Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand

Summary for 5DX4

DescriptorBromodomain-containing protein 4, 5-bromo-N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)-2-methoxybenzenesulfonamide, 1,2-ETHANEDIOL, ... (5 entities in total)
Functional Keywordsbrd4, bromodomain, four alpha helices, signaling protein-inhibitor complex, signaling protein/inhibitor
Biological sourceHomo sapiens (Human)
Cellular locationNucleus O60885
Total number of polymer chains1
Total molecular weight15626.77
Zhang, Y.,Song, M.,Liu, Z.,Xue, X.,Xu, Y. (deposition date: 2015-09-23, release date: 2016-01-13, Last modification date: 2016-03-09)
Primary citation
Xue, X.,Zhang, Y.,Liu, Z.,Song, M.,Xing, Y.,Xiang, Q.,Wang, Z.,Tu, Z.,Zhou, Y.,Ding, K.,Xu, Y.
Discovery of Benzo[cd]indol-2(1H)-ones as Potent and Specific BET Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation
J.Med.Chem., 59:1565-1579, 2016
PubMed: 26731490 (PDB entries with the same primary citation)
DOI: 10.1021/acs.jmedchem.5b01511
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.250205.1%0.8%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution

More Asymmetric unit images

Molmil generated image of 5dx4
no rotation
Molmil generated image of 5dx4
rotated about x axis by 90°
Molmil generated image of 5dx4
rotated about y axis by 90°