MolNFT v1 · #103725 · protein
Crystal structure of the estrogen receptor alpha ligand-binding domain in complex with resveratrol
4PP6: “Crystal structure of the estrogen receptor alpha ligand-binding domain in complex with resveratrol”. X-ray diffraction, 1 ligand (STL), 8 pockets (best druggability 0.83). MolNFT v1 #103725 on GenesisL1: 3D structure, binding sites…
- PDB
- 4PP6
- Type
- protein
- Length
- 482 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
- STL
- Pockets
- 8 · best druggability 0.83
Structure
x-ray diffraction · 3 distinct chains · 68% helix, 3% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Estrogen receptor | protein | 234 | 65% helix, 3% strand | P03372 |
| B | Estrogen receptor | protein | 230 | 72% helix, 4% strand | P03372 |
| C, D | Nuclear receptor coactivator 2 | protein | 9 | 56% helix, 0% strand | Q15596 |
Ligands and binding sites
- STL · Resveratrol · 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, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 163 | 0.83 | 0.98 | 22 | STL |
| 2 | 159 | 0.83 | 0.98 | 22 | STL |
| 3 | 87 | 0.61 | 0.89 | 17 | empty |
| 4 | 92 | 0.61 | 0.88 | 20 | empty |
| 5 | 264 | 0.59 | 0.79 | 30 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1645 Ų buried · 30 hydrogen bonds · protein-protein
- A–C · 531 Ų buried · 3 hydrogen bonds · protein-protein
- B–D · 524 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 4PP6 · 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 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 4PP6 · PDBe 4PP6 · UniProt P03372 · UniProt Q15596
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