7vhe

Crystal structure of the STX2a complexed with RRRA peptide

spinqualitylabelsall models 7vhe, resolution 1.90Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 7vhe is a 7 chain structure with sequence from Escherichia coli and Synthetic construct. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Method: X-ray diffraction, Resolution 1.9Å Ligands: 1PS, GOL, NH2 Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Function Q7DI68_ECO57 Publication Abstract from PubMed Shiga toxin (Stx), a major virulence factor of enterohemorrhagic Escherichia coli (EHEC), can cause fatal systemic complications. Recently, we identified a potent inhibitory peptide that binds to the catalytic A-subunit of Stx. Here, using biochemical structural analysis and X-ray crystallography, we determined a minimal essential peptide motif that occupies the catalytic cavity and is required for binding to the A-subunit of Stx2a, a highly virulent Stx subtype. Molecular dynamics simulations also identified the same motif and allowed determination of a unique pharmacophore for A-subunit binding. Notably, a series of synthetic peptides containing the motif efficiently inhibit Stx2a. In addition, pharmacophore screening and subsequent docking simulations ultimately identified nine Stx2a-interacting molecules out of a chemical compound database consisting of over 7,400,000 molecules. Critically, one of these molecules markedly inhibits Stx2a both in vitro and in vivo, clearly demonstrating the significance of the pharmacophore for identifying therapeutic agents against EHEC infection. A unique peptide-based pharmacophore identifies an inhibitory compound against the A-subunit of Shiga toxin.,Watanabe-Takahashi M, Senda M, Yoshino R, Hibino M, Hama S, Terada T, Shimizu K, Senda T, Nishikawa K Sci Rep. 2022 Jul 6;12(1):11443. doi: 10.1038/s41598-022-15316-1. PMID:35794188 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine. See Also Shiga toxin 3D structures

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