MolNFT v1 · #21003 · protein
Crystal structure of human caspase-1 in complex with 4-oxo-3-[(6-{[4- (quinoxalin-2-ylamino)-benzoylamino]-methyl}-pyridine-3-carbonyl)- amino]-butyric acid
1RWW · Interleukin-1 beta convertase: “Crystal structure of human caspase-1 in complex with 4-oxo-3-[(6-{[4…”. X-ray diffraction, 1 ligand (OQB), 1 pocket (best druggability 0.54). MolNFT v1 #21003 on GenesisL1: 3D structure, binding sites…
- PDB
- 1RWW
- Type
- protein
- Length
- 263 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
- OQB
- Pockets
- 1 · best druggability 0.54
Structure
x-ray diffraction · 2 distinct chains · 29% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Interleukin-1 beta convertase (EC 3.4.22.36) | protein | 175 | 30% helix, 19% strand | P29466 |
| B | Interleukin-1 beta convertase (EC 3.4.22.36) | protein | 88 | 27% helix, 18% strand | P29466 |
Ligands and binding sites
- OQB · 4-oxo-3-[(6-{[4-(quinoxalin-2-ylamino)-benzoylamino]-methyl}-pyridine-3-carbonyl)-amino]-butyric acid · ligand · chains A, B
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.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 54 | 0.54 | 0.89 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 2714 Ų buried · 45 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 1RWW · PDBe 1RWW · UniProt P29466
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