4D1S

Pyrrole-3-carboxamides as potent and selective JAK2 inhibitors

Summary for 4D1S

Related4D0W 4D0X
DescriptorTYROSINE-PROTEIN KINASE JAK2, 2-(5-chloro-2-methylphenyl)-1-methyl-5-(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-1H-pyrrole-3-carboxamide (3 entities in total)
Functional Keywordstransferase, kinase, jak2, drug discovery, protein kinase inhibitors, structure-activity relationship, polycythemia vera, tumour cell proliferation inhibition, anti-cancer agents
Biological sourceHOMO SAPIENS (HUMAN)
Total number of polymer chains1
Total molecular weight35714.03
Authors
Primary citation
Brasca, M.G.,Nesi, M.,Avanzi, N.,Ballinari, D.,Bandiera, T.,Bertrand, J.,Bindi, S.,Canevari, G.,Carenzi, D.,Casero, D.,Ceriani, L.,Ciomei, M.,Cirla, A.,Colombo, M.,Cribioli, S.,Cristiani, C.,Della Vedova, F.,Fachin, G.,Fasolini, M.,Felder, E.R.,Galvani, A.,Isacchi, A.,Mirizzi, D.,Motto, I.,Panzeri, A.,Pesenti, E.,Vianello, P.,Gnocchi, P.,Donati, D.
Pyrrole-3-Carboxamides as Potent and Selective Jak2 Inhibitors.
Bioorg.Med.Chem., 22:4998-, 2014
PubMed: 25009002 (PDB entries with the same primary citation)
DOI: 10.1016/J.BMC.2014.06.025
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (1.66 Å)
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.2267 0.4% 1.9% 20.7%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution