MolNFT v1 · #49109 · protein
Estrogen receptor alpha ligand-binding domain in complex with a benzopyran agonist
2QE4: “Estrogen receptor alpha ligand-binding domain in complex with a benzopyran agonist”. X-ray diffraction, 1 ligand (JJ3), 6 pockets (best druggability 0.80). MolNFT v1 #49109 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 2QE4
- Type
- protein
- Length
- 411 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Estrogen receptor
- UniProt
- P03372
- Ligands
- JJ3
- Pockets
- 6 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 71% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Estrogen receptor | protein | 207 | 70% helix, 4% strand | P03372 |
| B | Estrogen receptor | protein | 204 | 72% helix, 4% strand | P03372 |
Ligands and binding sites
- JJ3 · (3as,4r,9br)-4-(4-hydroxyphenyl)-6-(methoxymethyl)-1,2,3,3A,4,9B-hexahydrocyclopenta[c]chromen-8-ol · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 222 | 0.80 | 0.92 | 25 | JJ3 |
| 2 | 229 | 0.79 | 0.91 | 24 | JJ3 |
| 3 | 106 | 0.68 | 0.91 | 20 | empty |
| 4 | 114 | 0.64 | 0.88 | 21 | empty |
| 5 | 149 | 0.49 | 0.78 | 27 | empty |
Interfaces
1 interface between chains.
- A–B · 1563 Ų buried · 26 hydrogen bonds · protein-protein
Compared structures
- 2QE4 · Estrogen receptor alpha ligand-binding domain in complex with a benzopyran agonist · 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
- Elsewhere: RCSB PDB 2QE4 · PDBe 2QE4 · UniProt P03372
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