6NPE

C-abl Kinase domain with the activator(cmpd6), 2-cyano-N-(4-(3,4-dichlorophenyl)thiazol-2-yl)acetamide

Summary for 6NPE

DescriptorTyrosine-protein kinase ABL1, SULFATE ION, 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE, ... (6 entities in total)
Functional Keywordsactivator, kinase, allosteric, signaling protein, transferase
Biological sourceHomo sapiens (Human)
Total number of polymer chains2
Total molecular weight71827.43
Authors
campobasso, N. (deposition date: 2019-01-17, release date: 2019-03-13)
Primary citation
Simpson, G.L.,Bertrand, S.M.,Borthwick, J.A.,Campobasso, N.,Chabanet, J.,Chen, S.,Coggins, J.,Cottom, J.,Christensen, S.B.,Dawson, H.C.,Evans, H.L.,Hobbs, A.N.,Hong, X.,Mangatt, B.,Munoz-Muriedas, J.,Oliff, A.,Qin, D.,Scott-Stevens, P.,Ward, P.,Washio, Y.,Yang, J.,Young, R.J.
Identification and Optimization of Novel Small c-Abl Kinase Activators Using Fragment and HTS Methodologies.
J. Med. Chem., 62:2154-2171, 2019
PubMed: 30689376 (PDB entries with the same primary citation)
DOI: 10.1021/acs.jmedchem.8b01872
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (2.15 Å)
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.20640 0.7% 7.1%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution

More Asymmetric unit images

Molmil generated image of 6npe
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Molmil generated image of 6npe
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Molmil generated image of 6npe
rotated about y axis by 90°