› 6fo5

X-ray diffraction
0.95Å resolution

FIRST DOMAIN OF HUMAN BROMODOMAIN BRD4 IN COMPLEX WITH INHIBITOR #17

Released:
DOI: 10.2210/pdb6fo5/pdb
PDB entry 6fo5 coloured by chain, front view.
PDB entry 6fo5 coloured by chain, side view.
PDB entry 6fo5 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Integrated Strategy for Lead Optimization Based on Fragment Growing: The Diversity-Oriented-Target-Focused-Synthesis Approach.
Hoffer L, Voitovich YV, Raux B, Carrasco K, Muller C, Fedorov AY, Derviaux C, Amouric A, Betzi S, Horvath D, Varnek A, Collette Y, Combes S, Roche P, Morelli X
J Med Chem 61 5719-5732 (2018)
PMID: 29883107

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

Ligands and Environments

2 bound ligands:
Ligand DZH 1 x DZH
Ligand EDO 1 x EDO
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID29
Spacegroup: P212121
Unit cell:
a: 44.284Å b: 47.498Å c: 58.468Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.136 0.136 0.154
Expression system: Escherichia coli BL21

Quick links

Citations

4 review citations

In silico Strategies to Support Fragment-to-Lead Optimization in Drug Discovery.
de Souza Neto et al. (2020)
3 more

2 mentions without citation

Network pharmacology- and molecular docking-based investigation of the therapeutic potential and mechanism of daucosterol against multiple myeloma.
Zeng et al. (2023)
1 more