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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, 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: wierman jl. Sci Adv. 2021 Apr 14;7(16):eabf8711. doi: 10.1126/sciadv.abf8711. Print 2021 Apr. Sci Adv. 2021. PMID: 33853786 Free PMC article.
Mix-and-inject XFEL crystallography reveals gated conformational dynamics during enzyme catalysis.
Dasgupta M, Budday D, de Oliveira SHP, Madzelan P, Marchany-Rivera D, Seravalli J, Hayes B, Sierra RG, Boutet S, Hunter MS, Alonso-Mori R, Batyuk A, Wierman J, Lyubimov A, Brewster AS, Sauter NK, Applegate GA, Tiwari VK, Berkowitz DB, Thompson MC, Cohen AE, Fraser JS, Wall ME, van den Bedem H, Wilson MA. Dasgupta M, et al. Proc Natl Acad Sci U S A. 2019 Dec 17;116(51):25634-25640. doi: 10.1073/pnas.1901864116. Epub 2019 Dec 4. Proc Natl Acad Sci U S A. 2019. PMID: 31801874 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: wierman jl. 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.
Fixed-target serial oscillation crystallography at room temperature.
Wierman JL, Paré-Labrosse O, Sarracini A, Besaw JE, Cook MJ, Oghbaey S, Daoud H, Mehrabi P, Kriksunov I, Kuo A, Schuller DJ, Smith S, Ernst OP, Szebenyi DME, Gruner SM, Miller RJD, Finke AD. Wierman JL, et al. IUCrJ. 2019 Feb 23;6(Pt 2):305-316. doi: 10.1107/S2052252519001453. eCollection 2019 Mar 1. IUCrJ. 2019. PMID: 30867928 Free PMC article.
Determination of crystallographic intensities from sparse data.
Ayyer K, Philipp HT, Tate MW, Wierman JL, Elser V, Gruner SM. Ayyer K, et al. Among authors: wierman jl. IUCrJ. 2015 Jan 1;2(Pt 1):29-34. doi: 10.1107/S2052252514022313. eCollection 2015 Jan 1. IUCrJ. 2015. PMID: 25610625 Free PMC article.
15 results