› 6mo9

X-ray diffraction
1.8Å resolution

N-terminal bromodomain of human BRD2 in complex with N-cyclopentyl-7-(3,5-dimethylisoxazol-4-yl)quinoline-5-sulfonamide inhibitor

Released:
DOI: 10.2210/pdb6mo9/pdb
Model geometry
Fit model/data
PDB entry 6mo9 coloured by chain, front view.
PDB entry 6mo9 coloured by chain, side view.
PDB entry 6mo9 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Structure-guided discovery of a novel, potent, and orally bioavailable 3,5-dimethylisoxazole aryl-benzimidazole BET bromodomain inhibitor.
Sperandio D, Aktoudianakis V, Babaoglu K, Chen X, Elbel K, Chin G, Corkey B, Du J, Jiang B, Kobayashi T, Mackman R, Martinez R, Yang H, Zablocki J, Kusam S, Jordan K, Webb H, Bates JG, Lad L, Mish M, Niedziela-Majka A, Metobo S, Sapre A, Hung M, Jin D, Fung W, Kan E, Eisenberg G, Larson N, Newby ZER, Lansdon E, Tay C, Neve RM, Shevick SL, Breckenridge DG
Bioorg Med Chem 27 457-469 (2019)
PMID: 30606676

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 Chains: A, B, C
Molecule details ›
Chains: A, B, C
Length: 126 amino acids
Theoretical weight: 14.92 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P25440 (Residues: 71-194; Coverage: 16%)
Gene names: BRD2, KIAA9001, RING3
Sequence domains: Bromodomain
Structure domains: Bromodomain-like

Ligands and Environments

1 bound ligand:
Ligand JVY 3 x JVY
No modified residues

Experiments and Validation Details

wwPDB Validation report is not available for this entry.
X-ray source: ALS BEAMLINE 5.0.1
Spacegroup: C2
Unit cell:
a: 116.003Å b: 55.629Å c: 68.34Å
α: 90° β: 95.04° γ: 90°
R-values:
R R work R free
0.196 0.194 0.233
Expression system: Escherichia coli

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Citations

2 review citations

Bromodomain inhibitors and therapeutic applications.
Gajjela et al. (2023)
1 more

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