Crystal structure of the fifth bromodomain of human PB1 in complex with compound 18

Structure

x-ray diffraction · 1 distinct chain · 61% helix, 2% strand (DSSP).

Ligands and binding sites

• 5XL · 6-chloranyl-3-[(dimethylamino)methyl]-4~{H}-pyrrolo[1,2-a]quinazolin-5-one · ligand · 2 copies · chains A, B
• EDO · 1,2-ethanediol · additive · 2 copies · chains A

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

Pockets

1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 694 Ų buried · 13 hydrogen bonds · protein-protein

Compared structures

• 5FH7 · Crystal structure of the fifth bromodomain of human PB1 in complex with compound 18 · the same entry in another collection · chain A against A, TM-score 1.00
• Q86U86 · AlphaFold monomer V2.0 prediction for protein polybromo-1 (Q86U86) · a predicted model of the same protein · chain A against A, TM-score 0.95

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 Q86U86
• Elsewhere: RCSB PDB 5FH7 · PDBe 5FH7 · UniProt Q86U86