JAK3 kinase domain in complex with 2-Cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid ((S)-1,2,2-trimethyl-propyl)-amide

Summary for 4HVD

Related4HVG 4HVH 4HVI
DescriptorTyrosine-protein kinase JAK3, 1-phenylurea, 2-cyclopropyl-N-[(2S)-3,3-dimethylbutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide, ... (4 entities in total)
Functional Keywordskinase-inhibitor complex, transferase-transferase inhibitor complex, transferase/transferase inhibitor
Biological sourceHomo sapiens (human)
Cellular locationEndomembrane system; Peripheral membrane protein (By similarity) P52333
Total number of polymer chains1
Total molecular weight36036.12
Kuglstatter, A.,Shao, A. (deposition date: 2012-11-06, release date: 2013-01-16, Last modification date: 2013-01-30)
Primary citation
Soth, M.,Hermann, J.C.,Yee, C.,Alam, M.,Barnett, J.W.,Berry, P.,Browner, M.F.,Frank, K.,Frauchiger, S.,Harris, S.,He, Y.,Hekmat-Nejad, M.,Hendricks, T.,Henningsen, R.,Hilgenkamp, R.,Ho, H.,Hoffman, A.,Hsu, P.Y.,Hu, D.Q.,Itano, A.,Jaime-Figueroa, S.,Jahangir, A.,Jin, S.,Kuglstatter, A.,Kutach, A.K.,Liao, C.,Lynch, S.,Menke, J.,Niu, L.,Patel, V.,Railkar, A.,Roy, D.,Shao, A.,Shaw, D.,Steiner, S.,Sun, Y.,Tan, S.L.,Wang, S.,Vu, M.D.
3-Amido Pyrrolopyrazine JAK Kinase Inhibitors: Development of a JAK3 vs JAK1 Selective Inhibitor and Evaluation in Cellular and in Vivo Models.
J.Med.Chem., 56:345-356, 2013
PubMed: 23214979 (PDB entries with the same primary citation)
DOI: 10.1021/jm301646k
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.255301.2%8.0%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
Download full validation reportDownload
PDB entries from 2020-07-29