MolNFT v1 · #110649 · protein
Crystal structure of C-terminal modified tau peptide-hybrid 109B with 14-3-3SIGMA
4Y32 · 14-3-3 protein sigma: “Crystal structure of C-terminal modified tau peptide-hybrid 109B with 14-3-3SIGMA”. X-ray diffraction, 1 ligand (49F), 3 pockets (best druggability 0.56). MolNFT v1 #110649 on GenesisL1: 3D structure, binding…
- PDB
- 4Y32
- Type
- protein
- Length
- 483 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 14-3-3 protein sigma; Arg-thr-pro-sep-leu-pro-CNC(C(C)O)C(=O)N1CCCC1CCOC
- UniProt
- P31947
- Ligands
- 49F
- Pockets
- 3 · best druggability 0.56
Structure
x-ray diffraction · 3 distinct chains · 74% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | 14-3-3 protein sigma | protein | 235 | 78% helix, 0% strand | P31947 |
| C | Arg-thr-pro-sep-leu-pro-CNC(C(C)O)C(=O)N1CCCC1CCOC | protein | 7 | 0% helix, 0% strand | — |
| D | Arg-thr-pro-sep-leu-pro-CNC(C(C)O)C(=O)N1CCCC1CCOC | protein | 6 | 0% helix, 0% strand | — |
Ligands and binding sites
- 49F · (2S)-2-(2-methoxyethyl)pyrrolidine · ligand · chains A, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 162 | 0.56 | 0.81 | 24 | empty |
| 2 | 137 | 0.54 | 0.81 | 23 | 49F |
| 3 | 251 | 0.47 | 0.73 | 31 | empty |
Interfaces
3 interfaces between chains.
- A–C · 466 Ų buried · 12 hydrogen bonds · protein-protein
- B–D · 435 Ų buried · 12 hydrogen bonds · protein-protein
- A–B · 135 Ų buried · 1 hydrogen bond · protein-protein
Modifications
Observed in the structure: 2 modified, 1 covalent (phosphorylation, covalent ligand).
Compared structures
- 4Y32 · Crystal structure of C-terminal modified Tau peptide-hybrid 109B 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 0.95
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 4Y32 · PDBe 4Y32 · UniProt P31947
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