› 7mce

X-ray diffraction
1.76Å resolution

CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH 2-{(7P)-7-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-3-yl}propan-2-ol

Released:
DOI: 10.2210/pdb7mce/pdb
PDB entry 7mce coloured by chain, front view.
PDB entry 7mce coloured by chain, side view.
PDB entry 7mce coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Development of BET inhibitors as potential treatments for cancer: A new carboline chemotype.
Hill MD, Quesnelle C, Tokarski J, Fang H, Fanslau C, Haarhoff Z, Kramer M, Madari S, Wiebesiek A, Morrison J, Simmermacher-Mayer J, Sinz M, Westhouse R, Xie C, Zhao J, Huang L, Sheriff S, Yan C, Marsilio F, Everlof G, Zvyaga T, Lee F, Gavai AV, Degnan AP
Bioorg Med Chem Lett 51 128376 (2021)
PMID: 34560263

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: 128 amino acids
Theoretical weight: 15.21 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

1 bound ligand:
Ligand YWY 1 x YWY
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: CLSI BEAMLINE 08ID-1
Spacegroup: P3121
Unit cell:
a: 42.5Å b: 42.5Å c: 124.9Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.246 0.243 0.288
Expression system: Escherichia coli BL21(DE3)

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Citations

1 citations in other articles

Epigenetic alterations in canine mammary cancer.
Borges BDN. (2022)