4lrg | pdb_00004lrg

Structure of BRD4 bromodomain 1 with a dimethyl thiophene isoxazole azepine carboxamide

spinqualitylabelsall models 4lrg, resolution 2.21Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 4lrg is a 1 chain structure with sequence from Human. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Ligands: 1XB Related: 4lr6 Gene: BRD4, BRD4_HUMAN, HUNK1 (HUMAN) Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Disease [BRD4_HUMAN] Note=A chromosomal aberration involving BRD4 is found in a rare, aggressive, and lethal carcinoma arising in midline organs of young people. Translocation t(15;19)(q14;p13) with NUT which produces a BRD4-NUT fusion protein. Function [BRD4_HUMAN] Plays a role in a process governing chromosomal dynamics during mitosis (By similarity). Publication Abstract from PubMed The identification of a novel series of small molecule BET inhibitors is described. Using crystallographic binding modes of an amino-isoxazole fragment and known BET inhibitors, a structure-based drug design effort lead to a novel isoxazole azepine scaffold. This scaffold showed good potency in biochemical and cellular assays and oral activity in an in vivo model of BET inhibition. Discovery, Design, and Optimization of Isoxazole Azepine BET Inhibitors.,Gehling VS, Hewitt MC, Vaswani RG, Leblanc Y, Cote A, Nasveschuk CG, Taylor AM, Harmange JC, Audia JE, Pardo E, Joshi S, Sandy P, Mertz JA, Sims RJ 3rd, Bergeron L, Bryant BM, Bellon S, Poy F, Jayaram H, Sankaranarayanan R, Yellapantula S, Bangalore Srinivasamurthy N, Birudukota S, Albrecht BK ACS Med Chem Lett. 2013 Jul 16;4(9):835-40. doi: 10.1021/ml4001485. eCollection, 2013 Sep 12. PMID:24900758 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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