MolNFT v1 · #21659 · protein
Caspase-7 in complex with dica allosteric inhibitor
1SHJ: “Caspase-7 in complex with dica allosteric inhibitor”. X-ray diffraction, 2 ligands (NXN, SO4), 4 pockets (best druggability 0.70). MolNFT v1 #21659 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1SHJ
- Type
- protein
- Length
- 417 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
- NXN, SO4
- Pockets
- 4 · best druggability 0.70
Structure
x-ray diffraction · 2 distinct chains · 32% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Caspase-7 (EC 3.4.22.-) | protein | 208 | 32% helix, 25% strand | P55210 |
| B | Caspase-7 (EC 3.4.22.-) | protein | 209 | 33% helix, 24% strand | P55210 |
Ligands and binding sites
- NXN · 2-(2,4-dichloro-phenoxy)-N-(2-mercapto-ethyl)-acetamide · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 172 | 0.70 | 0.88 | 29 | NXN |
| 2 | 146 | 0.70 | 0.89 | 27 | NXN |
| 3 | 181 | 0.50 | 0.77 | 31 | empty |
| 4 | 162 | 0.47 | 0.76 | 28 | empty |
Interfaces
1 interface between chains.
- A–B · 1437 Ų buried · 17 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 1SHJ · PDBe 1SHJ · UniProt P55210
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