Crystal structure of CIAP1-BIR3 in complex with a covalently bound sm

Structure

x-ray diffraction · 2 distinct chains · 43% helix, 8% strand (DSSP).

Ligands and binding sites

• C3K · (3~{S},6~{S},7~{R},9~{a}~{S})-6-[[(2~{S})-2-(methylamino)propanoyl]amino]-5-oxidanylidene-~{N}-(phenylmethyl)-7-[(propanoylamino)methyl]-3,6,7,8,9,9~{a}-hexahydropyrrolo[1,2-a]azepine-3-carboxamide · ligand · 2 copies · chains A, C
• ZN · Zinc ion · metal · 2 copies · chains A, C

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

Pockets

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

Interfaces

1 interface between chains.

• A–C · 206 Ų buried · 0 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 2 covalent (covalent ligand).

Compared structures

• 6EXW · Crystal structure of cIAP1-BIR3 in complex with a covalently bound SM · 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 A 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 6EXW · PDBe 6EXW · UniProt Q13490