MolNFT v1 · #27028 · protein
Crystal structure of estrogen receptor alpha complexed with way-244
1X7E · Estrogen receptor 1 (alpha): “Crystal structure of estrogen receptor alpha complexed with way-244”. X-ray diffraction, 1 ligand (244), 6 pockets (best druggability 0.84). MolNFT v1 #27028 on GenesisL1: 3D structure, binding sites…
- PDB
- 1X7E
- Type
- protein
- Length
- 498 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Estrogen receptor 1 (alpha); Steroid receptor coactivator-3
- UniProt
- P03372
- Ligands
- 244
- Pockets
- 6 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 67% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Estrogen receptor 1 (alpha) | protein | 238 | 67% helix, 4% strand | P03372 |
| C, D | Steroid receptor coactivator-3 | protein | 11 | 73% 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
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 | 191 | 0.84 | 0.98 | 23 | 244 |
| 2 | 186 | 0.84 | 0.97 | 23 | 244 |
| 3 | 98 | 0.67 | 0.91 | 17 | empty |
| 4 | 104 | 0.66 | 0.90 | 20 | empty |
| 5 | 302 | 0.59 | 0.78 | 31 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1747 Ų buried · 19 hydrogen bonds · protein-protein
- A–C · 550 Ų buried · 7 hydrogen bonds · protein-protein
- B–D · 542 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
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 P03372
- Elsewhere: RCSB PDB 1X7E · PDBe 1X7E · UniProt P03372
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