› 5ek9

X-ray diffraction
2.08Å resolution

Crystal structure of the second bromodomain of human BRD2 in complex with a tetrahydroquinoline inhibitor

Released:
DOI: 10.2210/pdb5ek9/pdb
PDB entry 5ek9 coloured by chain, front view.
PDB entry 5ek9 coloured by chain, side view.
PDB entry 5ek9 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Exploiting a water network to achieve enthalpy-driven, bromodomain-selective BET inhibitors.
Shadrick WR, Slavish PJ, Chai SC, Waddell B, Connelly M, Low JA, Tallant C, Young BM, Bharatham N, Knapp S, Boyd VA, Morfouace M, Roussel MF, Chen T, Lee RE, Kiplin Guy R, Shelat AA, Potter PM
Bioorg Med Chem 26 25-36 (2018)
PMID: 29170024

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-150461 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Bromodomain-containing protein 2 Chains: A, B
Molecule details ›
Chains: A, B
Length: 114 amino acids
Theoretical weight: 13.38 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P25440 (Residues: 344-455; Coverage: 14%)
Gene names: BRD2, KIAA9001, RING3
Sequence domains: Bromodomain
Structure domains: Bromodomain-like

Ligands and Environments

1 bound ligand:
Ligand 5P4 2 x 5P4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I02
Spacegroup: C2221
Unit cell:
a: 59.704Å b: 69.749Å c: 141.215Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.184 0.182 0.223
Expression system: Escherichia coli

Quick links

Citations

3 review citations

Inhibitors of bromodomain and extra-terminal proteins for treating multiple human diseases.
Kulikowski et al. (2021)
2 more

3 mentions without citation

New Druggable Targets for Rheumatoid Arthritis Based on Insights From Synovial Biology.
Sandhu et al. (2022)
2 more