Mapping major SARS-CoV-2 drug targets and assessment of druggability using computational fragment screening: Identification of an allosteric small-molecule binding site on the Nsp13 helicase
Fig 7
Experimental structures from fragment screening confirm other Nsp5 Mpro “minor” binding sites successfully predicted.
The crystal structure of Nsp5 Mpro (6W63.pdb) is shown illustrating the reverse or “minor” binding surface using ribbon diagram with rainbow coloring (A) and is shown with a transparent gray surface in (B). Several crystal structures of other fragment ligands (5RFC.pdb, 5REE.pdb, 5REG.pdb) independently confirm the positions of the “minor” binding sites: Site 02, Site 11 and Site 23 pharmacophores shown in (C) and (D).