› 6uvm

X-ray diffraction
1.51Å resolution

Cocrystal of BRD4(D1) with a methyl carbamate thiazepane inhibitor

Released:
DOI: 10.2210/pdb6uvm/pdb
PDB 6uvm coloured by chain and viewed from the front.
PDB 6uvm coloured by chain and viewed from the side.
PDB 6uvm coloured by chain and viewed from the top.
Source organism: Homo sapiens
Primary publication:
Evaluating the Advantages of Using 3D-Enriched Fragments for Targeting BET Bromodomains.
Johnson JA, Nicolaou CA, Kirberger SE, Pandey AK, Hu H, Pomerantz WCK
ACS Med Chem Lett 10 1648-1654 (2019)
PMID: 31857841

Function and Biology Details

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

Structure analysis Details

Assembly composition:
monomeric (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

2 bound ligands:
Ligand QJA 1 x QJA
Ligand EDO 1 x EDO
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 24-ID-E
Spacegroup: P212121
Unit cell:
a: 37.359Å b: 44.24Å c: 78.326Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.19 0.188 0.218
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

4 review citations

19F NMR viewed through two different lenses: ligand-observed and protein-observed 19F NMR applications for fragment-based drug discovery.
Buchholz et al. (2021)
3 more