4IVA

JAK2 kinase (JH1 domain) in complex with the inhibitor TRANS-4-[(8AS)-2-[(1R)-1-HYDROXYETHYL]IMIDAZO[4,5-D]PYRROLO[2,3-B]PYRIDIN-1(8AH)-YL]CYCLOHEXANECARBONITRILE

Summary for 4IVA

• Entry DOI: 10.2210/pdb4iva/pdb
• Related: 4IVB 4IVC 4IVD
• Descriptor: Tyrosine-protein kinase JAK2, trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexanecarbonitrile (3 entities in total)
• Functional Keywords: protein kinase, phosphotransfer, transferase-transferase inhibitor complex, transferase/transferase inhibitor
• Biological source: Homo sapiens (human)
• Cellular location: Endomembrane system; Peripheral membrane protein (By similarity): O60674
• Total number of polymer chains: 1
• Total formula weight: 35651.49

Authors

Eigenbrot, C.,Shia, S. (deposition date: 2013-01-22, release date: 2013-05-22, Last modification date: 2023-12-06)

• Primary citation: Zak, M.,Hurley, C.A.,Ward, S.I.,Bergeron, P.,Barrett, K.,Balazs, M.,Blair, W.S.,Bull, R.,Chakravarty, P.,Chang, C.,Crackett, P.,Deshmukh, G.,Devoss, J.,Dragovich, P.S.,Eigenbrot, C.,Ellwood, C.,Gaines, S.,Ghilardi, N.,Gibbons, P.,Gradl, S.,Gribling, P.,Hamman, C.,Harstad, E.,Hewitt, P.,Johnson, A.,Johnson, T.,Kenny, J.R.,Koehler, M.F.,Bir Kohli, P.,Labadie, S.,Lee, W.P.,Liao, J.,Liimatta, M.,Mendonca, R.,Narukulla, R.,Pulk, R.,Reeve, A.,Savage, S.,Shia, S.,Steffek, M.,Ubhayakar, S.,van Abbema, A.,Aliagas, I.,Avitabile-Woo, B.,Xiao, Y.,Yang, J.,Kulagowski, J.J.; Identification of C-2 Hydroxyethyl Imidazopyrrolopyridines as Potent JAK1 Inhibitors with Favorable Physicochemical Properties and High Selectivity over JAK2.; J.Med.Chem., 56:4764-4785, 2013; PubMed: 23659214; DOI: 10.1021/jm4004895

Experimental method

X-RAY DIFFRACTION (1.5 Å)