› 4mr5

X-ray diffraction
1.63Å resolution

Crystal Structure of the second bromodomain of human BRD2 in complex with a quinazolinone ligand (RVX-OH)

Released:
DOI: 10.2210/pdb4mr5/pdb
PDB entry 4mr5 coloured by chain, front view.
PDB entry 4mr5 coloured by chain, side view.
PDB entry 4mr5 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
RVX-208, an inhibitor of BET transcriptional regulators with selectivity for the second bromodomain.
Picaud S, Wells C, Felletar I, Brotherton D, Martin S, Savitsky P, Diez-Dacal B, Philpott M, Bountra C, Lingard H, Fedorov O, Müller S, Brennan PE, Knapp S, Filippakopoulos P
Proc Natl Acad Sci U S A 110 19754-9 (2013)
PMID: 24248379

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: A
Molecule details ›
Chain: A
Length: 114 amino acids
Theoretical weight: 13.38 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P25440 (Residues: 344-455; Coverage: 14%)
Gene names: BRD2, KIAA9001, RING3
Sequence domains: Bromodomain
Structure domains: Bromodomain-like

Ligands and Environments

3 bound ligands:
Ligand EDO 4 x EDO
Ligand DMS 1 x DMS
Ligand 1K0 1 x 1K0
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU FR-E SUPERBRIGHT
Spacegroup: P21212
Unit cell:
a: 52.22Å b: 72.008Å c: 32.039Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.137 0.136 0.17
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

69 review citations

Cholesterol, inflammation and innate immunity.
Tall et al. (2015)
68 more

4 mentions without citation

Predictions of Ligand Selectivity from Absolute Binding Free Energy Calculations.
Aldeghi et al. (2017)
3 more