Structure of the bir domain from ml-iap bound to a peptidomimetic

Structure

x-ray diffraction · 4 distinct chains · 45% helix, 11% strand (DSSP).

Ligands and binding sites

• 389 · L-alanyl-L-valyl-N-(2,2-diphenylethyl)-L-prolinamide · ligand · chains E
• ZN · Zinc ion · metal · 5 copies · chains A, B, C, D, E
• P33 · 3,6,9,12,15,18-hexaoxaicosane-1,20-diol · additive · 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, 4 with a druggability of 0.5 or more.

Interfaces

6 interfaces between chains.

• A–D · 1091 Ų buried · 22 hydrogen bonds · protein-protein
• B–C · 1079 Ų buried · 19 hydrogen bonds · protein-protein
• B–D · 387 Ų buried · 2 hydrogen bonds · protein-protein
• A–C · 363 Ų buried · 1 hydrogen bond · protein-protein
• D–E · 344 Ų buried · 8 hydrogen bonds · protein-protein

Compared structures

• 3F7G · Structure of the BIR domain from ML-IAP bound to a peptidomimetic · the same entry in another collection · chain E against E, 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 E against A, TM-score 0.98

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
• Elsewhere: RCSB PDB 3F7G · PDBe 3F7G · UniProt Q96CA5