5BVF

Tetrahydropyrrolo-diazepenones as inhibitors of ERK2 kinase

5BVF の概要

• エントリーDOI: 10.2210/pdb5bvf/pdb
• 関連するPDBエントリー: 5BVD 5BVE
• 分子名称: Mitogen-activated protein kinase 1, 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-(2-{[(1S,3R)-3-hydroxycyclopentyl]amino}pyrimidin-4-yl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-1-one, SULFATE ION, ... (4 entities in total)
• 機能のキーワード: inhibitor, kinase, transferase-transferase inhibitor complex, transferase/transferase inhibitor
• 由来する生物種: Homo sapiens (Human)
• 細胞内の位置: Cytoplasm, cytoskeleton, spindle : P28482
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 42429.92

構造登録者

Ma, X.,Steven, S. (登録日: 2015-06-05, 公開日: 2015-09-09, 最終更新日: 2023-09-27)

主引用文献

Bagdanoff, J.T.,Jain, R.,Han, W.,Zhu, S.,Madiera, A.M.,Lee, P.S.,Ma, X.,Poon, D.
Tetrahydropyrrolo-diazepenones as inhibitors of ERK2 kinase.
Bioorg.Med.Chem.Lett., 25:3788-3792, 2015

PubMed Abstract: A series of structure based drug design hypotheses and focused screening efforts led to the identification of tetrahydropyrrolo-diazepenones with striking potency against ERK2 kinase. The role of fluorination in mitigating microsomal clearance was systematically explored. Ultimately, it was found that fluorination of a cyclopentanol substructure provided significant improvement in both potency and human metabolic stability.

PubMed: 26259804
DOI: 10.1016/j.bmcl.2015.07.091

実験手法

X-RAY DIFFRACTION (1.9 Å)