› 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 5or8 coloured by chain and viewed from the front.
PDB 5or8 coloured by chain and viewed from the side.
PDB 5or8 coloured by chain and viewed from the top.
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)
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)
2 other articles