5E1E

Human JAK1 kinase in complex with compound 30 at 2.30 Angstroms resolution

Summary for 5E1E

• Entry DOI: 10.2210/pdb5e1e/pdb
• Descriptor: Tyrosine-protein kinase JAK1, DI(HYDROXYETHYL)ETHER, 6-chloro-2-(2-fluoro-4,5-dimethoxyphenyl)-N-(piperidin-4-ylmethyl)-3H-imidazo[4,5-b]pyridin-7-amine, ... (4 entities in total)
• Functional Keywords: kinase, transferase
• Biological source: Homo sapiens (Human)
• Cellular location: Endomembrane system; Peripheral membrane protein: P23458
• Total number of polymer chains: 2
• Total formula weight: 67924.29

Authors

Ferguson, A.D. (deposition date: 2015-09-29, release date: 2015-11-25, Last modification date: 2024-10-23)

Primary citation

Vasbinder, M.M.,Alimzhanov, M.,Augustin, M.,Bebernitz, G.,Bell, K.,Chuaqui, C.,Deegan, T.,Ferguson, A.D.,Goodwin, K.,Huszar, D.,Kawatkar, A.,Kawatkar, S.,Read, J.,Shi, J.,Steinbacher, S.,Steuber, H.,Su, Q.,Toader, D.,Wang, H.,Woessner, R.,Wu, A.,Ye, M.,Zinda, M.
Identification of azabenzimidazoles as potent JAK1 selective inhibitors.
Bioorg.Med.Chem.Lett., 26:60-67, 2016

PubMed Abstract: We have identified a class of azabenzimidazoles as potent and selective JAK1 inhibitors. Investigations into the SAR are presented along with the structural features required to achieve selectivity for JAK1 versus other JAK family members. An example from the series demonstrated highly selective inhibition of JAK1 versus JAK2 and JAK3, along with inhibition of pSTAT3 in vivo, enabling it to serve as a JAK1 selective tool compound to further probe the biology of JAK1 selective inhibitors.

PubMed: 26614408
DOI: 10.1016/j.bmcl.2015.11.031

Experimental method

X-RAY DIFFRACTION (2.3 Å)