Crystal structure of JAK3 in complex with Compound 10 (FM475)

Summary for 6GL9

Related6GLA 6GLB
DescriptorTyrosine-protein kinase JAK3, (~{E})-3-[3-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)phenyl]prop-2-enenitrile, 1-phenylurea, ... (6 entities in total)
Functional Keywordskinase, jak3, covalent inhibitor, reversible covalent inhibitor, induced pocket, arginine pocket, structural genomics consortium, sgc, transferase
Biological sourceHomo sapiens (Human)
Total number of polymer chains2
Total molecular weight68832.83
Chaikuad, A.,Forster, M.,von Delft, F.,Edwards, A.M.,Arrowsmith, C.H.,Bountra, C.,Laufer, S.A.,Knapp, S.,Structural Genomics Consortium (SGC) (deposition date: 2018-05-23, release date: 2018-06-27, Last modification date: 2018-07-11)
Primary citation
Forster, M.,Chaikuad, A.,Dimitrov, T.,Doring, E.,Holstein, J.,Berger, B.T.,Gehringer, M.,Ghoreschi, K.,Muller, S.,Knapp, S.,Laufer, S.A.
Development, Optimization, and Structure-Activity Relationships of Covalent-Reversible JAK3 Inhibitors Based on a Tricyclic Imidazo[5,4- d]pyrrolo[2,3- b]pyridine Scaffold.
J. Med. Chem., 61:5350-5366, 2018
PubMed: 29852068 (PDB entries with the same primary citation)
DOI: 10.1021/acs.jmedchem.8b00571
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.25020.2%017.8%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
Download full validation reportDownload