MolNFT v1 · #89181 · protein
Small-molecule inhibitors of 14-3-3 protein-protein interactions from virtual screening
4DHR · 14-3-3 protein sigma: “Small-molecule inhibitors of 14-3-3 protein-protein interactions from virtual screening”. X-ray diffraction, 3 ligands (Y04, MG, CL), 1 pocket (best druggability 0.48). MolNFT v1 #89181 on GenesisL1: 3D…
- PDB
- 4DHR
- Type
- protein
- Length
- 228 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 14-3-3 protein sigma
- UniProt
- P31947
- Ligands
- Y04, MG, CL
- Pockets
- 1 · best druggability 0.48
Structure
x-ray diffraction · 1 distinct chain · 85% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 14-3-3 protein sigma | protein | 228 | 85% helix, 0% strand | P31947 |
Ligands and binding sites
- Y04 · (2-{2-[(2-chlorophenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid · ligand · chains A
- MG · Magnesium ion · metal · 5 copies · chains A
- CL · Chloride ion · ion · 2 copies · chains A
- GOL · Glycerol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 201 | 0.48 | 0.75 | 24 | Y04 |
Modifications
Observed in the structure: 1 modified (oxidation).
Compared structures
- 4DHR · Small-molecule inhibitors of 14-3-3 protein-protein interactions from virtual screening · the same entry in another collection · chain A against A, TM-score 1.00
- P31947 · AlphaFold monomer V2.0 prediction for 14-3-3 protein sigma (P31947) · a predicted model of the same protein · chain A against A, TM-score 0.96
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 P31947
- Elsewhere: RCSB PDB 4DHR · PDBe 4DHR · UniProt P31947
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.