4K6Z
The Jak1 kinase domain in complex with compound 37
Summary for 4K6Z
| Entry DOI | 10.2210/pdb4k6z/pdb |
| Descriptor | Tyrosine-protein kinase JAK1, (1R,2S)-2-{[8-oxo-2-(1H-pyrazol-4-yl)-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl]amino}cyclopentanecarbonitrile (3 entities in total) |
| Functional Keywords | kinase, transferase-transferase inhibitor complex, transferase/transferase inhibitor |
| Biological source | Homo sapiens (human) |
| Cellular location | Endomembrane system; Peripheral membrane protein: P23458 |
| Total number of polymer chains | 1 |
| Total formula weight | 35067.93 |
| Authors | Fong, R.,Lupardus, P.J. (deposition date: 2013-04-16, release date: 2013-10-02, Last modification date: 2024-11-27) |
| Primary citation | 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. Design and evaluation of novel 8-oxo-pyridopyrimidine Jak1/2 inhibitors. Bioorg.Med.Chem.Lett., 23:5923-5930, 2013 Cited by PubMed Abstract: A highly ligand efficient, novel 8-oxo-pyridopyrimidine containing inhibitor of Jak1 and Jak2 isoforms with a pyridone moiety as the hinge-binding motif was discovered. Structure-based design strategies were applied to significantly improve enzyme potency and the polarity of the molecule was adjusted to gain cellular activity. The crystal structures of two representative inhibitors bound to Jak1 were obtained to enable SAR exploration. PubMed: 24042009DOI: 10.1016/j.bmcl.2013.08.082 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (2.73 Å) |
Structure validation
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