date: October 7, 2020

PMID: 33028810

Inhibition of the SUV4-20 H1 histone methyltransferase increases frataxin expression in Friedreich's ataxia patient cells.

Vilema-Enríquez G, Quinlan R, Kilfeather P, Mazzone R, Saqlain S, Del Molino Del Barrio I, Donato A, Corda G, Li F, Vedadi M, Németh AH, Brennan PE, Wade-Martins R

J Biol Chem. doi: 10.1074/jbc.RA120.015533

Publication date: October 7, 2020

PMID: 33028632

Translational Control during Mammalian Neocortex Development and Postembryonic Neuronal Function.

Oliveira NCM, Lins ÉM, Massirer KB, Bengtson MH

Semin Cell Dev Biol. doi: 10.1016/j.semcdb.2020.09.006

Publication date: October 2, 2020

PMID: 33020045

Decoding the Papain Inhibitor from Streptomyces mobaraensis as Being Hydroxylated Chymostatin Derivatives: Purification, Structure Analysis, and Putative Biosynthetic Pathway.

Juettner NE, Bogen JP, Bauer TA, Knapp S, Pfeifer F, Huettenhain SH, Meusinger R, Kraemer A, Fuchsbauer HL

J. Nat. Prod.. doi: 10.1021/acs.jnatprod.0c00201

Publication date: September 30, 2020

PMID: 32998509

PKIS deep dive yields a chemical starting point for dark kinases and a cell active BRSK2 inhibitor.

Tamir TY, Drewry DH, Wells C, Major MB, Axtman AD

Sci Rep. 10(1):15826. doi: 10.1038/s41598-020-72869-9

Publication date: September 28, 2020

PMID: 32985588

PROTAC-mediated degradation reveals a non-catalytic function of AURORA-A kinase.

Adhikari B, Bozilovic J, Diebold M, Schwarz JD, Hofstetter J, Schröder M, Wanior M, Narain A, Vogt M, Dudvarski Stankovic N, Baluapuri A, Schönemann L, Eing L, Bhandare P, Kuster B, Schlosser A, Heinzlmeir S, Sotriffer C, Knapp S, Wolf E

Nat. Chem. Biol.. doi: 10.1038/s41589-020-00652-y

Publication date: September 28, 2020

PMID: 32989298

Structural and functional diversity calls for a new classification of ABC transporters.

Thomas C, Aller SG, Beis K, Carpenter EP, Chang G, Chen L, Dassa E, Dean M, Duong Van Hoa F, Ekiert D, Ford R, Gaudet R, Gong X, Holland IB, Huang Y, Kahne DK, Kato H, Koronakis V, Koth CM, Lee Y, Lewinson O, Lill R, Martinoia E, Murakami S, Pinket HW, Poolman B, Rosenbaum D, Sarkadi B, Schmitt L, Schneider E, Shi Y, Shyng SL, Slotboom DJ, Tajkhorshid E, Tieleman DP, Ueda K, Váradi A, Wen PC, Yan N, Zhang P, Zheng H, Zimmer J, Tampé R

FEBS Lett.. doi: 10.1002/1873-3468.13935

Publication date: September 26, 2020

PMID: 32978974

Concise, gram-scale synthesis of furo[2,3-b]pyridines with functional handles for chemoselective cross-coupling.

O'Byrne SN, Eduful BJ, Willson TM, Drewry DH

Tetrahedron Lett. 61(38):. doi: 10.1016/j.tetlet.2020.152353

Publication date: September 17, 2020

PMID: 33012852

NeuroChat with Research Assistant Professor Alison Axtman.

Lindsley CW, Axtman AD

ACS Chem Neurosci. 11(18):2783-2785. doi: 10.1021/acschemneuro.0c00548

Publication date: September 16, 2020

PMID: 32933260

Sequence specificity analysis of the SETD2 protein lysine methyltransferase and discovery of a SETD2 super-substrate.

Schuhmacher MK, Beldar S, Khella MS, Bröhm A, Ludwig J, Tempel W, Weirich S, Min J, Jeltsch A

Commun Biol. 3(1):511. doi: 10.1038/s42003-020-01223-6

Publication date: September 16, 2020

PMID: 32939018

LSD1 represses a neonatal/reparative gene program in adult intestinal epithelium.

Zwiggelaar RT, Lindholm HT, Fosslie M, Terndrup Pedersen M, Ohta Y, Díez-Sánchez A, Martín-Alonso M, Ostrop J, Matano M, Parmar N, Kvaløy E, Spanjers RR, Nazmi K, Rye M, Drabløs F, Arrowsmith C, Arne Dahl J, Jensen KB, Sato T, Oudhoff MJ

Sci Adv. 6(37):. doi: 10.1126/sciadv.abc0367

Publication date: September 13, 2020

PMID: 32917713

Nanopore Enzymology to Study Protein Kinases and Their Inhibition by Small Molecules.

Harrington L, Alexander LT, Knapp S, Bayley H

Methods Mol. Biol.. 2186:95-114. doi: 10.1007/978-1-0716-0806-7_8

Publication date: September 13, 2020

PMID: 32918732

What Are the Odds of Finding a COVID-19 Drug from a Lab Repurposing Screen?

Edwards A

J Chem Inf Model. doi: 10.1021/acs.jcim.0c00861

Publication date: September 11, 2020

PMID: 32914973

Ten simple rules for open human health research.

Bafeta A, Bobe J, Clucas J, Gonsalves PP, Gruson-Daniel C, Hudson KL, Klein A, Krishnakumar A, McCollister-Slipp A, Lindner AB, Misevic D, Naslund JA, Nebeker C, Nikolaidis A, Pasquetto I, Sanchez G, Schapira M, Scheininger T, Schoeller F, Sólon Heinsfeld A, Taddei F

PLoS Comput. Biol.. 16(9):e1007846. doi: 10.1371/journal.pcbi.1007846

Publication date: September 4, 2020

PMID: 32881878

Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures.

Baker LM, Aimon A, Murray JB, Surgenor AE, Matassova N, Roughley SD, Collins PM, Krojer T, von Delft F, Hubbard RE

Commun Chem. 3(1):122. doi: 10.1038/s42004-020-00367-0

Publication date: September 2, 2020

PMID: 36703375

Atg8-Family Proteins-Structural Features and Molecular Interactions in Autophagy and Beyond

Nicole Wesch, Vladimir Kirkin, Vladimir V Rogov

Cells. 9(9):. doi: 10.3390/cells9092008

Publication date: September 1, 2020

PMID: 32882854

Structural basis for histone variant H3tK27me3 recognition by PHF1 and PHF19.

Dong C, Nakagawa R, Oyama K, Yamamoto Y, Zhang W, Dong A, Li Y, Yoshimura Y, Kamiya H, Nakayama JI, Ueda J, Min J

Elife. 9:. doi: 10.7554/eLife.58675

Publication date: September 1, 2020

PMID: 32869745

Inhibition of histone H3K27 demethylases inactivates brachyury (TBXT) and promotes chordoma cell death.

Cottone L, Cribbs AP, Khandelwal G, Wells G, Ligammari L, Philpott M, Tumber A, Lombard P, Hookway ES, Szommer T, Johansson C, Brennan PE, Pillay N, Jenner RG, Oppermann U, Flanagan AM

Cancer Res.. doi: 10.1158/0008-5472.CAN-20-1387

Publication date: August 27, 2020

PMID: 32855205

Aminothiazolones as potent, selective and cell active inhibitors of the PIM kinase family.

Quevedo CE, Bataille CJR, Byrne S, Durbin M, Elkins J, Guillermo A, Jones AM, Knapp S, Nadali A, Walker RG, Wilkinson IVL, Wynne GM, Davies SG, Russell AJ

Bioorg Med Chem. 28(22):115724. doi: 10.1016/j.bmc.2020.115724

Publication date: August 26, 2020

PMID: 33128909

Optimization of pyrazolo[1,5-a]pyrimidines lead to the identification of a highly selective casein kinase 2 inhibitor.

Krämer A, Kurz CG, Berger BT, Celik IE, Tjaden A, Greco FA, Knapp S, Hanke T

Eur J Med Chem. 208:112770. doi: 10.1016/j.ejmech.2020.112770

Publication date: August 23, 2020

PMID: 32883634

GLUT1 inhibition blocks growth of RB1-positive triple negative breast cancer.

Wu Q, Ba-Alawi W, Deblois G, Cruickshank J, Duan S, Lima-Fernandes E, Haight J, Tonekaboni SAM, Fortier AM, Kuasne H, McKee TD, Mahmoud H, Kushida M, Cameron S, Dogan-Artun N, Chen W, Nie Y, Zhang LX, Vellanki RN, Zhou S, Prinos P, Wouters BG, Dirks PB, Done SJ, Park M, Cescon DW, Haibe-Kains B, Lupien M, Arrowsmith CH

Nat Commun. 11(1):4205. doi: 10.1038/s41467-020-18020-8

Publication date: August 21, 2020

PMID: 32826891

Selective targeting of the αC and DFG-out pocket in p38 MAPK.

Röhm S, Schröder M, Dwyer JE, Widdowson CS, Chaikuad A, Berger BT, Joerger AC, Krämer A, Harbig J, Dauch D, Kudolo M, Laufer S, Bagley MC, Knapp S

Eur J Med Chem. 208:112721. doi: 10.1016/j.ejmech.2020.112721

Publication date: August 20, 2020

PMID: 33035818

Deliberately Losing Control of C-H Activation Processes in the Design of Small Molecule Fragment Arrays Targeting Peroxisomal Metabolism.

Kahn Tareque R, Hassell-Hart S, Krojer T, Bradley A, Velupillai S, Talon R, Fairhead M, Day IJ, Bala K, Felix R, Kemmitt P, Brennan P, von Delft F, Díaz Sáez L, Spencer J, Huber K

ChemMedChem. doi: 10.1002/cmdc.202000543

Publication date: August 18, 2020

PMID: 32812371

A novel screening approach comparing kinase activity of small molecule inhibitors with similar molecular structures and distinct biologic effects in triple-negative breast cancer to identify targetable signaling pathways.

Matossian MD, Burks HE, Elliott S, Hoang VT, Zuercher WJ, Wells C, Drewry DH, Kapadia N, Chang T, Yan T, Windsor GO, Nguyen K, Fang F, Nephew KP, Buechlein A, Rusch DB, Sabol RA, Ucar DA, Zabaleta J, Miele L, Bunnell BA, Collins-Burow BM, Burow ME

Anticancer Drugs. 31(8):759-775. doi: 10.1097/CAD.0000000000000962

Publication date: August 17, 2020

PMID: 32796402

Potent antiviral activity of novel multi-substituted 4-anilinoquin(az)olines.

Saul S, Pu SY, Zuercher WJ, Einav S, Asquith CRM

Bioorg. Med. Chem. Lett.. 30(16):127284. doi: 10.1016/j.bmcl.2020.127284

Publication date: August 15, 2020

PMID: 32631507

Generation and validation of recombinant antibodies to study human aminoacyl tRNA synthetases.

Preger C, Wigren E, Ossipova E, Marks C, Lengqvist J, Hofström C, Andersson O, Jakobsson PJ, Gräslund S, Persson H

J. Biol. Chem.. doi: 10.1074/jbc.RA120.012893

Publication date: August 14, 2020

PMID: 32817337

Mining Public Domain Data to Develop Selective DYRK1A Inhibitors.

Henderson SH, Sorrell F, Bennett J, Hanley MT, Robinson S, Hopkins Navratilova I, Elkins JM, Ward SE

ACS Med Chem Lett. 11(8):1620-1626. doi: 10.1021/acsmedchemlett.0c00279

Publication date: August 13, 2020

PMID: 32832032

Nucleotide Binding, Evolutionary Insights, and Interaction Partners of the Pseudokinase Unc-51-like Kinase 4.

Preuss F, Chatterjee D, Mathea S, Shrestha S, St-Germain J, Saha M, Kannan N, Raught B, Rottapel R, Knapp S

Structure. doi: 10.1016/j.str.2020.07.016

Publication date: August 13, 2020

PMID: 32814032

DFG-1 residue controls inhibitor binding mode and affinity providing a basis for rational design of kinase inhibitor selectivity.

Schröder M, Bullock AN, Fedorov O, Bracher F, Chaikuad A, Knapp S

J. Med. Chem.. doi: 10.1021/acs.jmedchem.0c00898

Publication date: August 12, 2020

PMID: 32787076

Leveraging an Open Science Drug Discovery Model to Develop CNS Penetrant ALK2 Inhibitors for the Treatment of Diffuse Intrinsic Pontine Glioma.

Smil D, Wong JF, Williams E, Adamson R, Howarth A, McLeod D, Mamai A, Kim S, Wilson B, Kiyota T, Aman A, Owen J, Poda G, Horiuchi K, Kuznetsova E, Ma H, Hamblin JN, Cramp S, Roberts O, Edwards AM, Uehling D, Al-Awar R, Bullock AN, O'Meara J, Isaac M

J. Med. Chem.. doi: 10.1021/acs.jmedchem.0c01199

Publication date: August 11, 2020

PMID: 32787083

Comparative structural analyses and nucleotide-binding characterization of the four KH domains of FUBP1.

Ni X, Knapp S, Chaikuad A

Sci Rep. 10(1):13459. doi: 10.1038/s41598-020-69832-z

Publication date: August 10, 2020

PMID: 32778776

LOTUS domain is a novel class of G-rich and G-quadruplex RNA binding domain.

Ding D, Wei C, Dong K, Liu J, Stanton A, Xu C, Min J, Hu J, Chen C

Nucleic Acids Res.. doi: 10.1093/nar/gkaa652

Publication date: August 7, 2020

PMID: 32766792

Catalytic Domain Plasticity of MKK7 Reveals Structural Mechanisms of Allosteric Activation and Diverse Targeting Opportunities.

Schröder M, Tan L, Wang J, Liang Y, Gray NS, Knapp S, Chaikuad A

Cell Chem Biol. doi: 10.1016/j.chembiol.2020.07.014

Publication date: August 4, 2020

PMID: 32783966

Synergistic drug combinations and machine learning for drug repurposing in chordoma.

Anderson E, Havener TM, Zorn KM, Foil DH, Lane TR, Capuzzi SJ, Morris D, Hickey AJ, Drewry DH, Ekins S

Sci Rep. 10(1):12982. doi: 10.1038/s41598-020-70026-w

Publication date: July 31, 2020

PMID: 32737414

The SNM1A DNA repair nuclease.

Baddock HT, Yosaatmadja Y, Newman JA, Schofield CJ, Gileadi O, McHugh PJ

DNA Repair (Amst.). 95:102941. doi: 10.1016/j.dnarep.2020.102941

Publication date: July 31, 2020

PMID: 32866775

Dataset Augmentation Allows Deep Learning-Based Virtual Screening To Better Generalize To Unseen Target Classes, And Highlight Important Binding Interactions.

Scantlebury J, Brown N, von Delft F, Deane CM

J Chem Inf Model. doi: 10.1021/acs.jcim.0c00263

Publication date: July 23, 2020

PMID: 32701288

Early-infantile onset epilepsy and developmental delay caused by bi-allelic GAD1 variants.

Neuray C, Maroofian R, Scala M, Sultan T, Pai GS, Mojarrad M, El Khashab H, deHoll L, Yue W, Alsaif HS, Zanetti MN, Bello O, Person R, Eslahi A, Khazaei Z, Feizabadi MH, Efthymiou S, El-Bassyouni HT, Soliman DR, Tekes S, Ozer L, Baltaci V, Khan S, Beetz C, Amr KS, Salpietro V, Jamshidi Y, Alkuraya FS, Houlden H

Brain. doi: 10.1093/brain/awaa178

Publication date: July 23, 2020

PMID: 32705143