Research workbench
Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with Constrained WAY-derivative, 2b
Analyse Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4IU7
- Type
- protein
- Length
- 491 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 2.29
- Source
- Homo sapiens; SYNTHETIC CONSTRUCT
- Molecule
- Estrogen receptor; Nuclear receptor coactivator 2
- UniProt
- P03372, Q15596
- Ligands
- 1GM
- Pockets
- 8 · best druggability 0.83
Structure
x-ray diffraction · resolution 2.29 · 4 distinct chains · 69% helix, 3% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Estrogen receptor | protein | 235 | 68% helix, 3% strand | P03372 |
| B | Estrogen receptor | protein | 237 | 70% helix, 3% strand | P03372 |
| C | Nuclear receptor coactivator 2 | protein | 10 | 50% helix, 0% strand | Q15596 |
| D | Nuclear receptor coactivator 2 | protein | 9 | 78% helix, 0% strand | Q15596 |
Ligands and binding sites
- 1GM · 4-[2-ethyl-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 165 | 0.83 | 0.98 | 25 | 1GM |
| 2 | 150 | 0.82 | 0.97 | 24 | 1GM |
| 3 | 95 | 0.64 | 0.89 | 18 | empty |
| 4 | 88 | 0.63 | 0.89 | 18 | empty |
| 5 | 322 | 0.62 | 0.79 | 31 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1758 Ų buried · 28 hydrogen bonds · protein-protein
- A–C · 533 Ų buried · 3 hydrogen bonds · protein-protein
- B–D · 514 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 4IU7 · Crystal structure of the estrogen receptor alpha ligand-binding domain in complex with… · the same entry in another collection · chain D against D, TM-score 1.00
- P03372 · AlphaFold monomer V2.0 prediction for estrogen receptor (P03372) · a predicted model of the same protein · chain B against A, TM-score 0.98
- Q15596 · AlphaFold monomer V2.0 prediction for nuclear receptor coactivator 2 (Q15596) · a predicted model of the same protein · chain D against A, TM-score 0.85
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
- Every structure of UniProt Q15596
- Elsewhere: RCSB PDB 4IU7 · PDBe 4IU7 · UniProt P03372 · UniProt Q15596
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