5N21

Crystal structure of the BCL6 BTB domain in complex with pyrazolo-pyrimidine ligand

Summary for 5N21

DescriptorB-cell lymphoma 6 protein, CHLORIDE ION, 2-[(2~{S})-1-[3-cyano-7-[(2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]ethanoic acid, ... (4 entities in total)
Functional Keywordskinase, transferase
Biological sourceHomo sapiens (Human)
Cellular locationNucleus  P41182
Total number of polymer chains2
Total molecular weight29134.63
Authors
Robb, G.,Ferguson, A.,Hargreaves, D. (deposition date: 2017-02-06, release date: 2017-05-17, Last modification date: 2017-06-07)
Primary citation
McCoull, W.,Abrams, R.D.,Anderson, E.,Blades, K.,Barton, P.,Box, M.,Burgess, J.,Byth, K.,Cao, Q.,Chuaqui, C.,Carbajo, R.J.,Cheung, T.,Code, E.,Ferguson, A.D.,Fillery, S.,Fuller, N.O.,Gangl, E.,Gao, N.,Grist, M.,Hargreaves, D.,Howard, M.R.,Hu, J.,Kemmitt, P.D.,Nelson, J.E.,O'Connell, N.,Prince, D.B.,Raubo, P.,Rawlins, P.B.,Robb, G.R.,Shi, J.,Waring, M.J.,Whittaker, D.,Wylot, M.,Zhu, X.
Discovery of Pyrazolo[1,5-a]pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors.
J. Med. Chem., 60:4386-4402, 2017
PubMed: 28485934 (PDB entries with the same primary citation)
DOI: 10.1021/acs.jmedchem.7b00359
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (1.58 Å)
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.190100.4%0.4%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
Download full validation report