4E5W

JAK1 kinase (JH1 domain) in complex with compound 26

Summary for 4E5W

Related4E4L 4E4M 4E4N 4E6D 4E6Q
DescriptorTyrosine-protein kinase JAK1, [4-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperidin-1-yl][(2S)-1-(propan-2-yl)pyrrolidin-2-yl]methanone, DI(HYDROXYETHYL)ETHER, ... (4 entities in total)
Functional Keywordsjak1, kinase domain, kinase, transferase-transferase inhibitor complex, transferase/transferase inhibitor
Biological sourceHomo sapiens (human)
Cellular locationEndomembrane system; Peripheral membrane protein P23458
Total number of polymer chains2
Total molecular weight70360.28
Authors
Murray, J.M. (deposition date: 2012-03-14, release date: 2012-05-30, Last modification date: 2012-07-11)
Primary citation
Kulagowski, J.J.,Blair, W.,Bull, R.J.,Chang, C.,Deshmukh, G.,Dyke, H.J.,Eigenbrot, C.,Ghilardi, N.,Gibbons, P.,Harrison, T.K.,Hewitt, P.R.,Liimatta, M.,Hurley, C.A.,Johnson, A.,Johnson, T.,Kenny, J.R.,Bir Kohli, P.,Maxey, R.J.,Mendonca, R.,Mortara, K.,Murray, J.,Narukulla, R.,Shia, S.,Steffek, M.,Ubhayakar, S.,Ultsch, M.,van Abbema, A.,Ward, S.I.,Waszkowycz, B.,Zak, M.
Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors.
J.Med.Chem., 55:5901-5921, 2012
PubMed: 22591402 (PDB entries with the same primary citation)
DOI: 10.1021/jm300438j
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (1.86 Å)
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.214101.6%1.4%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
Download full validation reportDownload
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PDB entries from 2020-07-29