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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DOI10.2210/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
Mirzadegan, T.,Damm-Ganamet, K.L. (登録日: 2018-12-20, 公開日: 2019-03-13, 最終更新日: 2023-10-11)
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: 30817167
DOI: 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)
構造検証レポート
Validation report summary of 6nfh
検証レポート(詳細版)ダウンロードをダウンロード

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件を2025-07-16に公開中

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