6DI1

CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH COVALENT FRAGMENT LIGAND

6DI1 の概要

• エントリーDOI: 10.2210/pdb6di1/pdb
• 関連するPDBエントリー: 6di0
• 分子名称: Tyrosine-protein kinase BTK, 4-amino-2-[(3S)-3-(propanoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide (3 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
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 31876.60

構造登録者

Jiang, X. (登録日: 2018-05-22, 公開日: 2018-10-17, 最終更新日: 2018-10-24)

• 主引用文献: Caldwell, R.,Liu-Bujalski, L.,Qiu, H.,Mochalkin, I.,Jones, R.,Neagu, C.,Goutopoulos, A.,Grenningloh, R.,Johnson, T.,Sherer, B.,Gardberg, A.,Follis, A.V.,Morandi, F.,Head, J.; Discovery of a novel series of pyridine and pyrimidine carboxamides as potent and selective covalent inhibitors of Btk.; Bioorg. Med. Chem. Lett., 28:3419-3424, 2018; PubMed: 30290988; DOI: 10.1016/j.bmcl.2018.09.033

実験手法

X-RAY DIFFRACTION (1.1 Å)