9rqk

COXSACKIE B3 2C PROTEIN IN COMPLEX WITH COMPOUND 53

spinqualitylabelsall models 9rqk, resolution 1.72Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 9rqk is a 1 chain structure with sequence from Coxsackievirus B3. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Method: X-ray diffraction, Resolution 1.722Å Ligands: A1JIE, ZN Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Publication Abstract from PubMed There are currently no antiviral drugs available to treat or prevent life-threatening human non-poliovirus enterovirus infections, such as those caused by CV-B3, EV-A71 or EV-D68. Our aim is to develop novel inhibitors that target the non-structural ATPase/Helicase 2C protein, which is involved in the RNA replication process that is essential for enterovirus replication, among other functions. In this study, we describe the optimization of (S)-fluoxetine, a promising hit identified through drug repurposing that binds to an allosteric site on the CV-B3 2C ATPase domain. Our optimization process was guided by rational design, X-ray crystallographic structures, computational docking, and validation by enzyme and cell-based assays, leading to several new inhibitors, among which compound 53 (CV-B3 EC(50) = 0.5 muM and EV-D68 EC(50) = 0.4 muM), a novel anti-enterovirus with higher selectivity indexes than (S)-fluoxetine. New fluoxetine analogues as anti-enterovirus agents targeting 2C protein.,Khemiri S, Faucher MO, Bourg S, Attoumani-Madi S, Yaacoub C, Touret F, Farag M, Vitorino MF, Bonnet P, Vanelle P, Aci-Seche S, Coutard B, Barral K Eur J Med Chem. 2026 Mar 15;306:118621. doi: 10.1016/j.ejmech.2026.118621. Epub , 2026 Jan 28. PMID:41621223 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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