› 7m16

X-ray diffraction
1.42Å resolution

Triazole-based BET family bromodomain inhibitor bound to BRD4(D1)

Released:
DOI: 10.2210/pdb7m16/pdb
PDB entry 7m16 coloured by chain, front view.
PDB entry 7m16 coloured by chain, side view.
PDB entry 7m16 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Systematically Mitigating the p38alpha Activity of Triazole-based BET Inhibitors
Carlson AS, Cui H, Divakaran A, Johnson JA, Brunner RM, Pomerantz WCK, Topczewski JJ
ACS Med Chem Lett 10 1296-1301 (2019)

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: 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

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

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 24-ID-E
Spacegroup: P212121
Unit cell:
a: 32.551Å b: 47.398Å c: 79.816Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.194 0.192 0.215
Expression system: Escherichia coli BL21(DE3)

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