Crystal structure of the first bromodomain (BD1) of human brdt bound to gxh-II-082

Structure

x-ray diffraction · 1 distinct chain · 62% helix, 0% strand (DSSP).

Ligands and binding sites

• ZMV · N,N'-[(1,16-dioxo-4,7,10,13-tetraoxahexadecane-1,16-diyl)di(piperidine-1,4-diyl)]bis{4-[(4-{4-chloro-3-[(2-methylpropane-2-sulfonyl)amino]anilino}-5-methylpyrimidin-2-yl)amino]-2-fluorobenzamide} · ligand · chains A, B

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 · 280 Ų buried · 0 hydrogen bonds · protein-protein

Compared structures

• 7MRD · Crystal structure of the first bromodomain (BD1) of human BRDT bound to GXH-II-082 · 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 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 Q58F21
• Elsewhere: RCSB PDB 7MRD · PDBe 7MRD · UniProt Q58F21