MolNFT v1 · #143889 · protein
Complex of 14-3-3 theta with an IRSP53 peptide phosphorylated at T360
6BCY · 14-3-3 protein theta: “Complex of 14-3-3 theta with an IRSP53 peptide phosphorylated at T360”. X-ray diffraction, 1 ligand (MG), 12 pockets (best druggability 0.80). MolNFT v1 #143889 on GenesisL1: 3D structure, binding sites and…
- PDB
- 6BCY
- Type
- protein
- Length
- 959 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 14-3-3 protein theta; Insulin receptor substrate protein of 53 kda, peptide (IRSP53)
- UniProt
- Q3SZI4
- Ligands
- MG
- Pockets
- 12 · best druggability 0.80
Structure
x-ray diffraction · 3 distinct chains · 76% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, E, F | 14-3-3 protein theta | protein | 230 | 83% helix, 0% strand | Q3SZI4 |
| C, D, G | Insulin receptor substrate protein of 53 kda, peptide (IRSP53) | protein | 10 | 0% helix, 0% strand | — |
| H | Insulin receptor substrate protein of 53 kda, peptide (IRSP53) | protein | 9 | 0% helix, 0% strand | — |
Ligands and binding sites
- MG · Magnesium ion · metal · 2 copies · chains B, D, F, H
- PG4 · Tetraethylene glycol · additive · 3 copies · chains B, F, E
- PEG · Di(hydroxyethyl)ether · additive · 2 copies · chains A, E
- 1PE · Pentaethylene glycol · additive · 2 copies · chains A, B, F
- PE4 · 2-{2-[2-(2-{2-[2-(2-ethoxy-ethoxy)-ethoxy]-ethoxy}-ethoxy)-ethoxy]-ethoxy}-ethanol · additive · chains B, E, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 799 | 0.80 | 0.84 | 79 | PG4, PEG, PE4 |
| 2 | 431 | 0.66 | 0.79 | 28 | empty |
| 3 | 629 | 0.66 | 0.76 | 42 | empty |
| 4 | 309 | 0.64 | 0.80 | 36 | 1PE |
| 5 | 158 | 0.52 | 0.79 | 21 | empty |
Interfaces
9 interfaces between chains.
- E–F · 1031 Ų buried · 11 hydrogen bonds · protein-protein
- A–B · 1002 Ų buried · 8 hydrogen bonds · protein-protein
- B–D · 759 Ų buried · 18 hydrogen bonds · protein-protein
- A–C · 740 Ų buried · 20 hydrogen bonds · protein-protein
- E–G · 724 Ų buried · 16 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified (phosphorylation).
Compared structures
- 6BCY · Complex of 14-3-3 theta with an IRSp53 peptide phosphorylated at T360 · the same entry in another collection · chain H against H, TM-score 1.00
- Q3SZI4 · AlphaFold monomer V2.0 prediction for 14-3-3 protein theta (Q3SZI4) · a predicted model of the same protein · chain A against A, TM-score 0.98
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 Q3SZI4
- Elsewhere: RCSB PDB 6BCY · PDBe 6BCY · UniProt Q3SZI4
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