› 7nq9

X-ray diffraction
1.6Å resolution

C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 2-benzyl-N-cyclopropyl-6-(1-methyl-1H-1,2,3-triazol-4-yl)isonicotinamide

Released:
DOI: 10.2210/pdb7nq9/pdb
PDB entry 7nq9 coloured by chain, front view.
PDB entry 7nq9 coloured by chain, side view.
PDB entry 7nq9 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Template-Hopping Approach Leads to Potent, Selective, and Highly Soluble Bromo and Extraterminal Domain (BET) Second Bromodomain (BD2) Inhibitors.
Aylott HE, Atkinson SJ, Bamborough P, Bassil A, Chung CW, Gordon L, Grandi P, Gray JRJ, Harrison LA, Hayhow TG, Messenger C, Mitchell D, Phillipou A, Preston A, Prinjha RK, Rianjongdee F, Rioja I, Seal JT, Wall ID, Watson RJ, Woolven JM, Demont EH
J Med Chem 64 3249-3281 (2021)
PMID: 33662213

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 UMB 1 x UMB
Ligand EDO 5 x EDO
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU FR-E+ SUPERBRIGHT
Spacegroup: P21212
Unit cell:
a: 71.759Å b: 52.443Å c: 32.07Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.154 0.153 0.178
Expression system: Escherichia coli

Quick links

Citations

3 review citations

Recent progress and structural analyses of domain-selective BET inhibitors.
Divakaran et al. (2023)
2 more