› 5or8

X-ray diffraction
2.4Å resolution

Crystal Structure of BAZ2A bromodomain in complex with 1,3-dimethyl-benzimidazolone compound 1

Released:
DOI: 10.2210/pdb5or8/pdb
PDB entry 5or8 coloured by chain, front view.
PDB entry 5or8 coloured by chain, side view.
PDB entry 5or8 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of Inhibitors of Four Bromodomains by Fragment-Anchored Ligand Docking.
Marchand JR, Dalle Vedove A, Lolli G, Caflisch A
J Chem Inf Model 57 2584-2597 (2017)
PMID: 28862840

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-193785 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Bromodomain adjacent to zinc finger domain protein 2A Chain: A
Molecule details ›
Chain: A
Length: 106 amino acids
Theoretical weight: 12.51 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: Q9UIF9 (Residues: 1796-1899; Coverage: 6%)
Gene names: BAZ2A, KIAA0314, TIP5
Sequence domains: Bromodomain
Structure domains: Bromodomain-like

Ligands and Environments

1 bound ligand:
Ligand JR4 1 x JR4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ELETTRA BEAMLINE 5.2R
Spacegroup: P3121
Unit cell:
a: 95.136Å b: 95.136Å c: 32.653Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.207 0.205 0.243
Expression system: Escherichia coli

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Citations

1 review citation

Solvents to Fragments to Drugs: MD Applications in Drug Design.
Defelipe et al. (2018)
5 other articles