MolNFT v1 · #27021 · protein
Crystal structure of estrogen receptor beta complexed with way-697
1X76: “Crystal structure of estrogen receptor beta complexed with way-697”. X-ray diffraction, 1 ligand (697), 7 pockets (best druggability 0.83). MolNFT v1 #27021 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1X76
- 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
- 697
- Pockets
- 7 · 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 | 225 | 72% helix, 4% strand | Q92731 |
| C, D | Steroid receptor coactivator-1 | protein | 9 | 56% helix, 0% strand | — |
Ligands and binding sites
- 697 · 5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-carbonitrile · 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, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 155 | 0.83 | 0.98 | 22 | 697 |
| 2 | 162 | 0.83 | 0.97 | 22 | 697 |
| 3 | 87 | 0.65 | 0.91 | 21 | empty |
| 4 | 125 | 0.63 | 0.87 | 22 | empty |
| 5 | 397 | 0.58 | 0.75 | 45 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1281 Ų buried · 11 hydrogen bonds · protein-protein
- A–C · 476 Ų buried · 6 hydrogen bonds · protein-protein
- B–D · 463 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 1X76 · Crystal structure of estrogen receptor beta complexed with way-697 · 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 0.99
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 1X76 · PDBe 1X76 · UniProt Q92731
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