5EI4: First domain of human bromodomain BRD4

First domain of human bromodomain BRD4 in complex with inhibitor 8-(5-Amino-1H-[1,2,4]triazol-3-ylsulfanylmethyl)-3-(4-chlorobenzyl)-7-ethyl-3,7-dihydropurine-2,6-dione. Determined by X-ray diffraction at 1.05 Å resolution. Released 20 Jan 2016.

Method: X-ray diffraction
Resolution: 1.05 Å
Organism: Homo sapiens
Chains: 1
Atoms: 1,312
Mol. weight: 15.59 kDa
Ligands: 5NV
Released: 20 Jan 2016

Explore 5EI4 in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

5EI4 contains 10 α-helices and 0 β-strands across 1 chain. Residue ranges use author residue numbering, as in the PDB file, from PDBe. To see them in 3D, choose the Cartoon representation with Secondary structure coloring: helices, sheets and coils get different colors.

Chain A: 10 helices, 0 β-strands

Element	Residues	Length
α-helix	43-49	7
α-helix	61-65	5
α-helix	66-71	6
α-helix	72-75	4
α-helix	81-83	3
α-helix	97-100	4
α-helix	107-115	9
α-helix	122-139	18
α-helix	145-161	17
α-helix	164-167	4

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Bromodomain-containing protein 4	A	protein	127	Homo sapiens	O60885 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>5EI4_1 Bromodomain-containing protein 4 (chains A)
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKII
KTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKI
NELPTEE

Ligands and cofactors

ID	Name	Formula	Copies
5NV	8-[(3-azanyl-1~{H}-1,2,4-triazol-5-yl)sulfanylmethyl]-3-[(4-chlorophenyl)methyl…	C17 H17 Cl N8 O2 S	1

Water and common crystallization additives (EDO) are not listed.

Primary citation

Exploring Selective Inhibition of the First Bromodomain of the Human Bromodomain and Extra-terminal Domain (BET) Proteins. Raux, B., Voitovich, Y., Derviaux, C. et al. J Med Chem (2016) 59:1634-1641. DOI 10.1021/acs.jmedchem.5b01708 · PubMed

Other PDB entries of the same protein (UniProt O60885 (AlphaFold model), which also has an AlphaFold model), best resolution first:

4QB3 0.94 Å, Crystal structure of the first bromodomain of human BRD4 in complex with Olinone
6FO5 0.95 Å, First domain of human bromodomain BRD4 in complex with inhibitor #17
7Z9W 0.99 Å, BRD4 in complex with FragLite1
4ZC9 0.99 Å, Crystal Structure of the BRD4a/DB-2-190 complex
9P34 0.99 Å, Crystal structure of the Bromo domain 1 in human Bromodomain Containing Protein 4 with a…
6I7Y 1.0 Å, Crystal Structure of the first bromodomain of BRD4 in complex with RT56
7ZAJ 1.0 Å, BRD4 in complex with FragLite16
8YMG 1.01 Å, BRD4-BD1 in complex with 7-[4-chloro-1-(tetrahydropyran-4-ylmethyl)imidazol-2-yl]-5-methy…
8YMI 1.01 Å, BRD4-BD1 in complex with 2-{[(3S)-1-benzylpyrrolidin-3-yl]methyl}-5-methyl-7-(1-methylpyr…
9P33 1.01 Å, Crystal structure of the Bromo domain 1 in human Bromodomain Containing Protein 4 with a…
8YMF 1.01 Å, BRD4-BD1 in complex with 7-[2-(cyclopropylmethoxy)phenyl]-5-methyl-2-[(1-methylsulfonyl-4…
7Z9Y 1.04 Å, BRD4 in complex with FragLite2

Browse structure collections

About this viewer

MolViewer shows 5EI4 directly in your browser with nothing to install. Switch between cartoon, ball-and-stick, spacefill and surface views, color by chain, secondary structure or B-factor, measure distances, angles and dihedrals, and share or embed the view.