Crystal structure of xiap BIR3 domain in complex with a smac-mimetic compound

Structure

x-ray diffraction · 1 distinct chain · 48% helix, 8% strand (DSSP).

Ligands and binding sites

• SMK · (3S,6S,7R,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-7-(2-aminoethyl)-N-(diphenylmethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide · ligand · 2 copies · chains A, B
• ZN · Zinc ion · metal · 2 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 · 469 Ų buried · 2 hydrogen bonds · protein-protein

Compared structures

• 3EYL · Crystal structure of XIAP BIR3 domain in complex with a Smac-mimetic compound · the same entry in another collection · chain A against A, TM-score 1.00
• P98170 · AlphaFold monomer V2.0 prediction for E3 ubiquitin-protein ligase xiap (P98170) · a predicted model of the same protein · chain A against A, TM-score 0.94

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 P98170
• Elsewhere: RCSB PDB 3EYL · PDBe 3EYL · UniProt P98170