MolNFT v1 · #96422 · protein
Caspase-3 specific unnatural amino acid-based peptides
4JJ7 · Caspase-8: “Caspase-3 specific unnatural amino acid-based peptides”. X-ray diffraction, 1 ligand (ACE), 2 pockets (best druggability 0.46). MolNFT v1 #96422 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4JJ7
- Type
- protein
- Length
- 246 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Caspase-8; Caspase inhibitor
- EC
- 3.4.22.61
- UniProt
- Q14790
- Ligands
- ACE
- Pockets
- 2 · best druggability 0.46
Structure
x-ray diffraction · 2 distinct chains · 30% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Caspase-8 (EC 3.4.22.61) | protein | 241 | 31% helix, 22% strand | Q14790 |
| B | Caspase inhibitor | protein | 5 | 0% helix, 20% strand | — |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 159 | 0.46 | 0.76 | 22 | ACE |
| 2 | 72 | 0.36 | 0.76 | 13 | DTD |
Interfaces
1 interface between chains.
- A–B · 480 Ų buried · 14 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified, 1 covalent (nonstandard, 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 Q14790
- Elsewhere: RCSB PDB 4JJ7 · PDBe 4JJ7 · UniProt Q14790
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