4A4X

NEK2-EDE bound to CCT248662

Summary for 4A4X

• Entry DOI: 10.2210/pdb4a4x/pdb
• Related: 2JAV 2W5A 2W5B 2W5H 2WQO 2XK3 2XK4 2XK6 2XK7 2XK8 2XKC 2XKD 2XKE 2XKF 2XNM 2XNN 2XNO 2XNP 4AFE
• Descriptor: 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)
• Functional Keywords: transferase, protein kinase, mitosis
• Biological source: HOMO SAPIENS (HUMAN)
• Cellular location: Isoform 1: Nucleus. Isoform 2: Cytoplasm. Isoform 4: Nucleus: P51955
• Total number of polymer chains: 1
• Total formula weight: 33287.11

Authors

Mas-Droux, C.,Bayliss, R. (deposition date: 2011-10-20, release date: 2012-04-25, Last modification date: 2024-05-08)

Primary citation

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

Experimental method

X-RAY DIFFRACTION (2.4 Å)