Research workbench
Crystal structure of estrogen receptor beta complexed with way-244
Analyse Crystal structure of estrogen receptor beta complexed with way-244 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1X78
- Type
- protein
- Length
- 474 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Estrogen receptor beta; Steroid receptor coactivator-1
- UniProt
- Q92731
- Ligands
- 244
- Pockets
- 8 · best druggability 0.83
Structure
x-ray diffraction · 2 distinct chains · 72% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Estrogen receptor beta | protein | 228 | 72% helix, 4% strand | Q92731 |
| C, D | Steroid receptor coactivator-1 | protein | 9 | 67% helix, 0% strand | — |
Ligands and binding sites
- 244 · [5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-yl]acetonitrile · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 155 | 0.83 | 0.98 | 21 | 244 |
| 2 | 164 | 0.83 | 0.97 | 21 | 244 |
| 3 | 84 | 0.70 | 0.94 | 20 | empty |
| 4 | 362 | 0.63 | 0.79 | 33 | empty |
| 5 | 111 | 0.61 | 0.86 | 23 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1439 Ų buried · 12 hydrogen bonds · protein-protein
- A–C · 465 Ų buried · 4 hydrogen bonds · protein-protein
- B–D · 464 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 1X78 · Crystal structure of estrogen receptor beta complexed with way-244 · the same entry in another collection · chain A against A, TM-score 1.00
- Q92731 · AlphaFold monomer V2.0 prediction for estrogen receptor beta (Q92731) · a predicted model of the same protein · chain B 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 Q92731
- Elsewhere: RCSB PDB 1X78 · PDBe 1X78 · UniProt Q92731
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