5wbe

COX-1:MOFEZOLAC COMPLEX STRUCTURE

spinqualitylabelsall models 5wbe, resolution 2.75Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 5wbe is a 2 chain structure with sequence from Ovis ammon aries. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Ligands: 63X, BOG, HEM, MAN, NAG Related: 5u6x Gene: PTGS1, COX1 (Ovis ammon aries) Activity: Prostaglandin-endoperoxide synthase, with EC number 1.14.99.1 Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Function [PGH1_SHEEP] May play an important role in regulating or promoting cell proliferation in some normal and neoplastically transformed cells. Publication Abstract from PubMed The diarylisoxazole molecular scaffold is found in several NSAIDs, especially those with high selectivity for COX-1. Here, we have determined the structural basis for COX-1 binding to two diarylisoxazoles: mofezolac, which is polar and ionizable, and 3-(5-chlorofuran-2-yl)-5-methyl-4-phenylisoxazole (P6) that has very low polarity. X-ray analysis of the crystal structures of COX-1 bound to mofezolac and 3-(5-chlorofuran-2-yl)-5-methyl-4-phenylisoxazole allowed the identification of specific binding determinants within the enzyme active site, relevant to generate structure/activity relationships for diarylisoxazole NSAIDs. Structural basis for selective inhibition of Cyclooxygenase-1 (COX-1) by diarylisoxazoles mofezolac and 3-(5-chlorofuran-2-yl)-5-methyl-4-phenylisoxazole (P6).,Cingolani G, Panella A, Perrone MG, Vitale P, Di Mauro G, Fortuna CG, Armen RS, Ferorelli S, Smith WL, Scilimati A Eur J Med Chem. 2017 Jun 24;138:661-668. doi: 10.1016/j.ejmech.2017.06.045. PMID:28710965 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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