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Fragment Binding to the Nsp3 Macrodomain of SARS-CoV-2 Identified Through Crystallographic Screening and Computational Docking.
Schuller M, Correy GJ, Gahbauer S, Fearon D, Wu T, Díaz RE, Young ID, Martins LC, Smith DH, Schulze-Gahmen U, Owens TW, Deshpande I, Merz GE, Thwin AC, Biel JT, Peters JK, Moritz M, Herrera N, Kratochvil HT; QCRG Structural Biology Consortium; Aimon A, Bennett JM, Neto JB, Cohen AE, Dias A, Douangamath A, Dunnett L, Fedorov O, Ferla MP, Fuchs M, Gorrie-Stone TJ, Holton JM, Johnson MG, Krojer T, Meigs G, Powell AJ; Johannes Gregor Matthias Rack; Rangel VL, Russi S, Skyner RE, Smith CA, Soares AS, Wierman JL, Zhu K, Jura N, Ashworth A, Irwin J, Thompson MC, Gestwicki JE, von Delft F, Shoichet BK, Fraser JS, Ahel I. Schuller M, et al. Among authors: fearon d. bioRxiv [Preprint]. 2020 Nov 24:2020.11.24.393405. doi: 10.1101/2020.11.24.393405. bioRxiv. 2020. Update in: Sci Adv. 2021 Apr 14;7(16):eabf8711. doi: 10.1126/sciadv.abf8711 PMID: 33269349 Free PMC article. Updated. Preprint.
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. Douangamath A, et al. Among authors: fearon d. Nat Commun. 2020 Oct 7;11(1):5047. doi: 10.1038/s41467-020-18709-w. Nat Commun. 2020. PMID: 33028810 Free PMC article.
Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Schuller M, Correy GJ, Gahbauer S, Fearon D, Wu T, Díaz RE, Young ID, Carvalho Martins L, Smith DH, Schulze-Gahmen U, Owens TW, Deshpande I, Merz GE, Thwin AC, Biel JT, Peters JK, Moritz M, Herrera N, Kratochvil HT; QCRG Structural Biology Consortium; Aimon A, Bennett JM, Brandao Neto J, Cohen AE, Dias A, Douangamath A, Dunnett L, Fedorov O, Ferla MP, Fuchs MR, Gorrie-Stone TJ, Holton JM, Johnson MG, Krojer T, Meigs G, Powell AJ, Rack JGM, Rangel VL, Russi S, Skyner RE, Smith CA, Soares AS, Wierman JL, Zhu K, O'Brien P, Jura N, Ashworth A, Irwin JJ, Thompson MC, Gestwicki JE, von Delft F, Shoichet BK, Fraser JS, Ahel I. Schuller M, et al. Among authors: fearon d. Sci Adv. 2021 Apr 14;7(16):eabf8711. doi: 10.1126/sciadv.abf8711. Print 2021 Apr. Sci Adv. 2021. PMID: 33853786 Free PMC article.
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. Bajusz D, et al. Among authors: fearon d. Nat Commun. 2021 May 27;12(1):3201. doi: 10.1038/s41467-021-23443-y. Nat Commun. 2021. PMID: 34045440 Free PMC article.
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. Douangamath A, et al. Among authors: fearon d. J Vis Exp. 2021 May 29;(171). doi: 10.3791/62414. J Vis Exp. 2021. PMID: 34125095
A Crystallographic Snapshot of SARS-CoV-2 Main Protease Maturation Process.
Noske GD, Nakamura AM, Gawriljuk VO, Fernandes RS, Lima GMA, Rosa HVD, Pereira HD, Zeri ACM, Nascimento AFZ, Freire MCLC, Fearon D, Douangamath A, von Delft F, Oliva G, Godoy AS. Noske GD, et al. Among authors: fearon d. J Mol Biol. 2021 Sep 3;433(18):167118. doi: 10.1016/j.jmb.2021.167118. Epub 2021 Jun 24. J Mol Biol. 2021. PMID: 34174328 Free PMC article. Review.
SARS-CoV-2 infects the human kidney and drives fibrosis in kidney organoids.
Jansen J, Reimer KC, Nagai JS, Varghese FS, Overheul GJ, de Beer M, Roverts R, Daviran D, Fermin LAS, Willemsen B, Beukenboom M, Djudjaj S, von Stillfried S, van Eijk LE, Mastik M, Bulthuis M, Dunnen WD, van Goor H, Hillebrands JL, Triana SH, Alexandrov T, Timm MC, van den Berge BT, van den Broek M, Nlandu Q, Heijnert J, Bindels EMJ, Hoogenboezem RM, Mooren F, Kuppe C, Miesen P, Grünberg K, Ijzermans T, Steenbergen EJ, Czogalla J, Schreuder MF, Sommerdijk N, Akiva A, Boor P, Puelles VG, Floege J, Huber TB; COVID Moonshot consortium; van Rij RP, Costa IG, Schneider RK, Smeets B, Kramann R. Jansen J, et al. Cell Stem Cell. 2022 Feb 3;29(2):217-231.e8. doi: 10.1016/j.stem.2021.12.010. Epub 2021 Dec 25. Cell Stem Cell. 2022. PMID: 35032430 Free PMC article.
Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 Macrodomain of SARS-CoV-2.
Gahbauer S, Correy GJ, Schuller M, Ferla MP, Doruk YU, Rachman M, Wu T, Diolaiti M, Wang S, Neitz RJ, Fearon D, Radchenko D, Moroz Y, Irwin JJ, Renslo AR, Taylor JC, Gestwicki JE, von Delft F, Ashworth A, Ahel I, Shoichet BK, Fraser JS. Gahbauer S, et al. Among authors: fearon d. bioRxiv [Preprint]. 2022 Jul 28:2022.06.27.497816. doi: 10.1101/2022.06.27.497816. bioRxiv. 2022. Update in: Proc Natl Acad Sci U S A. 2023 Jan 10;120(2):e2212931120. doi: 10.1073/pnas.2212931120 PMID: 35794891 Free PMC article. Updated. Preprint.
296 results