MolNFT v1 · #49623 · protein
Estrogen receptor beta ligand-binding domain complexed to a benzopyran ligand
2QTU: “Estrogen receptor beta ligand-binding domain complexed to a benzopyran ligand”. X-ray diffraction, 1 ligand (3AS), 8 pockets (best druggability 0.81). MolNFT v1 #49623 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 2QTU
- Type
- protein
- Length
- 441 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Estrogen receptor beta
- UniProt
- Q92731
- Ligands
- 3AS
- Pockets
- 8 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 71% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Estrogen receptor beta | protein | 219 | 70% helix, 4% strand | Q92731 |
| B | Estrogen receptor beta | protein | 222 | 72% helix, 4% strand | Q92731 |
Ligands and binding sites
- 3AS · (3aS,4R,9bR)-2,2-difluoro-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
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 | 168 | 0.81 | 0.96 | 21 | 3AS |
| 2 | 188 | 0.81 | 0.95 | 22 | 3AS |
| 3 | 157 | 0.60 | 0.83 | 22 | empty |
| 4 | 200 | 0.59 | 0.81 | 28 | empty |
| 5 | 242 | 0.58 | 0.79 | 25 | empty |
Interfaces
1 interface between chains.
- A–B · 1748 Ų buried · 21 hydrogen bonds · protein-protein
Compared structures
- 2QTU · Estrogen receptor beta ligand-binding domain complexed to a benzopyran ligand · the same entry in another collection · chain A against A, TM-score 1.00
- Q92731 · AlphaFold monomer V2.0 prediction for estrogen receptor beta (Q92731) · a predicted model of the same protein · chain A against A, TM-score 0.93
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 Q92731
- Elsewhere: RCSB PDB 2QTU · PDBe 2QTU · UniProt Q92731
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