4GPJ

Crystal Structure of the first bromodomain of human BRD4 in complex with a isoxazolylbenzimidazole ligand

Summary for 4GPJ

• Entry DOI: 10.2210/pdb4gpj/pdb
• Descriptor: Bromodomain-containing protein 4, (1R)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenyl-2,3-dihydro-1H-inden-1-ol, 1,2-ETHANEDIOL, ... (5 entities in total)
• Functional Keywords: bromodomain, cap, hunk1, mcap, mitotic chromosome associated protein, structural genomics consortium, sgc, cell cycle, protein binding-inhibitor complex, protein binding/inhibitor
• Biological source: Homo sapiens (human)
• Cellular location: Nucleus (By similarity): O60885
• Total number of polymer chains: 1
• Total formula weight: 15551.88

Authors

Filippakopoulos, P.,Picaud, S.,Qi, J.,Felletar, I.,Heightman, T.D.,Brennan, P.,von Delft, F.,Bountra, C.,Arrowsmith, C.H.,Edwards, A.,Knapp, S.,Structural Genomics Consortium (SGC) (deposition date: 2012-08-21, release date: 2012-10-17, Last modification date: 2023-09-13)

Primary citation

Hay, D.,Fedorov, O.,Filippakopoulos, P.,Martin, S.,Philpott, M.,Picaud, S.,Hewings, D.S.,Uttakar, S.,Heightman, T.D.,Conway, S.J.,Knapp, S.,Brennan, P.E.
The design and synthesis of 5- and 6-isoxazolylbenzimidazoles as selective inhibitors of the BET bromodomains.
Medchemcomm, 4:140-144, 2013

PubMed Abstract: Simple 1-substituted 5- and 6-isoxazolyl-benzimidazoles have been shown to be potent inhibitors of the BET bromodomains with selectivity over the related bromodomain of CBP. The reported inhibitors were prepared from simple starting materials in two steps followed by separation of the regioisomers or regioselectively in three steps.

PubMed: 26682033
DOI: 10.1039/C2MD20189E

Experimental method

X-RAY DIFFRACTION (1.6 Å)