MolNFT v1 · #21661 · protein
Caspase-7 in complex with fica allosteric inhibitor
1SHL: “Caspase-7 in complex with fica allosteric inhibitor”. X-ray diffraction, 1 ligand (FXN), 3 pockets (best druggability 0.73). MolNFT v1 #21661 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1SHL
- Type
- protein
- Length
- 398 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Caspase-7
- EC
- 3.4.22.-
- UniProt
- P55210
- Ligands
- FXN
- Pockets
- 3 · best druggability 0.73
Structure
x-ray diffraction · 2 distinct chains · 33% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Caspase-7 (EC 3.4.22.-) | protein | 198 | 34% helix, 23% strand | P55210 |
| B | Caspase-7 (EC 3.4.22.-) | protein | 200 | 33% helix, 26% strand | P55210 |
Ligands and binding sites
- FXN · 5-fluoro-1H-indole-2-carboxylic acid-(2-mercapto-ethyl)-amide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 613 | 0.73 | 0.80 | 44 | FXN |
| 2 | 91 | 0.35 | 0.75 | 19 | empty |
| 3 | 78 | 0.35 | 0.75 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 1036 Ų buried · 10 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 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 P55210
- Elsewhere: RCSB PDB 1SHL · PDBe 1SHL · UniProt P55210
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