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TitleDesign of Potent and Selective Hybrid Inhibitors of the Mitotic Kinase Nek2: Structure-Activity Relationship, Structural Biology, and Cellular Activity.
Journal, issue, pagesJ. Med. Chem., Vol. 55, Page 3228-, Year 2012
Publish dateOct 20, 2011 (structure data deposition date)
AuthorsInnocenti, P. / Cheung, K.M. / Solanki, S. / Mas-Droux, C. / Rowan, F. / Yeoh, S. / Boxall, K. / Westlake, M. / Pickard, L. / Hardy, T. ...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.
External linksJ. Med. Chem. / PubMed:22404346
MethodsX-ray diffraction
Resolution2.4 - 2.597 Å
Structure data

PDB-4a4x:
NEK2-EDE bound to CCT248662
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

PDB-4afe:
Nek2 bound to hybrid compound 21
Method: X-RAY DIFFRACTION / Resolution: 2.597 Å

Chemicals

ChemComp-JUP:
4-(2-AMINO-5-{4-[(DIMETHYLAMINO)METHYL]THIOPHEN-2-YL}PYRIDIN-3-YL)-2-{(1R)-1-[2-(TRIFLUOROMETHYL)PHENYL]ETHOXY}BENZAMIDE

ChemComp-HOH:
WATER

ChemComp-GGY:
4-(2-AMINO-5-{4-[(DIMETHYLAMINO)METHYL]THIOPHEN-2-YL}PYRIDIN-3-YL)-2-{[(1R,2Z)-4,4,4-TRIFLUORO-1-METHYLBUT-2-EN-1-YL]OXY}BENZAMIDE

ChemComp-EDO:
1,2-ETHANEDIOL

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / PROTEIN KINASE / MITOSIS

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