5kv8

Crystal structure of a hPIV haemagglutinin-neuraminidase-inhibitor complex

spinqualitylabelsall models 5kv8, resolution 1.95Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 5kv8 is a 2 chain structure with sequence from Human respirovirus 3. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Method: X-ray diffraction, Resolution 1.949Å Ligands: 6Y6, BMA, CA, CIT, EDO, GOL, MAN, NDG, SO4 Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Function G8G134_9MONO Publication Abstract from PubMed Human parainfluenza viruses represent a leading cause of lower respiratory tract disease in children, with currently no available approved drug or vaccine. The viral surface glycoprotein haemagglutinin-neuraminidase (HN) represents an ideal antiviral target. Herein, we describe the first structure-based study on the rearrangement of key active site amino acid residues by an induced opening of the 216-loop, through the accommodation of appropriately functionalised neuraminic acid-based inhibitors. We discovered that the rearrangement is influenced by the degree of loop opening and is controlled by the neuraminic acid's C-4 substituent's size (large or small). In this study, we found that these rearrangements induce a butterfly effect of paramount importance in HN inhibitor design and define criteria for the ideal substituent size in two different categories of HN inhibitors and provide novel structural insight into the druggable viral HN protein. The impact of the butterfly effect on human parainfluenza virus haemagglutinin-neuraminidase inhibitor design.,Dirr L, El-Deeb IM, Chavas LMG, Guillon P, Itzstein MV Sci Rep. 2017 Jul 3;7(1):4507. doi: 10.1038/s41598-017-04656-y. PMID:28674426 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine. See Also Hemagglutinin 3D structures

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