4D0X

Pyrrole-3-carboxamides as potent and selective JAK2 inhibitors

Summary for 4D0X

Related4D0W
DescriptorTYROSINE-PROTEIN KINASE JAK2, 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide, GLYCEROL, ... (4 entities in total)
Functional Keywordstransferase, 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 weight35671.83
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 (1.82 Å)
?

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.21570 4.2% 3.8%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution

More Asymmetric unit images

Molmil generated image of 4d0x
no rotation
Molmil generated image of 4d0x
rotated about x axis by 90°
Molmil generated image of 4d0x
rotated about y axis by 90°