› 4yh4

X-ray diffraction
1.33Å resolution

Crystal structure of human BRD4(1) in complex with 4-[(5-phenylpyridin-3-yl)carbonyl]-3,4-dihydroquinoxalin-2(1H)-one (compound 19d)

Released:
DOI: 10.2210/pdb4yh4/pdb
PDB entry 4yh4 coloured by chain, front view.
PDB entry 4yh4 coloured by chain, side view.
PDB entry 4yh4 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of a new chemical series of BRD4(1) inhibitors using protein-ligand docking and structure-guided design.
Duffy BC, Liu S, Martin GS, Wang R, Hsia MM, Zhao H, Guo C, Ellis M, Quinn JF, Kharenko OA, Norek K, Gesner EM, Young PR, McLure KG, Wagner GS, Lakshminarasimhan D, White A, Suto RK, Hansen HC, Kitchen DB
Bioorg Med Chem Lett 25 2818-23 (2015)
PMID: 26022843

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 Chain: A
Molecule details ›
Chain: A
Length: 129 amino acids
Theoretical weight: 15.33 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: O60885 (Residues: 44-170; Coverage: 9%)
Gene names: BRD4, HUNK1
Sequence domains: Bromodomain
Structure domains: Bromodomain-like

Ligands and Environments

3 bound ligands:
Ligand Y81 1 x Y81
Ligand GOL 1 x GOL
Ligand NA 1 x NA
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: NSLS BEAMLINE X29A
Spacegroup: P212121
Unit cell:
a: 37.799Å b: 44.436Å c: 77.353Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.109 0.107 0.147
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

2 review citations

Docking Screens for Novel Ligands Conferring New Biology.
Irwin et al. (2016)
1 more