MolNFT v1 · #23559 · protein
Crystal structure of estrogen receptor beta complexed with way-338
1U3R: “Crystal structure of estrogen receptor beta complexed with way-338”. X-ray diffraction, 1 ligand (338), 6 pockets (best druggability 0.84). MolNFT v1 #23559 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1U3R
- Type
- protein
- Length
- 476 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
- 338
- Pockets
- 6 · best druggability 0.84
Structure
x-ray diffraction · 3 distinct chains · 70% helix, 3% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Estrogen receptor beta | protein | 231 | 72% helix, 3% strand | Q92731 |
| C, D | Steroid receptor coactivator-1 | protein | 9 | 67% helix, 0% strand | — |
| B | Estrogen receptor beta | protein | 227 | 69% helix, 4% strand | Q92731 |
Ligands and binding sites
- 338 · 2-(5-hydroxy-naphthalen-1-yl)-1,3-benzooxazol-6-ol · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 175 | 0.84 | 0.97 | 23 | 338 |
| 2 | 143 | 0.83 | 0.98 | 21 | 338 |
| 3 | 903 | 0.72 | 0.77 | 81 | empty |
| 4 | 80 | 0.67 | 0.93 | 22 | empty |
| 5 | 113 | 0.61 | 0.86 | 22 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1308 Ų buried · 14 hydrogen bonds · protein-protein
- B–D · 450 Ų buried · 3 hydrogen bonds · protein-protein
- A–C · 423 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 1U3R · Crystal Structure of Estrogen Receptor beta complexed with WAY-338 · 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 0.97
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 1U3R · PDBe 1U3R · UniProt Q92731
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