› 5m39

X-ray diffraction
1.38Å resolution

Crystal structure of BRD4 BROMODOMAIN 1 IN COMPLEX WITH LIGAND 1

Released:
DOI: 10.2210/pdb5m39/pdb
PDB entry 5m39 coloured by chain, front view.
PDB entry 5m39 coloured by chain, side view.
PDB entry 5m39 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Direct NMR Probing of Hydration Shells of Protein Ligand Interfaces and Its Application to Drug Design.
Geist L, Mayer M, Cockcroft XL, Wolkerstorfer B, Kessler D, Engelhardt H, McConnell DB, Konrat R
J Med Chem 60 8708-8715 (2017)
PMID: 28910100

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 Chains: A, B
Molecule details ›
Chains: A, B
Length: 127 amino acids
Theoretical weight: 15.1 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: O60885 (Residues: 42-168; Coverage: 9%)
Gene names: BRD4, HUNK1
Sequence domains: Bromodomain
Structure domains: Bromodomain-like

Ligands and Environments

1 bound ligand:
Ligand 7EA 2 x 7EA
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X06SA
Spacegroup: P1
Unit cell:
a: 30.379Å b: 39.506Å c: 57.972Å
α: 99.71° β: 105.05° γ: 89.9°
R-values:
R R work R free
0.223 0.222 0.242
Expression system: Escherichia coli

Quick links

Citations

3 review citations

NMR as a "Gold Standard" Method in Drug Design and Discovery.
Emwas et al. (2020)
2 more

1 mention without citation

Drugging an undruggable pocket on KRAS.
Kessler et al. (2019)