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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 DS, Moroz YS, 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: correy gj. Proc Natl Acad Sci U S A. 2023 Jan 10;120(2):e2212931120. doi: 10.1073/pnas.2212931120. Epub 2023 Jan 4. Proc Natl Acad Sci U S A. 2023. PMID: 36598939 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, 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: correy gj. 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.
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: correy gj. Sci Adv. 2021 Apr 14;7(16):eabf8711. doi: 10.1126/sciadv.abf8711. Print 2021 Apr. Sci Adv. 2021. PMID: 33853786 Free PMC article.
The Mac1 ADP-ribosylhydrolase is a Therapeutic Target for SARS-CoV-2.
Suryawanshi RK, Jaishankar P, Correy GJ, Rachman MM, O'Leary PC, Taha TY, Zapatero-Belinchón FJ, McCavittMalvido M, Doruk YU, Stevens MGV, Diolaiti ME, Jogalekar MP, Richards AL, Montano M, Rosecrans J, Matthay M, Togo T, Gonciarz RL, Gopalkrishnan S, Neitz RJ, Krogan NJ, Swaney DL, Shoichet BK, Ott M, Renslo AR, Ashworth A, Fraser JS. Suryawanshi RK, et al. Among authors: correy gj. bioRxiv [Preprint]. 2024 Aug 29:2024.08.08.606661. doi: 10.1101/2024.08.08.606661. bioRxiv. 2024. PMID: 39149230 Free PMC article. Preprint.
AcrIF11 is a potent CRISPR-specific ADP-ribosyltransferase encoded by phage and plasmid.
Chen DF, Roe LT, Li Y, Borges AL, Zhang JY, Babbar P, Maji S, Stevens MGV, Correy GJ, Diolaiti ME, Smith DH, Ashworth A, Stroud RM, Kelly MJS, Bondy-Denomy J, Fraser JS. Chen DF, et al. Among authors: correy gj. bioRxiv [Preprint]. 2024 Aug 26:2024.08.26.609590. doi: 10.1101/2024.08.26.609590. bioRxiv. 2024. PMID: 39253479 Free PMC article. Preprint.
Extensive exploration of structure activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment merging and active learning.
Correy GJ, Rachman M, Togo T, Gahbauer S, Doruk YU, Stevens M, Jaishankar P, Kelley B, Goldman B, Schmidt M, Kramer T, Ashworth A, Riley P, Shoichet BK, Renslo AR, Walters WP, Fraser JS. Correy GJ, et al. bioRxiv [Preprint]. 2024 Aug 26:2024.08.25.609621. doi: 10.1101/2024.08.25.609621. bioRxiv. 2024. PMID: 39253507 Free PMC article. Preprint.
23 results