Structure of an ml-IAP/XIAP chimera bound to a peptidomimetic

Structure

x-ray diffraction · 2 distinct chains · 45% helix, 9% strand (DSSP).

Ligands and binding sites

• 851 · N-{(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl}-N~2~-methyl-L-alaninamide · ligand · 2 copies · chains A, B
• 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

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

Interfaces

1 interface between chains.

• A–B · 400 Ų buried · 2 hydrogen bonds · protein-protein

Compared structures

• 3GTA · Structure of an ML-IAP/XIAP chimera bound to a peptidomimetic · the same entry in another collection · chain A against A, TM-score 1.00

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 Q6R308
• Elsewhere: RCSB PDB 3GTA · PDBe 3GTA · UniProt Q6R308