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TitleBenzimidazole Inhibitors Induce a Dfg-Out Conformation of Never in Mitosis Gene A-Related Kinase 2 (Nek2) without Binding to the Back Pocket and Reveal a Nonlinear Structure-Activity Relationship.
Journal, issue, pagesJ. Med. Chem., Vol. 54, Page 1626-, Year 2011
Publish dateAug 5, 2010 (structure data deposition date)
AuthorsSolanki, S. / Innocenti, P. / Mas-Droux, C. / Boxall, K. / Barillari, C. / Van Montfort, R.L. / Aherne, G.W. / Bayliss, R. / Hoelder, S.
External linksJ. Med. Chem. / PubMed:21366329
MethodsX-ray diffraction
Resolution1.85 - 2.5 Å
Structure data

PDB-2xnm:
Structure of NEK2 bound to CCT
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-2xnn:
Structure of Nek2 bound to CCT242430
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

PDB-2xno:
Structure of Nek2 bound to CCT243779
Method: X-RAY DIFFRACTION / Resolution: 1.98 Å

PDB-2xnp:
Structure of Nek2 bound to CCT244858
Method: X-RAY DIFFRACTION / Resolution: 1.98 Å

Chemicals

ChemComp-WGZ:
5-{6-[(1-METHYLPIPERIDIN-4-YL)OXY]-1H-BENZIMIDAZOL-1-YL}-3-{(1R)-1-[2-(TRIFLUOROMETHYL)PHENYL]ETHOXY}THIOPHENE-2-CARBOXAMIDE

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-CL:
Unknown entry

ChemComp-TRS:
2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / pH buffer*YM

ChemComp-HOH:
WATER

ChemComp-430:
5-(1H-benzimidazol-1-yl)-3-{(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy}thiophene-2-carboxamide

ChemComp-ED8:
5-{6-[(1-methylpiperidin-4-yl)oxy]-1H-benzimidazol-1-yl}-3-{[2-(trifluoromethyl)benzyl]oxy}thiophene-2-carboxamide

ChemComp-GOL:
GLYCEROL

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-WCX:
4-{5-[(1-METHYLPIPERIDIN-4-YL)OXY]-1H-BENZIMIDAZOL-1-YL}-2-{(1R)-1-[2-(TRIFLUOROMETHYL)PHENYL]ETHOXY}BENZAMIDE

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / CENTROSOME / MITOSIS / CELL CYCLE

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