Research workbench
Crystal structure of the estrogen receptor alpha ligand-binding domain in complex with a dynamic thiophene-derivative
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
- 4IWC
- Type
- protein
- Length
- 495 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Estrogen receptor; Nuclear receptor coactivator 2
- UniProt
- P03372, Q15596
- Ligands
- 1GV
- Pockets
- 7 · best druggability 0.85
Structure
x-ray diffraction · 4 distinct chains · 68% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Estrogen receptor | protein | 236 | 70% helix, 4% strand | P03372 |
| B | Estrogen receptor | protein | 240 | 65% helix, 4% strand | P03372 |
| C | Nuclear receptor coactivator 2 | protein | 10 | 70% helix, 0% strand | Q15596 |
| D | Nuclear receptor coactivator 2 | protein | 9 | 78% helix, 0% strand | Q15596 |
Ligands and binding sites
- 1GV · 4,4'-thiene-2,5-diylbis(3-methylphenol) · 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 | 215 | 0.85 | 0.97 | 28 | 1GV |
| 2 | 200 | 0.81 | 0.94 | 28 | 1GV |
| 3 | 91 | 0.61 | 0.88 | 18 | empty |
| 4 | 100 | 0.61 | 0.87 | 20 | empty |
| 5 | 226 | 0.59 | 0.80 | 36 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1664 Ų buried · 27 hydrogen bonds · protein-protein
- A–C · 540 Ų buried · 5 hydrogen bonds · protein-protein
- B–D · 537 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 4IWC · Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with a… · the same entry in another collection · chain A against A, TM-score 1.00
- P03372 · AlphaFold monomer V2.0 prediction for estrogen receptor (P03372) · a predicted model of the same protein · chain A 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 P03372
- Every structure of UniProt Q15596
- Elsewhere: RCSB PDB 4IWC · PDBe 4IWC · UniProt P03372 · UniProt Q15596
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.