MolNFT v1 · #143886 · protein
Complex of 14-3-3 theta with an IRSP53 peptide phosphorylated at T340
6BCR · 14-3-3 protein theta: “Complex of 14-3-3 theta with an IRSP53 peptide phosphorylated at T340”. X-ray diffraction, 1 ligand (MG), 13 pockets (best druggability 0.76). MolNFT v1 #143886 on GenesisL1: 3D structure, binding sites and…
- PDB
- 6BCR
- 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
- P27348
- Ligands
- MG
- Pockets
- 13 · best druggability 0.76
Structure
x-ray diffraction · 4 distinct chains · 80% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, F | 14-3-3 protein theta | protein | 230 | 84% helix, 0% strand | P27348 |
| C, D | Insulin receptor substrate protein of 53 kda, peptide (IRSP53) | protein | 9 | 0% helix, 0% strand | — |
| E | 14-3-3 protein theta | protein | 231 | 84% helix, 0% strand | P27348 |
| G, H | Insulin receptor substrate protein of 53 kda, peptide (IRSP53) | protein | 10 | 0% helix, 0% strand | — |
Ligands and binding sites
- MG · Magnesium ion · metal · 5 copies · chains A, B, F, E
- PEG · Di(hydroxyethyl)ether · additive · 5 copies · chains A, B, F, E
- 1PE · Pentaethylene glycol · additive · 2 copies · chains A, B, E, F
- EDO · 1,2-ethanediol · additive · 2 copies · chains B, E, F
- ETF · Trifluoroethanol · additive · 2 copies · chains E, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 543 | 0.76 | 0.83 | 62 | PEG |
| 2 | 693 | 0.70 | 0.78 | 70 | MG, PEG |
| 3 | 481 | 0.70 | 0.80 | 29 | EDO |
| 4 | 538 | 0.68 | 0.79 | 30 | empty |
| 5 | 196 | 0.52 | 0.77 | 24 | empty |
Interfaces
13 interfaces between chains.
- E–F · 1053 Ų buried · 9 hydrogen bonds · protein-protein
- A–B · 1031 Ų buried · 12 hydrogen bonds · protein-protein
- E–G · 774 Ų buried · 19 hydrogen bonds · protein-protein
- A–C · 761 Ų buried · 15 hydrogen bonds · protein-protein
- B–D · 732 Ų buried · 16 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified (phosphorylation).
Compared structures
- 6BCR · Complex of 14-3-3 theta with an IRSp53 peptide phosphorylated at T340 · the same entry in another collection · chain H against H, TM-score 1.00
- P27348 · AlphaFold monomer V2.0 prediction for 14-3-3 protein theta (P27348) · 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 P27348
- Elsewhere: RCSB PDB 6BCR · PDBe 6BCR · UniProt P27348
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