Succinic acid amides as P2-P3 replacements for inhibitors of interleukin-1BETA converting enzyme (ice or caspase 1)

Structure

x-ray diffraction · 2 distinct chains · 27% helix, 18% strand (DSSP).

Ligands and binding sites

• 3NS · (3S)-4-hydroxy-3-{[(2S)-4-{[2-(2-methyl-1H-benzimidazol-1-yl)ethyl]amino}-2-(1-methylethyl)-4-oxobutanoyl]amino}butanoic acid · ligand · 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 · 2613 Ų buried · 43 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 1 covalent (covalent ligand).

Compared structures

• 3NS7 · Succinic Acid Amides as P2-P3 Replacements for Inhibitors of Interleukin-1beta Converting… · the same entry in another collection · chain A against A, TM-score 1.00
• P29466 · AlphaFold monomer V2.0 prediction for caspase-1 (P29466) · a predicted model of the same protein · chain B against A, TM-score 0.95

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 P29466
• Elsewhere: RCSB PDB 3NS7 · PDBe 3NS7 · UniProt P29466