4k6w

Crystal structure of Ad37 fiber knob in complex with trivalent sialic acid inhibitor ME0408

spinqualitylabelsall models 4k6w, resolution 1.50Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 4k6w is a 3 chain structure with sequence from Human adenovirus D37. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Ligands: 18D, 1P0, ACT, EDO, MG, ZN Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Function Q64823_9ADEN Publication Abstract from PubMed Adenovirus type 37 (Ad37) is one of the principal agents responsible for epidemic keratoconjunctivitis (EKC), a severe ocular infection that remains without any available treatment. Recently, a trivalent sialic acid derivative (, Angew. Chem. Int. Ed., 2011, , 6519) was shown to function as a highly potent inhibitor of Ad37, efficiently preventing the attachment of the virion to the host cells and subsequent infection. Here, new trivalent sialic acid derivatives were designed, synthesized and their inhibitory properties against Ad37 infection of the human corneal epithelial cells were investigated. In comparison to , the best compound () was found to be over three orders of magnitude more potent in a cell-attachment assay (IC50 = 1.4 nM) and about 140 times more potent in a cell-infection assay (IC50 = 2.9 nM). X-ray crystallographic analysis demonstrated a trivalent binding mode of all compounds to the Ad37 fiber knob. For the most potent compound ophthalmic toxicity in rabbits was investigated and it was concluded that repeated eye administration did not cause any adverse effects. Triazole linker-based trivalent sialic acid inhibitors of adenovirus type 37 infection of human corneal epithelial cells.,Caraballo R, Saleeb M, Bauer J, Liaci AM, Chandra N, Storm RJ, Frangsmyr L, Qian W, Stehle T, Arnberg N, Elofsson M Org Biomol Chem. 2015 Jul 16. PMID:26177934 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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