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Structure paper

TitleDesign and evaluation of novel 8-oxo-pyridopyrimidine Jak1/2 inhibitors.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 23, Page 5923-5930, Year 2013
Publish dateApr 16, 2013 (structure data deposition date)
AuthorsLabadie, S. / Barrett, K. / Blair, W.S. / Chang, C. / Deshmukh, G. / Eigenbrot, C. / Gibbons, P. / Johnson, A. / Kenny, J.R. / Kohli, P.B. ...Labadie, S. / Barrett, K. / Blair, W.S. / Chang, C. / Deshmukh, G. / Eigenbrot, C. / Gibbons, P. / Johnson, A. / Kenny, J.R. / Kohli, P.B. / Liimatta, M. / Lupardus, P.J. / Shia, S. / Steffek, M. / Ubhayakar, S. / Abbema, A.V. / Zak, M.
External linksBioorg. Med. Chem. Lett. / PubMed:24042009
MethodsX-ray diffraction
Resolution2.4 - 2.73 Å
Structure data

PDB-4k6z:
The Jak1 kinase domain in complex with compound 37
Method: X-RAY DIFFRACTION / Resolution: 2.73 Å

PDB-4k77:
JAK1 kinase (JH1 domain) in complex with compound 6
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

Chemicals

ChemComp-1Q3:
(1R,2S)-2-{[8-oxo-2-(1H-pyrazol-4-yl)-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl]amino}cyclopentanecarbonitrile

ChemComp-HOH:
WATER

ChemComp-1Q4:
4-(cyclohexylamino)pyrido[3,4-d]pyrimidin-8(7H)-one

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / kinase / TRANSFERASE-TRANSFERASE INHIBITOR complex / protein kinase / phosphotransfer

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