BCL6 BTB domain in complex with 15a

Summary for 6CQ1

DescriptorB-cell lymphoma 6 protein, 2-{6-({[2-(1H-indol-3-yl)ethyl]carbamothioyl}amino)-3-[(4-methylpiperazin-1-yl)methyl]-1H-indol-1-yl}-N-(propan-2-yl)acetamide (3 entities in total)
Functional Keywordsprotein protein inhibitor, protein binding, protein binding-inhibitor complex, protein binding/inhibitor
Biological sourceHomo sapiens (Human)
Total number of polymer chains2
Total molecular weight30924.1
Linhares, B.M.,Cheng, H.,Xue, F.,Cierpicki, T. (deposition date: 2018-03-14, release date: 2019-03-20, Last modification date: 2019-10-02)
Primary citation
Cheng, H.,Linhares, B.M.,Yu, W.,Cardenas, M.G.,Ai, Y.,Jiang, W.,Winkler, A.,Cohen, S.,Melnick, A.,MacKerell Jr., A.,Cierpicki, T.,Xue, F.
Identification of Thiourea-Based Inhibitors of the B-Cell Lymphoma 6 BTB Domain via NMR-Based Fragment Screening and Computer-Aided Drug Design.
J.Med.Chem., 61:7573-7588, 2018
PubMed: 29969259 (PDB entries with the same primary citation)
DOI: 10.1021/acs.jmedchem.8b00040
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (1.69921037793 Å)

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.21650 1.4% 0.4%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution