› 7la9

X-ray diffraction
2.2Å resolution

Crystal structure of the first bromodomain (BD1) of human BRD4 (BRD4-1) in complex with bivalent inhibitor NC-III-49-1

Released:
DOI: 10.2210/pdb7la9/pdb
PDB entry 7la9 coloured by chain, front view.
PDB entry 7la9 coloured by chain, side view.
PDB entry 7la9 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Bivalent BET Bromodomain Inhibitors Confer Increased Potency and Selectivity for BRDT via Protein Conformational Plasticity.
Guan X, Cheryala N, Karim RM, Chan A, Berndt N, Qi J, Georg GI, Schönbrunn E
J Med Chem (2022)
PMID: 35867655

Function and Biology Details

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

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-130144 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Bromodomain-containing protein 4 Chains: A, B, C, D, E, F
Molecule details ›
Chains: A, B, C, D, E, F
Length: 125 amino acids
Theoretical weight: 14.88 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: O60885 (Residues: 44-168; Coverage: 9%)
Gene names: BRD4, HUNK1
Sequence domains: Bromodomain

Ligands and Environments

5 bound ligands:
Ligand XR7 3 x XR7
Ligand EDO 14 x EDO
Ligand CL 8 x CL
Ligand NA 1 x NA
Ligand PEG 1 x PEG
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU MICROMAX-007 HF
Spacegroup: P31
Unit cell:
a: 114.126Å b: 114.126Å c: 94.834Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.185 0.185 0.208
Expression system: Escherichia coli

Quick links

Citations

3 review citations

BET Bromodomain Inhibitors: Novel Design Strategies and Therapeutic Applications.
To et al. (2023)
2 more