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Figure 8
Overview of common fragment-binding modes and options for fragment expansion and merging. Nsp1NTD is shown as a grey cartoon and fragments are shown as sticks. Fragments from the F2X-Entry Screen are shown in blue and fragments from the KIT library are shown in green. Individual amino acids are shown as sticks. Dashed black lines indicate hydrogen bonds. (a) Common binding mode of two-ringed fragments identified in this study (blue and green sticks) and previous studies (orange sticks; PDB entries 8ays, 8crf and 8crm). (b, c, d) Options for fragment expansion within the hydrophobic pocket of Nsp1NTD. Spheres indicate functional groups and arrows show the direction in which these groups would allow fragment expansion. (e)–(h) Possibilities for fragment merging. Red sticks, fragment identified in Ma et al. (2024View full citation) (PDB entry 8rf3); light blue sticks, fragment identified in Borsatto et al. (2022View full citation) (PDB entry 8a4y),

Journal logoSTRUCTURAL
BIOLOGY
ISSN: 2059-7983
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