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Structure paper

TitleStructure guided design of a series of selective pyrrolopyrimidinone MARK inhibitors.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 27, Page 114-120, Year 2017
Publish dateJul 23, 2016 (structure data deposition date)
AuthorsKatz, J.D. / Haidle, A. / Childers, K.K. / Zabierek, A.A. / Jewell, J.P. / Hou, Y. / Altman, M.D. / Szewczak, A. / Chen, D. / Harsch, A. ...Katz, J.D. / Haidle, A. / Childers, K.K. / Zabierek, A.A. / Jewell, J.P. / Hou, Y. / Altman, M.D. / Szewczak, A. / Chen, D. / Harsch, A. / Hayashi, M. / Warren, L. / Hutton, M. / Nuthall, H. / Su, H.P. / Munshi, S. / Stanton, M.G. / Davies, I.W. / Munoz, B. / Northrup, A.
External linksBioorg. Med. Chem. Lett. / PubMed:27816515
MethodsX-ray diffraction
Resolution3.2 - 3.21 Å
Structure data

PDB-5kz7:
Mark2 complex with 7-[(1S)-1-(4-fluorophenyl)ethyl]-5,5-dimethyl-2-(3-pyridylamino)pyrrolo[2,3-d]pyrimidin-6-one
Method: X-RAY DIFFRACTION / Resolution: 3.2 Å

PDB-5kz8:
Mark2 complex with 7-[(1S)-1-(4-fluorophenyl)ethyl]-5,5-dimethyl-2-(3-pyridylamino)pyrrolo[2,3-d]pyrimidin-6-one
Method: X-RAY DIFFRACTION / Resolution: 3.21 Å

Chemicals

ChemComp-6Z2:
7-[(1~{S})-1-(4-fluorophenyl)ethyl]-5,5-dimethyl-2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one

ChemComp-6Z5:
5,5-dimethyl-7-[(1~{S})-4-oxidanyl-1~{H}-inden-1-yl]-2-phenylazanyl-pyrrolo[2,3-d]pyrimidin-6-one

Source
  • homo sapiens (human)
KeywordsTransferase/Transferase Inhibitor / Mark / Serine/threonine-protein kinase / Transferase-Transferase Inhibitor complex

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