CIAP1-BIR3 in complex with a divalent smac mimetic

Structure

x-ray diffraction · 4 distinct chains · 45% helix, 8% strand (DSSP).

Ligands and binding sites

• 0O6 · (3S,6S,7S,9aS,3'S,6'S,7'S,9a'S)-N,N'-(benzene-1,4-diylbis{butane-4,1-diyl-1H-1,2,3-triazole-1,4-diyl[(S)-phenylmethanediyl]})bis[7-(hydroxymethyl)-6-{[(2S)-2-(methylamino)butanoyl]amino}-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide] · ligand · 2 copies · chains A, C, D, B
• ZN · Zinc ion · metal · 4 copies · chains A, B, C, D

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

Pockets

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

Interfaces

4 interfaces between chains.

• A–C · 493 Ų buried · 7 hydrogen bonds · protein-protein
• B–D · 484 Ų buried · 5 hydrogen bonds · protein-protein
• C–D · 390 Ų buried · 3 hydrogen bonds · protein-protein
• A–B · 355 Ų buried · 1 hydrogen bond · protein-protein

Compared structures

• 4EB9 · cIAP1-BIR3 in complex with a divalent Smac mimetic · the same entry in another collection · chain B against B, TM-score 1.00
• Q13490 · AlphaFold monomer V2.0 prediction for baculoviral iap repeat- containing protein 2… · a predicted model of the same protein · chain B against A, TM-score 0.97

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 Q13490
• Elsewhere: RCSB PDB 4EB9 · PDBe 4EB9 · UniProt Q13490