Research workbench
Crystal structure of an estrogen receptor alpha 8-mer phosphopeptide in complex with 14-3-3SIGMA stabilized by PYRROLIDONE1
Analyse Crystal structure of an estrogen receptor alpha 8-mer phosphopeptide in complex… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6TJM
- Type
- protein
- Length
- 234 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 14-3-3 protein sigma; C-terminal phosphopeptide of human estrogen receptor alpha
- UniProt
- P31947
- Ligands
- NE5, MG
- Pockets
- 3 · best druggability 0.53
Structure
x-ray diffraction · 2 distinct chains · 79% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 14-3-3 protein sigma | protein | 229 | 81% helix, 0% strand | P31947 |
| B | C-terminal phosphopeptide of human estrogen receptor alpha | protein | 5 | 0% helix, 0% strand | — |
Ligands and binding sites
- NE5 · 5-[(2~{R})-2-(4-nitrophenyl)-4-oxidanyl-5-oxidanylidene-3-(phenylcarbonyl)-2~{H}-pyrrol-1-yl]-2-oxidanyl-benzoic acid · ligand · chains A, B
- MG · Magnesium ion · metal · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 176 | 0.53 | 0.79 | 25 | MG, NE5 |
| 2 | 57 | 0.43 | 0.83 | 19 | empty |
| 3 | 53 | 0.32 | 0.77 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 473 Ų buried · 11 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 modified (phosphorylation).
Compared structures
- 6TJM · Crystal structure of an Estrogen Receptor alpha 8-mer phosphopeptide in complex 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 A against A, TM-score 0.96
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 6TJM · PDBe 6TJM · UniProt P31947
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