MolNFT v1 · #110658 · protein
Crystal structure of C-terminal modified tau peptide-hybrid 201D with 14-3-3SIGMA
4Y3B · 14-3-3 protein sigma: “Crystal structure of C-terminal modified tau peptide-hybrid 201D with 14-3-3SIGMA”. X-ray diffraction, 1 ligand (49F), 3 pockets (best druggability 0.55). MolNFT v1 #110658 on GenesisL1: 3D structure, binding…
- PDB
- 4Y3B
- Type
- protein
- Length
- 476 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-thr-[H][C@@]1(C(C2=CC=CC=C2)…
- UniProt
- P31947
- Ligands
- 49F
- Pockets
- 3 · best druggability 0.55
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 | protein | 229 | 80% helix, 0% strand | P31947 |
| B | 14-3-3 protein sigma | protein | 234 | 81% helix, 0% strand | P31947 |
| C | Arg-thr-pro-sep-leu-pro-thr-[H][C@@]1(C(C2=CC=CC=C2) C3=CC=CC=C3)CCCN1C | protein | 7 | 0% helix, 0% strand | — |
| D | Arg-thr-pro-sep-leu-pro-thr-[H][C@@]1(C(C2=CC=CC=C2) C3=CC=CC=C3)CCCN1C | 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 | 146 | 0.55 | 0.81 | 23 | 49F |
| 2 | 160 | 0.55 | 0.80 | 26 | empty |
| 3 | 260 | 0.48 | 0.73 | 29 | empty |
Interfaces
3 interfaces between chains.
- B–D · 467 Ų buried · 12 hydrogen bonds · protein-protein
- A–C · 458 Ų buried · 12 hydrogen bonds · protein-protein
- A–B · 181 Ų buried · 2 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (phosphorylation).
Compared structures
- 4Y3B · Crystal structure of C-terminal modified Tau peptide-hybrid 201D 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 4Y3B · PDBe 4Y3B · UniProt P31947
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