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Combined crystallographic fragment screening and deep mutational scanning enable discovery of Zika virus NS2B-NS3 protease inhibitors.

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Title: Combined crystallographic fragment screening and deep mutational scanning enable discovery of Zika virus NS2B-NS3 protease inhibitors.
Authors: Ni X; Centre for Medicines Discovery, University of Oxford, NDM research Building, Roosevelt Dr, Headington, Oxford, UK. xiaomin.ni@cmd.ox.ac.uk., Richardson RB; Department of Microbiology, Icahn School of Medicine at Mount Sinai, New York, NY, USA., Godoy AS; São Carlos Institute of Physics, University of São Paulo, Av. João Dagnone, São Carlos, 13563-120, Brazil., Ferla MP; Centre for Medicines Discovery, University of Oxford, NDM research Building, Roosevelt Dr, Headington, Oxford, UK., Kikawa C; Medical Scientist Training Program, University of Washington, Seattle, WA, USA.; Department of Genome Sciences, University of Washington, Seattle, WA, USA.; Division of Basic Sciences, Fred Hutch Cancer Center, Seattle, WA, USA., Scheen J; Open Molecular Software Foundation, Davis, CA, 95618, USA., Hannon WW; Division of Basic Sciences, Computational Biology Program, and Vaccine and Infectious Disease Division, Fred Hutchinson Cancer Center, Seattle, WA, USA.; Molecular and Cellular Biology Graduate Program, University of Washington, Seattle, WA, USA., Capkin E; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, Oxfordshire, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot, UK., Lahav N; The Wohl Drug Discovery Institute of the Nancy and Stephen Grand Israel National Center for Personalized Medicine, Weizmann Institute of Science, Rehovot, 7610001, Israel., Balcomb BH; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, Oxfordshire, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot, UK., Marples PG; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, Oxfordshire, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot, UK., Fairhead M; Centre for Medicines Discovery, University of Oxford, NDM research Building, Roosevelt Dr, Headington, Oxford, UK., Wang S; Centre for Medicines Discovery, University of Oxford, NDM research Building, Roosevelt Dr, Headington, Oxford, UK., Williams EP; Centre for Medicines Discovery, University of Oxford, NDM research Building, Roosevelt Dr, Headington, Oxford, UK., Tomlinson CWE; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, Oxfordshire, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot, UK., Aschenbrenner JC; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, Oxfordshire, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot, UK., Lithgo RM; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, Oxfordshire, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot, UK., Winokan M; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, Oxfordshire, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot, UK., Giroud C; Centre for Medicines Discovery, University of Oxford, NDM research Building, Roosevelt Dr, Headington, Oxford, UK., Dolci I; São Carlos Institute of Physics, University of São Paulo, Av. João Dagnone, São Carlos, 13563-120, Brazil., Fernandes RS; São Carlos Institute of Physics, University of São Paulo, Av. João Dagnone, São Carlos, 13563-120, Brazil., Oliva G; São Carlos Institute of Physics, University of São Paulo, Av. João Dagnone, São Carlos, 13563-120, Brazil., Chandran AV; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, Oxfordshire, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot, UK., Xavier MA; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, Oxfordshire, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot, UK., Walsh MA; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, Oxfordshire, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot, UK., Thompson W; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, Oxfordshire, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot, UK., Bloom JD; Division of Basic Sciences, Fred Hutch Cancer Center, Seattle, WA, USA.; Howard Hughes Medical Institute, Seattle, WA, USA., Kenton NT; PostEra Inc, 1 Broadway, Cambridge, MA, 02142, USA., Lee AA; PostEra Inc, 1 Broadway, Cambridge, MA, 02142, USA., von Delft A; Centre for Medicines Discovery, University of Oxford, NDM research Building, Roosevelt Dr, Headington, Oxford, UK., Barr H; The Wohl Drug Discovery Institute of the Nancy and Stephen Grand Israel National Center for Personalized Medicine, Weizmann Institute of Science, Rehovot, 7610001, Israel., Kirkegaard K; Department of Genetics, Stanford University, Palo Alto, CA, USA.; Department of Microbiology and Immunology, Stanford University, Palo Alto, CA, USA., Koekemoer L; Centre for Medicines Discovery, University of Oxford, NDM research Building, Roosevelt Dr, Headington, Oxford, UK., Fearon D; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, Oxfordshire, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot, UK., Evans MJ; Department of Microbiology, Icahn School of Medicine at Mount Sinai, New York, NY, USA. matthew.evans@mssm.edu., von Delft F; Centre for Medicines Discovery, University of Oxford, NDM research Building, Roosevelt Dr, Headington, Oxford, UK. frank.vondelft@cmd.ox.ac.uk.; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, Oxfordshire, UK. frank.vondelft@cmd.ox.ac.uk.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot, UK. frank.vondelft@cmd.ox.ac.uk.; Department of Biochemistry, University of Johannesburg, Auckland Park, Johannesburg, South Africa. frank.vondelft@cmd.ox.ac.uk.
Source: Nature communications [Nat Commun] 2025 Oct 08; Vol. 16 (1), pp. 8930. Date of Electronic Publication: 2025 Oct 08.
Publication Type: Journal Article
Journal Info: Publisher: Nature Pub. Group Country of Publication: England NLM ID: 101528555 Publication Model: Electronic Cited Medium: Internet ISSN: 2041-1723 (Electronic) Linking ISSN: 20411723 NLM ISO Abbreviation: Nat Commun Subsets: MEDLINE
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  Data: Combined crystallographic fragment screening and deep mutational scanning enable discovery of Zika virus NS2B-NS3 protease inhibitors.
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João Dagnone, São Carlos, 13563-120, Brazil.<br /><searchLink fieldCode="AU" term="%22Chandran+AV%22">Chandran AV</searchLink>; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, Oxfordshire, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot, UK.<br /><searchLink fieldCode="AU" term="%22Xavier+MA%22">Xavier MA</searchLink>; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, Oxfordshire, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot, UK.<br /><searchLink fieldCode="AU" term="%22Walsh+MA%22">Walsh MA</searchLink>; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, Oxfordshire, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot, UK.<br /><searchLink fieldCode="AU" term="%22Thompson+W%22">Thompson W</searchLink>; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, Oxfordshire, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot, UK.<br /><searchLink fieldCode="AU" term="%22Bloom+JD%22">Bloom JD</searchLink>; Division of Basic Sciences, Fred Hutch Cancer Center, Seattle, WA, USA.; Howard Hughes Medical Institute, Seattle, WA, USA.<br /><searchLink fieldCode="AU" term="%22Kenton+NT%22">Kenton NT</searchLink>; PostEra Inc, 1 Broadway, Cambridge, MA, 02142, USA.<br /><searchLink fieldCode="AU" term="%22Lee+AA%22">Lee AA</searchLink>; PostEra Inc, 1 Broadway, Cambridge, MA, 02142, USA.<br /><searchLink fieldCode="AU" term="%22von+Delft+A%22">von Delft A</searchLink>; Centre for Medicines Discovery, University of Oxford, NDM research Building, Roosevelt Dr, Headington, Oxford, UK.<br /><searchLink fieldCode="AU" term="%22Barr+H%22">Barr H</searchLink>; The Wohl Drug Discovery Institute of the Nancy and Stephen Grand Israel National Center for Personalized Medicine, Weizmann Institute of Science, Rehovot, 7610001, Israel.<br /><searchLink fieldCode="AU" term="%22Kirkegaard+K%22">Kirkegaard K</searchLink>; Department of Genetics, Stanford University, Palo Alto, CA, USA.; Department of Microbiology and Immunology, Stanford University, Palo Alto, CA, USA.<br /><searchLink fieldCode="AU" term="%22Koekemoer+L%22">Koekemoer L</searchLink>; Centre for Medicines Discovery, University of Oxford, NDM research Building, Roosevelt Dr, Headington, Oxford, UK.<br /><searchLink fieldCode="AU" term="%22Fearon+D%22">Fearon D</searchLink>; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, Oxfordshire, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot, UK.<br /><searchLink fieldCode="AU" term="%22Evans+MJ%22">Evans MJ</searchLink>; Department of Microbiology, Icahn School of Medicine at Mount Sinai, New York, NY, USA. matthew.evans@mssm.edu.<br /><searchLink fieldCode="AU" term="%22von+Delft+F%22">von Delft F</searchLink>; Centre for Medicines Discovery, University of Oxford, NDM research Building, Roosevelt Dr, Headington, Oxford, UK. frank.vondelft@cmd.ox.ac.uk.; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, Oxfordshire, UK. frank.vondelft@cmd.ox.ac.uk.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot, UK. frank.vondelft@cmd.ox.ac.uk.; Department of Biochemistry, University of Johannesburg, Auckland Park, Johannesburg, South Africa. frank.vondelft@cmd.ox.ac.uk.
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