6DI5

CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH COVALENT INHIBITOR

6DI5 の概要

• エントリーDOI: 10.2210/pdb6di5/pdb
• 関連するPDBエントリー: 6DI0 6DI3
• 分子名称: Tyrosine-protein kinase BTK, 2-(4-phenoxyphenoxy)-6-[(1S,4S)-5-propanoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxamide, DIMETHYL SULFOXIDE, ... (4 entities in total)
• 機能のキーワード: lead optimization, fragment screening by x-ray, transferase, 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: 32134.93

構造登録者

Gardberg, A. (登録日: 2018-05-22, 公開日: 2018-09-05)

• 主引用文献: Qiu, H.,Liu-Bujalski, L.,Caldwell, R.D.,Follis, A.V.,Gardberg, A.,Goutopoulos, A.,Grenningloh, R.,Head, J.,Johnson, T.,Jones, R.,Mochalkin, I.,Morandi, F.,Neagu, C.,Sherer, B.; Discovery of potent, highly selective covalent irreversible BTK inhibitors from a fragment hit.; Bioorg. Med. Chem. Lett., 28:2939-2944, 2018; PubMed: 30122225; DOI: 10.1016/j.bmcl.2018.07.008

実験手法

X-RAY DIFFRACTION (1.42 Å)