6NFH
BTK in complex with inhibitor 8-(2,3-dihydro-1H-inden-5-yl)-2-({4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}amino)-5,8-dihydropteridine-6,7-dione
6NFH の概要
エントリーDOI | 10.2210/pdb6nfh/pdb |
分子名称 | Tyrosine-protein kinase BTK, 8-(2,3-dihydro-1H-inden-5-yl)-2-({4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}amino)-5,8-dihydropteridine-6,7-dione, 1,2-ETHANEDIOL, ... (4 entities in total) |
機能のキーワード | bruton tyrosine kinase, btk, kinase, btk inhibitor, transferase-transferase inhibitor complex, transferase/transferase inhibitor |
由来する生物種 | Homo sapiens (Human) |
タンパク質・核酸の鎖数 | 1 |
化学式量合計 | 32459.23 |
構造登録者 | |
主引用文献 | Damm-Ganamet, K.L.,Arora, N.,Becart, S.,Edwards, J.P.,Lebsack, A.D.,McAllister, H.M.,Nelen, M.I.,Rao, N.L.,Westover, L.,Wiener, J.J.M.,Mirzadegan, T. Accelerating Lead Identification by High Throughput Virtual Screening: Prospective Case Studies from the Pharmaceutical Industry. J.Chem.Inf.Model., 59:2046-2062, 2019 Cited by PubMed Abstract: At the onset of a drug discovery program, the goal is to identify novel compounds with appropriate chemical features that can be taken forward as lead series. Here, we describe three prospective case studies, Bruton Tyrosine Kinase (BTK), RAR-Related Orphan Receptor γ t (RORγt), and Human Leukocyte Antigen DR isotype (HLA-DR) to illustrate the positive impact of high throughput virtual screening (HTVS) on the successful identification of novel chemical series. Each case represents a project with a varying degree of difficulty due to the amount of structural and ligand information available internally or in the public domain to utilize in the virtual screens. We show that HTVS can be effectively employed to identify a diverse set of potent hits for each protein system even when the gold standard, high resolution structural data or ligand binding data for benchmarking, is not available. PubMed: 30817167DOI: 10.1021/acs.jcim.8b00941 主引用文献が同じPDBエントリー |
実験手法 | X-RAY DIFFRACTION (1.4 Å) |
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