Crystal structure of brdt bromodomain 2 in complex with cdd-1102

Structure

x-ray diffraction · 2 distinct chains · 69% helix, 0% strand (DSSP).

Ligands and binding sites

• XWP · N~1~-(5-{[3-(4-amino-2-methylphenyl)-1-methyl-1H-indazole-5-carbonyl]amino}-2-methylphenyl)-N~4~-methylbenzene-1,4-dicarboxamide · ligand · 2 copies · chains A, B
• BME · Beta-mercaptoethanol · additive · 2 copies · chains A, B

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

Pockets

2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 268 Ų buried · 1 hydrogen bond · protein-protein

Compared structures

• 7L9A · Crystal structure of BRDT bromodomain 2 in complex with CDD-1102 · the same entry in another collection · chain A against A, TM-score 1.00
• Q58F21 · AlphaFold monomer V2.0 prediction for bromodomain testis-specific protein (Q58F21) · a predicted model of the same protein · chain B against A, TM-score 0.93

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 Q58F21
• Elsewhere: RCSB PDB 7L9A · PDBe 7L9A · UniProt Q58F21