› 7npy

X-ray diffraction
1.6Å resolution

C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 6-benzyl-N2-methyl-N4-((1S,2S)-2-methylcyclopropyl)pyridine-2,4-dicarboxamide

Released:
DOI: 10.2210/pdb7npy/pdb
PDB entry 7npy coloured by chain, front view.
PDB entry 7npy coloured by chain, side view.
PDB entry 7npy coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Identification of a Series of N-Methylpyridine-2-carboxamides as Potent and Selective Inhibitors of the Second Bromodomain (BD2) of the Bromo and Extra Terminal Domain (BET) Proteins.
Harrison LA, Atkinson SJ, Bassil A, Chung CW, Grandi P, Gray JRJ, Levernier E, Lewis A, Lugo D, Messenger C, Michon AM, Mitchell DJ, Preston A, Prinjha RK, Rioja I, Seal JT, Taylor S, Wall ID, Watson RJ, Woolven JM, Demont EH
J Med Chem 64 10742-10771 (2021)
PMID: 34232650

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-150461 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Bromodomain-containing protein 2 Chain: AAA
Molecule details ›
Chain: AAA
Length: 115 amino acids
Theoretical weight: 13.43 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P25440 (Residues: 344-455; Coverage: 14%)
Gene names: BRD2, KIAA9001, RING3
Sequence domains: Bromodomain

Ligands and Environments

2 bound ligands:
Ligand UL5 1 x UL5
Ligand EDO 3 x EDO
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU FR-E+ SUPERBRIGHT
Spacegroup: P21212
Unit cell:
a: 72.047Å b: 52.31Å c: 32.087Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.147 0.146 0.173
Expression system: Escherichia coli

Quick links

Citations

3 review citations

Targeting bromodomain-containing proteins: research advances of drug discovery.
Pan et al. (2023)
2 more