› 6mh1

X-ray diffraction
1.6Å resolution

CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH HU-10, A 1,4,5-Trisubstituted Imidazole Analogue

Released:
DOI: 10.2210/pdb6mh1/pdb
PDB entry 6mh1 coloured by chain, front view.
PDB entry 6mh1 coloured by chain, side view.
PDB entry 6mh1 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Molecular Basis for the N-Terminal Bromodomain-and-Extra-Terminal-Family Selectivity of a Dual Kinase-Bromodomain Inhibitor.
Divakaran A, Talluri SK, Ayoub AM, Mishra NK, Cui H, Widen JC, Berndt N, Zhu JY, Carlson AS, Topczewski JJ, Schonbrunn EK, Harki DA, Pomerantz WCK
J Med Chem 61 9316-9334 (2018)
PMID: 30253095

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 BL21(DE3)
UniProt:
  • Canonical: O60885 (Residues: 44-168; Coverage: 9%)
Gene names: BRD4, HUNK1
Sequence domains: Bromodomain

Ligands and Environments

2 bound ligands:
Ligand JQP 2 x JQP
Ligand EDO 3 x EDO
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU MICROMAX-007 HF
Spacegroup: P212121
Unit cell:
a: 41.83Å b: 59.51Å c: 111.42Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.161 0.159 0.202
Expression system: Escherichia coli BL21(DE3)

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Citations

9 review citations

Epigenetic polypharmacology: A new frontier for epi-drug discovery.
Tomaselli et al. (2020)
8 more

3 mentions without citation

Molecular Basis for the N-Terminal Bromodomain-and-Extra-Terminal-Family Selectivity of a Dual Kinase-Bromodomain Inhibitor.
Divakaran et al. (2018)
2 more