› 5i80

X-ray diffraction
1.45Å resolution

BRD4 in complex with Cpd2 (N,N-dimethyl-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)benzamide)

Released:
DOI: 10.2210/pdb5i80/pdb
PDB entry 5i80 coloured by chain, front view.
PDB entry 5i80 coloured by chain, side view.
PDB entry 5i80 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Diving into the Water: Inducible Binding Conformations for BRD4, TAF1(2), BRD9, and CECR2 Bromodomains.
Crawford TD, Tsui V, Flynn EM, Wang S, Taylor AM, Côté A, Audia JE, Beresini MH, Burdick DJ, Cummings R, Dakin LA, Duplessis M, Good AC, Hewitt MC, Huang HR, Jayaram H, Kiefer JR, Jiang Y, Murray J, Nasveschuk CG, Pardo E, Poy F, Romero FA, Tang Y, Wang J, Xu Z, Zawadzke LE, Zhu X, Albrecht BK, Magnuson SR, Bellon S, Cochran AG
J Med Chem 59 5391-402 (2016)
PMID: 27219867

Function and Biology Details

Biochemical function:
  • not assigned
Biological process:
  • not assigned
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-130112 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Bromodomain-containing protein 4 Chain: A
Molecule details ›
Chain: A
Length: 126 amino acids
Theoretical weight: 14.94 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: O60885 (Residues: 42-167; Coverage: 9%)
Gene names: BRD4, HUNK1
Sequence domains: Bromodomain
Structure domains: Bromodomain-like

Ligands and Environments

3 bound ligands:
Ligand 67B 1 x 67B
Ligand EDO 2 x EDO
Ligand DMS 1 x DMS
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRF BEAMLINE BL17U
Spacegroup: P212121
Unit cell:
a: 43.693Å b: 48.67Å c: 59.933Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.155 0.153 0.202
Expression system: Escherichia coli

Quick links

Citations

10 review citations

Lysine Acetylation Goes Global: From Epigenetics to Metabolism and Therapeutics.
Ali et al. (2018)
9 more

2 mentions without citation

Recent PELE Developments and Applications in Drug Discovery Campaigns.
Puch-Giner et al. (2022)
1 more