First-in-class small molecule inhibitors of polycomb repressive complex 1 (PRC1) ring domain

Structure

solution nmr · 2 distinct chains · 34% helix, 19% strand (DSSP).

Ligands and binding sites

• U9E · 3-(2-chlorophenyl)-4-ethyl-5-(1~{H}-indol-4-yl)-1~{H}-pyrrole-2-carboxylic acid · ligand · chains A
• ZN · Zinc ion · metal · 4 copies · chains A, H

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

Pockets

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

Interfaces

1 interface between chains.

• A–H · 2366 Ų buried · 33 hydrogen bonds · protein-protein

Compared structures

• 7ND1 · First-in-class small molecule inhibitors of Polycomb Repressive Complex 1 (PRC1) RING… · the same entry in another collection · chain A against A, TM-score 1.00
• P35226 · AlphaFold monomer V2.0 prediction for polycomb complex protein bmi-1 (P35226) · a predicted model of the same protein · chain H against A, TM-score 0.99
• Q99496 · AlphaFold monomer V2.0 prediction for E3 ubiquitin-protein ligase RING2 (Q99496) · a predicted model of the same protein · chain A against A, TM-score 0.86

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 Q99496
• Every structure of UniProt P35226
• Elsewhere: RCSB PDB 7ND1 · PDBe 7ND1 · UniProt Q99496 · UniProt P35226