Crystal structure of the bromodomain of human BRG1 (SMARCA4) in complex with PFI-3 chemical probe

Structure

x-ray diffraction · resolution 2 · 1 distinct chain · 65% helix, 2% strand (DSSP).

Ligands and binding sites

• 5BW · (2E)-1-(2-hydroxyphenyl)-3-[(1R,4R)-5-(pyridin-2-yl)-2,5-diazabicyclo[2.2.1]hept-2-yl]prop-2-en-1-one · ligand · 2 copies · chains A, B
• ZN · Zinc ion · metal · 2 copies · chains A, B
• EDO · 1,2-ethanediol · additive · 6 copies · chains A, B

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

3 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 320 Ų buried · 2 hydrogen bonds · protein-protein

Compared structures

• 5DKD · Crystal structure of the bromodomain of human BRG1 (SMARCA4) in complex with pfi-3… · the same entry in another collection · chain A against A, TM-score 1.00
• P51532 · AlphaFold monomer V2.0 prediction for transcription activator BRG1 (P51532) · a predicted model of the same protein · chain A against A, TM-score 0.96

Analyse

• Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
• Every structure of UniProt P51532
• Elsewhere: RCSB PDB 5DKD · PDBe 5DKD · UniProt P51532