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5EIS

FIRST DOMAIN OF HUMAN BROMODOMAIN BRD4 IN COMPLEX WITH INHIBITOR 3-(4-Chlorobenzyl)-7-ethyl-3,7-dihydropurine-2,6-dione

Summary for 5EIS
Entry DOI10.2210/pdb5eis/pdb
DescriptorBromodomain-containing protein 4, 3-[(4-chlorophenyl)methyl]-7-ethyl-purine-2,6-dione, 1,2-ETHANEDIOL, ... (4 entities in total)
Functional Keywordsinhibitor, histone, epigenetic reader, bromodomain, brd4_bd1, transcription
Biological sourceHomo sapiens (Human)
More
Cellular locationNucleus: O60885
Total number of polymer chains1
Total formula weight15528.25
Authors
Raux, B.,Rebuffet, E.,Betzi, S.,Morelli, X. (deposition date: 2015-10-30, release date: 2016-01-20, Last modification date: 2024-01-10)
Primary citationRaux, B.,Voitovich, Y.,Derviaux, C.,Lugari, A.,Rebuffet, E.,Milhas, S.,Priet, S.,Roux, T.,Trinquet, E.,Guillemot, J.C.,Knapp, S.,Brunel, J.M.,Fedorov, A.Y.,Collette, Y.,Roche, P.,Betzi, S.,Combes, S.,Morelli, X.
Exploring Selective Inhibition of the First Bromodomain of the Human Bromodomain and Extra-terminal Domain (BET) Proteins.
J.Med.Chem., 59:1634-1641, 2016
Cited by
PubMed Abstract: A midthroughput screening follow-up program targeting the first bromodomain of the human BRD4 protein, BRD4(BD1), identified an acetylated-mimic xanthine derivative inhibitor. This compound binds with an affinity in the low micromolar range yet exerts suitable unexpected selectivity in vitro against the other members of the bromodomain and extra-terminal domain (BET) family. A structure-based program pinpointed a role of the ZA loop, paving the way for the development of potent and selective BET-BRDi probes.
PubMed: 26735842
DOI: 10.1021/acs.jmedchem.5b01708
PDB entries with the same primary citation
Experimental method
X-RAY DIFFRACTION (1.6 Å)
Structure validation

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