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Structure paper

TitleStructure-guided design of purine-based probes for selective Nek2 inhibition.
Journal, issue, pagesOncotarget, Vol. 8, Page 19089-19124, Year 2017
Publish dateOct 20, 2016 (structure data deposition date)
AuthorsCoxon, C.R. / Wong, C. / Bayliss, R. / Boxall, K. / Carr, K.H. / Fry, A.M. / Hardcastle, I.R. / Matheson, C.J. / Newell, D.R. / Sivaprakasam, M. ...Coxon, C.R. / Wong, C. / Bayliss, R. / Boxall, K. / Carr, K.H. / Fry, A.M. / Hardcastle, I.R. / Matheson, C.J. / Newell, D.R. / Sivaprakasam, M. / Thomas, H. / Turner, D. / Yeoh, S. / Wang, L.Z. / Griffin, R.J. / Golding, B.T. / Cano, C.
External linksOncotarget / PubMed:27833088
MethodsX-ray diffraction
Resolution1.899 - 2.4 Å
Structure data

PDB-5m51:
Nek2 bound to arylaminopurine compound 8
Method: X-RAY DIFFRACTION / Resolution: 1.899 Å

PDB-5m53:
Nek2 bound to arylaminopurine inhibitor 11
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-5m55:
Nek2 bound to arylaminopurine 71
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

PDB-5m57:
Nek2 bound to arylaminopurine 6
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

Chemicals

ChemComp-NU6:
3-[[6-(cyclohexylmethoxy)-9~{H}-purin-2-yl]amino]benzamide

ChemComp-HOH:
WATER

ChemComp-7GJ:
3-[[6-(cyclohexylmethoxy)-7~{H}-purin-2-yl]amino]-~{N},~{N}-dimethyl-benzamide

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-PO4:
PHOSPHATE ION

ChemComp-7GG:
6-[(~{Z})-2-(diethylamino)ethenyl]-~{N}-phenyl-7~{H}-purin-2-amine

ChemComp-SO4:
SULFATE ION

ChemComp-CL:
Unknown entry

ChemComp-4SP:
O6-CYCLOHEXYLMETHOXY-2-(4'-SULPHAMOYLANILINO) PURINE

Source
  • homo sapiens (human)
KeywordsTransferase/Inhibitor / Protein kinase / Inhibitor / Centrosome separation / Transferase-Inhibitor complex / TRANSFERASE

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