Small molecule inhibitors of iap

Structure

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

Ligands and binding sites

• 7H9 · 1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-[[(3~{R})-3-methylmorpholin-4-yl]methyl]piperazin-4-ium-1-yl]ethanone · ligand · 2 copies · chains A, B
• ZN · Zinc ion · metal · 2 copies · chains A, B
• SO4 · Sulfate ion · ion · 5 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 · 582 Ų buried · 9 hydrogen bonds · protein-protein

Compared structures

• 5M6N · Small Molecule inhibitors of IAP · the same entry in another collection · chain A against A, 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 0.98

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 Q13490
• Elsewhere: RCSB PDB 5M6N · PDBe 5M6N · UniProt Q13490