7gs4

Crystal structure of SARS-CoV-2 main protease in complex with cpd-27

spinqualitylabelsall models 7gs4, resolution 1.86Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 7gs4 is a 2 chain structure with sequence from Severe acute respiratory syndrome coronavirus 2. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Method: X-ray diffraction, Resolution 1.86Å Ligands: CL, DMS, NA, SO4, XZ6 Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Publication Abstract from PubMed To identify starting points for therapeutics targeting SARS-CoV-2, the Paul Scherrer Institute and Idorsia decided to collaboratively perform an X-ray crystallographic fragment screen against its main protease. Fragment-based screening was carried out using crystals with a pronounced open conformation of the substrate-binding pocket. Of 631 soaked fragments, a total of 29 hits bound either in the active site (24 hits), a remote binding pocket (three hits) or at crystal-packing interfaces (two hits). Notably, two fragments with a pose that was sterically incompatible with a more occluded crystal form were identified. Two isatin-based electrophilic fragments bound covalently to the catalytic cysteine residue. The structures also revealed a surprisingly strong influence of the crystal form on the binding pose of three published fragments used as positive controls, with implications for fragment screening by crystallography. Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket.,Huang CY, Metz A, Lange R, Artico N, Potot C, Hazemann J, Muller M, Dos Santos M, Chambovey A, Ritz D, Eris D, Meyer S, Bourquin G, Sharpe M, Mac Sweeney A Acta Crystallogr D Struct Biol. 2024 Feb 1;80(Pt 2):123-136. doi: , 10.1107/S2059798324000329. Epub 2024 Jan 30. PMID:38289714 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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