3KCK

A Novel Chemotype of Kinase Inhibitors

Summary for 3KCK

DescriptorTyrosine-protein kinase JAK2, 3-chloro-4-(4H-3,4,7-triazadibenzo[cd,f]azulen-6-yl)phenol (3 entities in total)
Functional Keywordskinase, inhibitor, jak2, janus kinase, atp-binding, chromosomal rearrangement, disease mutation, membrane, nucleotide-binding, phosphoprotein, polymorphism, proto-oncogene, sh2 domain, transferase, tyrosine-protein kinase
Biological sourceHomo sapiens (human)
Cellular locationEndomembrane system; Peripheral membrane protein (By similarity) O60674
Total number of polymer chains1
Total molecular weight37128.59
Authors
Zuccola, H.J.,Wang, T.,Ledeboer, M.W. (deposition date: 2009-10-21, release date: 2009-11-24, Last modification date: 2011-07-13)
Primary citation
Wang, T.,Ledeboer, M.W.,Duffy, J.P.,Pierce, A.C.,Zuccola, H.J.,Block, E.,Shlyakter, D.,Hogan, J.K.,Bennani, Y.L.
A novel chemotype of kinase inhibitors: Discovery of 3,4-ring fused 7-azaindoles and deazapurines as potent JAK2 inhibitors.
Bioorg.Med.Chem.Lett., 20:153-156, 2010
PubMed: 19945871 (PDB entries with the same primary citation)
DOI: 10.1016/j.bmcl.2009.11.021
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (2.2 Å)
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.294121.1%5.7%7.0%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution