N-terminal bromodomain of human BRD4 with 7-(3,4-dimethoxyphenyl)-N- (1,1-dioxo-1-thian-4-yl)-5-methyl-4-oxo-4H,5H-thieno-3,2-C-pyridine- 2- carboxamide

Structure

x-ray diffraction · 3 distinct chains · 56% helix, 0% strand (DSSP).

Ligands and binding sites

• TVU · N-[1,1-bis(oxidanylidene)thian-4-yl]-7-(3,4-dimethoxyphenyl)-5-methyl-4-oxidanylidene-thieno[3,2-c]pyridine-2-carboxamide · ligand · 3 copies · chains A, B, C
• CA · Calcium ion · metal · 2 copies · chains A, B
• EDO · 1,2-ethanediol · additive · 3 copies · chains A, B, C

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

Pockets

8 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Interfaces

2 interfaces between chains.

• B–C · 361 Ų buried · 6 hydrogen bonds · protein-protein
• A–B · 342 Ų buried · 5 hydrogen bonds · protein-protein

Compared structures

• 4UIX · N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 7-(3,4-dimethoxyphenyl)-N-(1,1-dioxo-1-thian-4-y… · the same entry in another collection · chain A against A, TM-score 1.00
• O60885 · AlphaFold monomer V2.0 prediction for bromodomain-containing protein 4 (O60885) · a predicted model of the same protein · chain B against A, TM-score 0.98

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 O60885
• Elsewhere: RCSB PDB 4UIX · PDBe 4UIX · UniProt O60885