Crystal structure of human caspase-1 with (3S,6S,10AS)-N-((2S,3S)-2- hydroxy-5-oxotetrahydrofuran-3-yl)-6-(isoquinoline-1-carboxamido)-5- OXODECAHYDROPYRROLO[1,2-A]AZOCINE-3-carboxamide (pge-3935199)

Structure

x-ray diffraction · 2 distinct chains · 26% helix, 20% strand (DSSP).

Ligands and binding sites

• N7N · (3~{S})-3-[[(3~{S},6~{S},10~{A}~{S})-6-(isoquinolin-1-ylcarbonylamino)-5-oxidanylidene-2,3,6,7,8,9,10, 10~{A}-octahydro-1~{H}-pyrrolo[1,2-a]azocin-3-yl]carbonylamino]-4-oxidanyl-butanoic acid · ligand · chains A, 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, 1 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 2708 Ų buried · 42 hydrogen bonds · protein-protein

Modifications

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

Compared structures

• 5MTK · Crystal structure of human Caspase-1 with (3S,6S,10aS)-N-((2S,3S)-2-hydroxy-5-oxotetrahydr… · 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 0.96

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 5MTK · PDBe 5MTK · UniProt P29466