8fur | pdb_00008fur

Crystal structure of human IDO1 with compound 11

spinqualitylabelsall models 8fur, resolution 2.29Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 8fur is a 4 chain structure with sequence from Homo sapiens. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Ligands: Y9X Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Function I23O1_HUMAN Catalyzes the cleavage of the pyrrol ring of tryptophan and incorporates both atoms of a molecule of oxygen. Publication Abstract from PubMed Starting from the dialkylaniline indoleamine 2,3-dioxygenase 1 (IDO1) inhibitor lead 3 (IDO1 HeLa IC(50) = 7.0 nM), an iterative process of synthesis and screening led to cyclized analog 21 (IDO1 HeLa IC(50) = 3.6 nM) which maintained the high potency of 3 while addressing issues of lipophilicity, cytochrome P450 (CYP) inhibition, hERG (human potassium ion channel Kv11.1) inhibition, Pregnane X Receptor (PXR) transactivation, and oxidative metabolic stability. An x-ray crystal structure of a biaryl alkyl ether 11 bound to IDO1 was obtained. Consistent with our earlier results, compound 11 was shown to bind to the apo form of the enzyme. Synthesis and biological evaluation of biaryl alkyl ethers as inhibitors of IDO1.,Markwalder JA, Balog AJ, Williams DK, Nara SJ, Reddy R, Roy S, Kanyaboina Y, Li X, Johnston K, Fan Y, Lewis H, Marsilio F, Yan C, Critton D, Newitt JA, Traeger SC, Wu DR, Jure-Kunkel MN, Jayaraman L, Lin TA, Sinz MW, Hunt JT, Seitz SP Bioorg Med Chem Lett. 2023 Apr 11;88:129280. doi: 10.1016/j.bmcl.2023.129280. PMID:37054759 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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