4A4X

NEK2-EDE bound to CCT248662

4A4X の概要

• エントリーDOI: 10.2210/pdb4a4x/pdb
• 関連するPDBエントリー: 2JAV 2W5A 2W5B 2W5H 2WQO 2XK3 2XK4 2XK6 2XK7 2XK8 2XKC 2XKD 2XKE 2XKF 2XNM 2XNN 2XNO 2XNP 4AFE
• 分子名称: SERINE/THREONINE-PROTEIN KINASE NEK2, 4-(2-AMINO-5-{4-[(DIMETHYLAMINO)METHYL]THIOPHEN-2-YL}PYRIDIN-3-YL)-2-{(1R)-1-[2-(TRIFLUOROMETHYL)PHENYL]ETHOXY}BENZAMIDE (3 entities in total)
• 機能のキーワード: transferase, protein kinase, mitosis
• 由来する生物種: HOMO SAPIENS (HUMAN)
• 細胞内の位置: Isoform 1: Nucleus. Isoform 2: Cytoplasm. Isoform 4: Nucleus: P51955
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 33287.11

構造登録者

Mas-Droux, C.,Bayliss, R. (登録日: 2011-10-20, 公開日: 2012-04-25, 最終更新日: 2024-05-08)

主引用文献

Innocenti, P.,Cheung, K.M.,Solanki, S.,Mas-Droux, C.,Rowan, F.,Yeoh, S.,Boxall, K.,Westlake, M.,Pickard, L.,Hardy, T.,Baxter, J.E.,Aherne, G.W.,Bayliss, R.,Fry, A.M.,Hoelder, S.
Design of Potent and Selective Hybrid Inhibitors of the Mitotic Kinase Nek2: Structure-Activity Relationship, Structural Biology, and Cellular Activity.
J.Med.Chem., 55:3228-, 2012

PubMed Abstract: We report herein a series of Nek2 inhibitors based on an aminopyridine scaffold. These compounds have been designed by combining key elements of two previously discovered chemical series. Structure based design led to aminopyridine (R)-21, a potent and selective inhibitor able to modulate Nek2 activity in cells.

PubMed: 22404346
DOI: 10.1021/JM201683B

実験手法

X-RAY DIFFRACTION (2.4 Å)