4QT1

JAK3 kinase domain in complex with 1-[(3S)-1-isobutylsulfonyl-3-piperidyl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea

4QT1 の概要

• エントリーDOI: 10.2210/pdb4qt1/pdb
• 分子名称: Tyrosine-protein kinase JAK3, 1-{(3S)-1-[(2-methylpropyl)sulfonyl]piperidin-3-yl}-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea (3 entities in total)
• 機能のキーワード: kinase-inhibitor complex, transferase-transferase inhibitor complex, transferase/transferase inhibitor
• 由来する生物種: Homo sapiens (human)
• 細胞内の位置: Endomembrane system ; Peripheral membrane protein : P52333
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 35994.06

構造登録者

Kuglstatter, A.,Shao, A. (登録日: 2014-07-07, 公開日: 2015-05-27, 最終更新日: 2023-11-08)

主引用文献

De Vicente, J.,Lemoine, R.,Bartlett, M.,Hermann, J.C.,Hekmat-Nejad, M.,Henningsen, R.,Jin, S.,Kuglstatter, A.,Li, H.,Lovey, A.J.,Menke, J.,Niu, L.,Patel, V.,Petersen, A.,Setti, L.,Shao, A.,Tivitmahaisoon, P.,Vu, M.D.,Soth, M.
Scaffold hopping towards potent and selective JAK3 inhibitors: discovery of novel C-5 substituted pyrrolopyrazines
Bioorg.Med.Chem.Lett., 24:4969-4975, 2014

PubMed Abstract: The discovery of a novel series of pyrrolopyrazines as JAK inhibitors with comparable enzyme and cellular activity to tofacitinib is described. The series was identified using a scaffold hopping approach aided by structure based drug design using principles of intramolecular hydrogen bonding for conformational restriction and targeting specific pockets for modulating kinase activity.

PubMed: 25262541
DOI: 10.1016/j.bmcl.2014.09.031

実験手法

X-RAY DIFFRACTION (2.4 Å)