Research workbench
The estrogen receptor alpha ligand binding domain D538G mutant in complex with 4-hydroxytamoxifen
Analyse The estrogen receptor alpha ligand binding domain D538G mutant in complex with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4Q50
- Type
- protein
- Length
- 1,730 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Estrogen receptor
- UniProt
- P03372
- Ligands
- OHT, SO4
- Pockets
- 20 · best druggability 0.82
Structure
x-ray diffraction · 8 distinct chains · 69% helix, 3% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Estrogen receptor | protein | 210 | 69% helix, 3% strand | P03372 |
| B | Estrogen receptor | protein | 209 | 72% helix, 4% strand | P03372 |
| C | Estrogen receptor | protein | 220 | 69% helix, 2% strand | P03372 |
| D | Estrogen receptor | protein | 216 | 70% helix, 4% strand | P03372 |
| E | Estrogen receptor | protein | 218 | 69% helix, 4% strand | P03372 |
| F | Estrogen receptor | protein | 220 | 67% helix, 3% strand | P03372 |
| G | Estrogen receptor | protein | 219 | 68% helix, 4% strand | P03372 |
| H | Estrogen receptor | protein | 218 | 68% helix, 2% strand | P03372 |
Ligands and binding sites
- OHT · 4-hydroxytamoxifen · ligand · 8 copies · chains A, B, C, D, E, F, G, H
- SO4 · Sulfate ion · ion · 2 copies · chains B, H
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 708 | 0.82 | 0.85 | 64 | OHT |
| 2 | 750 | 0.82 | 0.84 | 62 | OHT |
| 3 | 227 | 0.79 | 0.92 | 27 | OHT |
| 4 | 264 | 0.78 | 0.90 | 31 | OHT |
| 5 | 219 | 0.77 | 0.91 | 25 | OHT |
Interfaces
12 interfaces between chains.
- C–G · 1541 Ų buried · 22 hydrogen bonds · protein-protein
- D–H · 1496 Ų buried · 24 hydrogen bonds · protein-protein
- B–E · 1496 Ų buried · 22 hydrogen bonds · protein-protein
- A–F · 1487 Ų buried · 18 hydrogen bonds · protein-protein
- B–C · 682 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 4Q50 · The Estrogen Receptor Alpha Ligand Binding Domain D538G Mutant in Complex with… · the same entry in another collection · chain H against H, TM-score 1.00
- P03372 · AlphaFold monomer V2.0 prediction for estrogen receptor (P03372) · a predicted model of the same protein · chain F against A, TM-score 0.95
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 4Q50 · PDBe 4Q50 · UniProt P03372
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