› 7r9c

X-ray diffraction
1.5Å resolution

Cocrystal of BRD4(D1) with N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine

Released:
DOI: 10.2210/pdb7r9c/pdb
PDB entry 7r9c coloured by chain, front view.
PDB entry 7r9c coloured by chain, side view.
PDB entry 7r9c coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
A Structure-based Design Approach for Generating High Affinity BRD4 D1-Selective Chemical Probes.
Cui H, Divakaran A, Hoell ZJ, Ellingson MO, Scholtz CR, Zahid H, Johnson JA, Griffith EC, Gee CT, Lee AL, Khanal S, Shi K, Aihara H, Shah VH, Lee RE, Harki DA, Pomerantz WCK
J Med Chem 65 2342-2360 (2022)
PMID: 35007061

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: 127 amino acids
Theoretical weight: 15.1 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: O60885 (Residues: 44-168; Coverage: 9%)
Gene names: BRD4, HUNK1
Sequence domains: Bromodomain

Ligands and Environments

3 bound ligands:
Ligand EDO 5 x EDO
Ligand 2IR 1 x 2IR
Ligand CL 1 x CL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 24-ID-C
Unit cell:
a: 29.948Å b: 37.553Å c: 110.959Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.17 0.168 0.216
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

3 review citations

Recent progress and structural analyses of domain-selective BET inhibitors.
Divakaran et al. (2023)
2 more

1 mention without citation

A Structure-based Design Approach for Generating High Affinity BRD4 D1-Selective Chemical Probes.
Cui et al. (2022)