› 5o3i

X-ray diffraction
1.2Å resolution

Human Brd2(BD2) mutant in complex with AL-tBu

Released:
DOI: 10.2210/pdb5o3i/pdb
PDB entry 5o3i coloured by chain, front view.
PDB entry 5o3i coloured by chain, side view.
PDB entry 5o3i coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition.
Runcie AC, Zengerle M, Chan KH, Testa A, van Beurden L, Baud MGJ, Epemolu O, Ellis LCJ, Read KD, Coulthard V, Brien A, Ciulli A
Chem Sci 9 2452-2468 (2018)
PMID: 29732121

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: 13.36 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21
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 9HN 1 x 9HN
Ligand CL 1 x CL
Ligand DQW 1 x DQW
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I04-1
Spacegroup: P21212
Unit cell:
a: 53.12Å b: 72.829Å c: 32.359Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.158 0.156 0.178
Expression system: Escherichia coli BL21

Quick links

Citations

7 review citations

Current strategies for the design of PROTAC linkers: a critical review.
Troup et al. (2020)
6 more