5wkk | pdb_00005wkk

1.55 A resolution structure of MERS 3CL protease in complex with inhibitor GC813

spinqualitylabelsall models 5wkk, resolution 1.55Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 5wkk is a 1 chain structure with sequence from Mers. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Ligands: AW4, B3G, MG, PG4 Gene: orf1a (MERS) Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Publication Abstract from PubMed There are currently no approved vaccines or small molecule therapeutics available for the prophylaxis or treatment of Middle East Respiratory Syndrome coronavirus (MERS-CoV) infections. MERS-CoV 3CL protease is essential for viral replication; consequently, it is an attractive target that provides a potentially effective means of developing small molecule therapeutics for combatting MERS-CoV. We describe herein the structure-guided design and evaluation of a novel class of inhibitors of MERS-CoV 3CL protease that embody a piperidine moiety as a design element that is well-suited to exploiting favorable subsite binding interactions to attain optimal pharmacological activity and PK properties. The mechanism of action of the compounds and the structural determinants associated with binding were illuminated using X-ray crystallography. Structure-guided design of potent and permeable inhibitors of MERS coronavirus 3CL protease that utilize a piperidine moiety as a novel design element.,Galasiti Kankanamalage AC, Kim Y, Damalanka VC, Rathnayake AD, Fehr AR, Mehzabeen N, Battaile KP, Lovell S, Lushington GH, Perlman S, Chang KO, Groutas WC Eur J Med Chem. 2018 Mar 6;150:334-346. doi: 10.1016/j.ejmech.2018.03.004. PMID:29544147 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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