Structure of an ml-IAP/XIAP chimera bound to a 9MER peptide derived from smac

Structure

x-ray diffraction · 4 distinct chains · 43% helix, 11% strand (DSSP).

Ligands and binding sites

• ZN · Zinc ion · metal · 2 copies · chains A, B
• LI · Lithium ion · metal · chains B
• EDO · 1,2-ethanediol · additive · 2 copies · chains A, B
• BTB · 2-[bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol · additive · chains B

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

Pockets

1 pocket found on a 1 Å grid, 0 with a druggability of 0.5 or more.

Interfaces

3 interfaces between chains.

• A–B · 395 Ų buried · 1 hydrogen bond · protein-protein
• B–D · 391 Ų buried · 11 hydrogen bonds · protein-protein
• A–C · 336 Ų buried · 8 hydrogen bonds · protein-protein

Compared structures

• 1TW6 · Structure of an ML-IAP/XIAP chimera bound to a 9mer peptide derived from Smac · the same entry in another collection · chain D against D, TM-score 1.00
• Q96CA5 · AlphaFold monomer V2.0 prediction for baculoviral iap repeat- containing protein 7… · a predicted model of the same protein · chain B against A, TM-score 0.97
• Q9NR28 · AlphaFold monomer V2.0 prediction for diablo homolog, mitochondrial (Q9NR28) · a predicted model of the same protein · chain C against A, TM-score 0.85

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 Q96CA5
• Every structure of UniProt Q9NR28
• Elsewhere: RCSB PDB 1TW6 · PDBe 1TW6 · UniProt Q96CA5 · UniProt Q9NR28