MolNFT v1 · #148826 · protein
Crystal structure of C-terminal modified tau peptide-hybrid 3.2E with 14-3-3SIGMA
6FI4 · 14-3-3 protein sigma: “Crystal structure of C-terminal modified tau peptide-hybrid 3.2E with 14-3-3SIGMA”. X-ray diffraction, 4 ligands (60H, CA, NA), 1 pocket (best druggability 0.56). MolNFT v1 #148826 on GenesisL1: 3D structure…
- PDB
- 6FI4
- Type
- protein
- Length
- 226 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 14-3-3 protein sigma; Pro-sep-leu-pro-dva
- UniProt
- P31947
- Ligands
- 60H, CA, NA, CL
- Pockets
- 1 · best druggability 0.56
Structure
x-ray diffraction · 2 distinct chains · 78% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 14-3-3 protein sigma | protein | 221 | 80% helix, 0% strand | P31947 |
| B | Pro-sep-leu-pro-dva | protein | 5 | 0% helix, 0% strand | — |
Ligands and binding sites
- 60H · (2~{S})-2-(diphenylmethyl)pyrrolidine · ligand · chains A, B
- CA · Calcium ion · metal · chains A
- NA · Sodium ion · metal · chains A
- CL · Chloride ion · ion · 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 185 | 0.56 | 0.80 | 22 | 60H |
Interfaces
1 interface between chains.
- A–B · 433 Ų buried · 7 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 covalent, 1 d-amino, 1 modified (covalent ligand, D-amino acid, phosphorylation).
Compared structures
- 6FI4 · Crystal structure of C-terminal modified Tau peptide-hybrid 3.2e with 14-3-3sigma · 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 6FI4 · PDBe 6FI4 · UniProt P31947
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