Crebbp bromodomain in complex with cpd 44 (3-((5-acetyl-1- (cyclopropylmethyl)-4,5,6,7-tetrahydro-1H-PYRAZOLO[4,3-C]PYRIDIN-3- YL)AMINO)-N-isopropylbenzamide)

Structure

x-ray diffraction · 1 distinct chain · 68% helix, 0% strand (DSSP).

Ligands and binding sites

• 6XG · 3-[[1-(cyclopropylmethyl)-5-ethanoyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]amino]-~{N}-propan-2-yl-benzamide · ligand · 3 copies · chains A, B, C
• EDO · 1,2-ethanediol · additive · 8 copies · chains A, B, C

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

Pockets

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

Interfaces

2 interfaces between chains.

• B–C · 595 Ų buried · 6 hydrogen bonds · protein-protein
• A–B · 585 Ų buried · 7 hydrogen bonds · protein-protein

Compared structures

• 5KTW · CREBBP bromodomain in complex with Cpd 44 (3-((5-acetyl-1-(cyclopropylmethyl)-4,5,6,7-tetr… · the same entry in another collection · chain A against A, TM-score 1.00
• Q92793 · AlphaFold monomer V2.0 prediction for creb-binding protein (Q92793) · 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 Q92793
• Elsewhere: RCSB PDB 5KTW · PDBe 5KTW · UniProt Q92793