6FO5: First domain of human bromodomain BRD4

First domain of human bromodomain BRD4 in complex with inhibitor #17. Determined by X-ray diffraction at 0.95 Å resolution. Released 20 Jun 2018.

Method: X-ray diffraction
Resolution: 0.95 Å
Organism: Homo sapiens
Chains: 1
Atoms: 1,320
Mol. weight: 15.68 kDa
Ligands: DZH
Released: 20 Jun 2018

Explore 6FO5 in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

6FO5 contains 11 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: 11 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	141	1
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

>6FO5_1 Bromodomain-containing protein 4 (chains A)
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKII
KTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKI
NELPTEE

Ligands and cofactors

ID	Name	Formula	Copies
DZH	~{N}-[[4-[[7-ethyl-2,6-bis(oxidanylidene)purin-3-yl]methyl]phenyl]methyl]-2-oxi…	C25 H26 N6 O5 S	1

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

Primary citation

Integrated Strategy for Lead Optimization Based on Fragment Growing: The Diversity-Oriented-Target-Focused-Synthesis Approach. Hoffer, L., Voitovich, Y.V., Raux, B. et al. J Med Chem (2018) 61:5719-5732. DOI 10.1021/acs.jmedchem.8b00653 · 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
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
7ZA8 1.04 Å, BRD4 in complex with FragLite6

Browse structure collections

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