4Z1S: Bromodomain-containing protein 4

Crystal structure of the first bromodomain of human BRD4 with benzotriazolo-diazepine scaffold. Determined by X-ray diffraction at 1.06 Å resolution. Released 8 Apr 2015.

Method: X-ray diffraction
Resolution: 1.06 Å
Organism: Homo sapiens
Chains: 2
Atoms: 2,502
Mol. weight: 30.57 kDa
Ligands: 559
Released: 8 Apr 2015

Explore 4Z1S in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

4Z1S contains 20 α-helices and 0 β-strands across 2 chains. 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: 9 helices, 0 β-strands

Element	Residues	Length
α-helix	44-49	6
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

Chain B: 11 helices, 0 β-strands

Element	Residues	Length
α-helix	44-49	6
α-helix	61-65	5
α-helix	66-71	6
α-helix	72-76	5
α-helix	81-83	3
α-helix	89-92	4
α-helix	97-100	4
α-helix	107-115	9
α-helix	122-139	18
α-helix	145-160	16
α-helix	161-163	3

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Bromodomain-containing protein 4	A, B	protein	126	Homo sapiens	O60885 (AlphaFold model)

Sequence of entity 1 (A, B), FASTA

>4Z1S_1 Bromodomain-containing protein 4 (chains A, B)
GSTNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKI
IKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQK
INELPT

Ligands and cofactors

ID	Name	Formula	Copies
559	5-[(4S)-6-(4-chlorophenyl)-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1…	C23 H21 Cl N6	2

Primary citation

Discovery of Benzotriazolo[4,3-d][1,4]diazepines as Orally Active Inhibitors of BET Bromodomains. Taylor, A.M., Vaswani, R.G., Gehling, V.S. et al. ACS Med Chem Lett (2016) 7:145-150. DOI 10.1021/ml500411h · 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

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