› 7yq9

X-ray diffraction
1.5Å resolution

Crystal structure of BRD4 bromodomain 1 (BD1) in complex with N-[2-(1H-indol-3-yl)ethyl]-3-(trifluoromethyl)[1,2,4]triazolo[4,3-b]pyridazin-6-amine

Released:
DOI: 10.2210/pdb7yq9/pdb
PDB entry 7yq9 coloured by chain, front view.
PDB entry 7yq9 coloured by chain, side view.
PDB entry 7yq9 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Crystal structure of [1,2,4]triazolo[4,3-b]pyridazine derivatives as BRD4 bromodomain inhibitors and structure-activity relationship study.
Kim JH, Pandit N, Yoo M, Park TH, Choi JU, Park CH, Jung KY, Lee BI
OpenAccess logo Sci Rep 13 10805 (2023)
PMID: 37402749

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: 15.03 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

3 bound ligands:
Ligand CL 2 x CL
Ligand JLX 2 x JLX
Ligand FMT 2 x FMT
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: PAL/PLS BEAMLINE 11C
Spacegroup: P21
Unit cell:
a: 47.498Å b: 32.398Å c: 79.474Å
α: 90° β: 89.99° γ: 90°
R-values:
R R work R free
0.18 0.179 0.2
Expression system: Escherichia coli BL21(DE3)

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