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Structure paper

Title2-Arylamino-6-ethynylpurines are cysteine-targeting irreversible inhibitors of Nek2 kinase.
Journal, issue, pagesRsc Med Chem, Vol. 11, Page 707-731, Year 2020
Publish dateAug 4, 2019 (structure data deposition date)
AuthorsMatheson, C.J. / Coxon, C.R. / Bayliss, R. / Boxall, K. / Carbain, B. / Fry, A.M. / Hardcastle, I.R. / Harnor, S.J. / Mas-Droux, C. / Newell, D.R. ...Matheson, C.J. / Coxon, C.R. / Bayliss, R. / Boxall, K. / Carbain, B. / Fry, A.M. / Hardcastle, I.R. / Harnor, S.J. / Mas-Droux, C. / Newell, D.R. / Richards, M.W. / Sivaprakasam, M. / Turner, D. / Griffin, R.J. / Golding, B.T. / Cano, C.
External linksRsc Med Chem / PubMed:33479670
MethodsX-ray diffraction
Resolution2 - 3 Å
Structure data

PDB-6sgd:
Nek2 kinase covalently bound to 2-arylamino-6-ethynylpurine inhibitor 24
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-6sgh:
Nek2 kinase covalently bound to 2-arylamino-6-ethynylpurine inhibitor 66
Method: X-RAY DIFFRACTION / Resolution: 3 Å

PDB-6sgi:
Nek2 kinase bound to inhibitor 96
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-6sgk:
Nek2 kinase bound to inhibitor 102
Method: X-RAY DIFFRACTION / Resolution: 2 Å

Chemicals

ChemComp-NA:
Unknown entry

ChemComp-CL:
Unknown entry

ChemComp-LD5:
4-[(6-ethenyl-7~{H}-purin-2-yl)amino]benzenesulfonamide

ChemComp-HOH:
WATER

ChemComp-LCW:
2-[4-[(6-ethenyl-9~{H}-purin-2-yl)amino]phenyl]ethanamide

ChemComp-LCB:
4-[(6-ethyl-7~{H}-purin-2-yl)amino]benzenesulfonamide

ChemComp-LCQ:
2-phenylazanyl-9~{H}-purine-6-carbonitrile

Source
  • homo sapiens (human)
KeywordsCELL CYCLE / "covalent inhibitor" kinase / kinase inhibitor

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