MolNFT v2 · #116946 · protein
Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a phenylamino-substituted ethyl triaryl-ethylene derivative 4,4'-{2-[3-(phenylamino)phenyl]but-1-ene-1,1-diyl}diphenol
5DK9 · Estrogen receptor: “Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a phenylamino-substituted ethyl…”. X-ray diffraction at 2.28, 1 ligand (5CC), 8 pockets (best druggability 0.83). MolNFT v2 #116946 on…
- PDB
- 5DK9
- Type
- protein
- Length
- 483 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 2.28
- Source
- Homo sapiens; SYNTHETIC CONSTRUCT
- Molecule
- Estrogen receptor; Nuclear receptor coactivator 2
- UniProt
- P03372, Q15596
- Ligands
- 5CC
- Pockets
- 8 · best druggability 0.83
Structure
x-ray diffraction · resolution 2.28 · 3 distinct chains · 65% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Estrogen receptor | protein | 230 | 65% helix, 4% strand | P03372 |
| B | Estrogen receptor | protein | 235 | 63% helix, 4% strand | P03372 |
| C, D | Nuclear receptor coactivator 2 | protein | 9 | 78% helix, 0% strand | Q15596 |
Ligands and binding sites
- 5CC · 4,4'-{2-[3-(phenylamino)phenyl]but-1-ene-1,1-diyl}diphenol · 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, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 248 | 0.83 | 0.94 | 29 | 5CC |
| 2 | 238 | 0.81 | 0.93 | 32 | 5CC |
| 3 | 103 | 0.66 | 0.90 | 19 | empty |
| 4 | 80 | 0.65 | 0.91 | 18 | empty |
| 5 | 72 | 0.53 | 0.86 | 22 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1652 Ų buried · 29 hydrogen bonds · protein-protein
- A–C · 507 Ų buried · 4 hydrogen bonds · protein-protein
- B–D · 479 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 5DK9 · Crystal structure of the er-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 B 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 5DK9 · PDBe 5DK9 · UniProt P03372 · UniProt Q15596
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