Research workbench
Crystal structure of estrogen receptor beta complexed with way-797
Analyse Crystal structure of estrogen receptor beta complexed with way-797 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1U3S
- Type
- protein
- Length
- 468 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
- 797
- Pockets
- 7 · best druggability 0.84
Structure
x-ray diffraction · 3 distinct chains · 69% helix, 3% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Estrogen receptor beta | protein | 227 | 70% helix, 3% strand | Q92731 |
| C, D | Steroid receptor coactivator-1 | protein | 9 | 56% helix, 0% strand | — |
| B | Estrogen receptor beta | protein | 223 | 70% helix, 4% strand | Q92731 |
Ligands and binding sites
- 797 · 3-(6-hydroxy-naphthalen-2-yl)-benzo[d]isooxazol-6-ol · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 157 | 0.84 | 0.98 | 21 | 797 |
| 2 | 178 | 0.83 | 0.97 | 23 | 797 |
| 3 | 78 | 0.68 | 0.93 | 22 | empty |
| 4 | 116 | 0.66 | 0.89 | 21 | empty |
| 5 | 356 | 0.59 | 0.77 | 42 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1357 Ų buried · 11 hydrogen bonds · protein-protein
- A–C · 478 Ų buried · 5 hydrogen bonds · protein-protein
- B–D · 441 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 1U3S · Crystal Structure of Estrogen Receptor beta complexed with WAY-797 · the same entry in another collection · chain D against D, 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 0.99
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 1U3S · PDBe 1U3S · UniProt Q92731
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