6DML

A multiconformer ligand model of 3,5 dimethylisoxaxole bound to the bromodomain of human BRD4

Summary for 6DML

Entry DOI	10.2210/pdb6dml/pdb
Descriptor	Bromodomain-containing protein 4, 1,2-ETHANEDIOL, 4-((2-(tert-butyl)phenyl)amino)-7-(3,5-dimethylisoxazol-4-yl)-6-methoxy-1,5-naphthyridine-3-carboxylic acid, ... (4 entities in total)
Functional Keywords	complex, multiconformer model, transcription, transcription-transcription inhibitor complex, transcription/transcription inhibitor
Biological source	Homo sapiens (Human)
Total number of polymer chains	1
Total formula weight	15732.08
Authors	Hudson, B.M.,van Zundert, G.,Keedy, D.A.,Fonseca, R.,Heliou, A.,Suresh, P.,Borrelli, K.,Day, T.,Fraser, J.S.,van den Bedem, H. (deposition date: 2018-06-05, release date: 2018-12-19, Last modification date: 2024-05-01)
Primary citation	van Zundert, G.C.P.,Hudson, B.M.,de Oliveira, S.H.P.,Keedy, D.A.,Fonseca, R.,Heliou, A.,Suresh, P.,Borrelli, K.,Day, T.,Fraser, J.S.,van den Bedem, H. qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps. J. Med. Chem., 61:11183-11198, 2018 Cited by PubMed: 30457858 DOI: 10.1021/acs.jmedchem.8b01292 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.5 Å)

Structure validation