4LR6

Structure of BRD4 bromodomain 1 with a 3-methyl-4-phenylisoxazol-5-amine fragment

4LR6 の概要

• エントリーDOI: 10.2210/pdb4lr6/pdb
• 関連するPDBエントリー: 4LRG
• 分子名称: Bromodomain-containing protein 4, FORMIC ACID, 3-methyl-4-phenyl-1,2-oxazol-5-amine, ... (4 entities in total)
• 機能のキーワード: bet inhibitor, brd4 first bromodomain, transcription regulator-inhibitor complex, transcription regulator/inhibitor
• 由来する生物種: Homo sapiens (human)
• 細胞内の位置: Nucleus: O60885
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 15392.59

構造登録者

Jayaram, H.,Poy, F.,Gehling, V.,Hewitt, M.,Vaswani, R.,Leblanc, Y.,Cote, A.,Nasveschuk, C.,Taylor, A.,Harmange, J.-C.,Audia, J.,Pardo, E.,Joshi, S.,Sandy, P.,Mertz, J.,Sims, R.,Bergeron, L.,Bryant, B.,Ravichandran, S.,Yellapuntala, S.,Nandana, B.S.,Birudukota, S.,Albrecht, B.,Bellon, S. (登録日: 2013-07-19, 公開日: 2013-08-07, 最終更新日: 2023-09-20)

主引用文献

Gehling, V.S.,Hewitt, M.C.,Vaswani, R.G.,Leblanc, Y.,Cote, A.,Nasveschuk, C.G.,Taylor, A.M.,Harmange, J.C.,Audia, J.E.,Pardo, E.,Joshi, S.,Sandy, P.,Mertz, J.A.,Sims, R.J.,Bergeron, L.,Bryant, B.M.,Bellon, S.,Poy, F.,Jayaram, H.,Sankaranarayanan, R.,Yellapantula, S.,Bangalore Srinivasamurthy, N.,Birudukota, S.,Albrecht, B.K.
Discovery, Design, and Optimization of Isoxazole Azepine BET Inhibitors.
ACS Med Chem Lett, 4:835-840, 2013

PubMed Abstract: 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.

PubMed: 24900758
DOI: 10.1021/ml4001485

実験手法

X-RAY DIFFRACTION (1.29 Å)