MolNFT v1 · #129433 · protein
CH1 chimera of human 14-3-3 sigma with the HSPB6 phosphopeptide in a conformation with swapped phosphopeptides
5OK9 · 14-3-3 protein SIGMA,HEAT shock protein beta-6: “CH1 chimera of human 14-3-3 sigma with the HSPB6 phosphopeptide in a conformation with swapped phosphopeptides”. X-ray diffraction, 11 pockets (best druggability 0.75). MolNFT v1…
- PDB
- 5OK9
- Type
- protein
- Length
- 959 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 14-3-3 protein SIGMA,HEAT shock protein beta-6
- UniProt
- P31947, O14558
- Pockets
- 11 · best druggability 0.75
Structure
x-ray diffraction · 4 distinct chains · 79% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 14-3-3 protein SIGMA,HEAT shock protein beta-6 | protein | 238 | 78% helix, 0% strand | P31947, O14558 |
| B | 14-3-3 protein SIGMA,HEAT shock protein beta-6 | protein | 242 | 80% helix, 0% strand | P31947, O14558 |
| E | 14-3-3 protein SIGMA,HEAT shock protein beta-6 | protein | 240 | 78% helix, 0% strand | P31947, O14558 |
| F | 14-3-3 protein SIGMA,HEAT shock protein beta-6 | protein | 239 | 81% helix, 0% strand | P31947, O14558 |
Ligands and binding sites
- PEG · Di(hydroxyethyl)ether · additive · 5 copies · chains A, B, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 189 | 0.75 | 0.91 | 43 | empty |
| 2 | 280 | 0.61 | 0.79 | 28 | empty |
| 3 | 360 | 0.57 | 0.75 | 30 | PEG |
| 4 | 203 | 0.52 | 0.78 | 37 | empty |
| 5 | 137 | 0.51 | 0.80 | 19 | empty |
Interfaces
4 interfaces between chains.
- A–E · 1970 Ų buried · 31 hydrogen bonds · protein-protein
- B–F · 1441 Ų buried · 36 hydrogen bonds · protein-protein
- A–B · 969 Ų buried · 9 hydrogen bonds · protein-protein
- E–F · 608 Ų buried · 4 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified (phosphorylation).
Compared structures
- 5OK9 · CH1 chimera of human 14-3-3 sigma with the HSPB6 phosphopeptide in a conformation with… · 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 E against A, TM-score 0.93
- O14558 · AlphaFold monomer V2.0 prediction for heat shock protein beta-6 (O14558) · a predicted model of the same protein · chain A against A, TM-score 0.21
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
- Every structure of UniProt O14558
- Elsewhere: RCSB PDB 5OK9 · PDBe 5OK9 · UniProt P31947 · UniProt O14558
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