Crystal structure of human BCL6 btb domain in complex with compound 12C and its enantiomer 12B

Structure

x-ray diffraction · 2 distinct chains · 53% helix, 12% strand (DSSP).

Ligands and binding sites

• VHN · (2S)-2-[[6-[(2-chloranyl-3-cyano-pyridin-4-yl)amino]-2-oxidanylidene-1H-quinolin-4-yl]amino]-N-methyl-propanamide · ligand · chains A
• VHZ · (2R)-2-[[6-[(2-chloranyl-3-cyano-pyridin-4-yl)amino]-2-oxidanylidene-1H-quinolin-4-yl]amino]-N-methyl-propanamide · ligand · chains A
• CL · Chloride ion · ion · 2 copies · chains A
• EDO · 1,2-ethanediol · additive · 6 copies · chains A, B

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

Interfaces

1 interface between chains.

• A–B · 287 Ų buried · 3 hydrogen bonds · protein-protein

Compared structures

• 7OKJ · Crystal structure of human BCL6 BTB domain in complex with compound 12c and its… · the same entry in another collection · chain A against A, TM-score 1.00
• P41182 · AlphaFold monomer V2.0 prediction for B-cell lymphoma 6 protein (P41182) · a predicted model of the same protein · chain A against A, TM-score 0.32

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 P41182
• Elsewhere: RCSB PDB 7OKJ · PDBe 7OKJ · UniProt P41182