4FK6

JAK1 kinase (JH1 domain) in complex with compound 72

Summary for 4FK6

• Entry DOI: 10.2210/pdb4fk6/pdb
• Related: 4E4L 4E4N
• Descriptor: Tyrosine-protein kinase JAK1, N-({1-[(1R,2R,4S)-bicyclo[2.2.1]hept-2-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-2-yl}methyl)methanesulfonamide (3 entities in total)
• Functional Keywords: protein kinase, phospho transfer, phospho tyrosine, 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: 2
• Total formula weight: 70212.08

Authors

Eigenbrot, C.,Steffek, M. (deposition date: 2012-06-12, release date: 2012-11-07, Last modification date: 2023-12-06)

• Primary citation: Labadie, S.,Dragovich, P.S.,Barrett, K.,Blair, W.S.,Bergeron, P.,Chang, C.,Deshmukh, G.,Eigenbrot, C.,Ghilardi, N.,Gibbons, P.,Hurley, C.A.,Johnson, A.,Kenny, J.R.,Kohli, P.B.,Kulagowski, J.J.,Liimatta, M.,Lupardus, P.J.,Mendonca, R.,Murray, J.M.,Pulk, R.,Shia, S.,Steffek, M.,Ubhayakar, S.,Ultsch, M.,van Abbema, A.,Ward, S.,Zak, M.; Structure-based discovery of C-2 substituted imidazo-pyrrolopyridine JAK1 inhibitors with improved selectivity over JAK2.; Bioorg.Med.Chem.Lett., 22:7627-7633, 2012; PubMed: 23107482; DOI: 10.1016/j.bmcl.2012.10.008

Experimental method

X-RAY DIFFRACTION (2.2 Å)