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Crystal structure of human caspase-1 in complex with 3-{6-[(8-hydroxy- quinoline-2-carbonyl)-amino]-2-thiophen-2-yl-hexanoylamino}-4-oxo- butyric acid
Analyse Crystal structure of human caspase-1 in complex with 3-{6-[(8-hydroxy… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1RWP
- Type
- protein
- Length
- 261 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Interleukin-1 beta convertase
- EC
- 3.4.22.36
- UniProt
- P29466
- Ligands
- HQC
- Pockets
- 2 · best druggability 0.52
Structure
x-ray diffraction · 2 distinct chains · 29% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Interleukin-1 beta convertase (EC 3.4.22.36) | protein | 173 | 30% helix, 19% strand | P29466 |
| B | Interleukin-1 beta convertase (EC 3.4.22.36) | protein | 88 | 27% helix, 16% strand | P29466 |
Ligands and binding sites
- HQC · 3-{6-[(8-hydroxy-quinoline-2-carbonyl)-amino]-2-thiophen-2-yl-hexanoylamino}-4-oxo-butyri 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.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 60 | 0.52 | 0.87 | 18 | empty |
| 2 | 64 | 0.33 | 0.76 | 19 | HQC |
Interfaces
1 interface between chains.
- A–B · 2731 Ų buried · 48 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
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 1RWP · PDBe 1RWP · UniProt P29466
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