Discovery and the crystal structure of NS5 in complex with the N- terminal bromodomain of BRD2.

Structure

x-ray diffraction · 2 distinct chains · 63% helix, 0% strand (DSSP).

Ligands and binding sites

• BUX · 7-chloranyl-2-[(3-chlorophenyl)amino]pyrano[3,4-E][1, 3]oxazine-4,5-dione · ligand · chains A
• SO4 · Sulfate ion · ion · 2 copies · chains A, C
• DMS · Dimethyl sulfoxide · additive · 2 copies · chains B, C
• DTT · 2,3-dihydroxy-1,4-dithiobutane · additive · chains A
• GOL · Glycerol · additive · chains B
• PGE · Triethylene glycol · additive · chains B

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

Pockets

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

Interfaces

3 interfaces between chains.

• A–B · 1061 Ų buried · 10 hydrogen bonds · protein-protein
• A–C · 453 Ų buried · 1 hydrogen bond · protein-protein
• B–C · 103 Ų buried · 0 hydrogen bonds · protein-protein

Compared structures

• 6JKE · Discovery and the crystal structure of NS5 in complex with the N-terminal bromodomain of… · the same entry in another collection · chain A against A, TM-score 1.00
• P25440 · AlphaFold monomer V2.0 prediction for bromodomain-containing protein 2 (P25440) · a predicted model of the same protein · chain B against A, TM-score 0.99

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 P25440
• Elsewhere: RCSB PDB 6JKE · PDBe 6JKE · UniProt P25440