MolNFT v1 · #39648 · protein
Benzopyrans are selective estrogen receptor beta agonists (serbas) with novel activity in models of benign prostatic hyperplasia
2I0J · Estrogen receptor alpha: “Benzopyrans are selective estrogen receptor beta agonists (serbas) with novel activity in models of benign…”. X-ray diffraction, 1 ligand (I0G), 19 pockets (best druggability 0.80). MolNFT v1 #39648 on…
- PDB
- 2I0J
- Type
- protein
- Length
- 896 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Estrogen receptor alpha
- UniProt
- P03372
- Ligands
- I0G
- Pockets
- 19 · best druggability 0.80
Structure
x-ray diffraction · 4 distinct chains · 72% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Estrogen receptor alpha | protein | 221 | 70% helix, 4% strand | P03372 |
| B | Estrogen receptor alpha | protein | 227 | 74% helix, 4% strand | P03372 |
| C | Estrogen receptor alpha | protein | 223 | 70% helix, 4% strand | P03372 |
| D | Estrogen receptor alpha | protein | 225 | 74% helix, 4% strand | P03372 |
Ligands and binding sites
- I0G · (3as,4r,9br)-4-(4-hydroxyphenyl)-1,2,3,3A,4,9B-hexahydrocyclopenta[c]chromen-8-ol · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
19 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 230 | 0.80 | 0.92 | 23 | I0G |
| 2 | 223 | 0.78 | 0.91 | 23 | I0G |
| 3 | 233 | 0.77 | 0.90 | 26 | I0G |
| 4 | 213 | 0.77 | 0.91 | 25 | I0G |
| 5 | 108 | 0.64 | 0.88 | 21 | empty |
Interfaces
2 interfaces between chains.
- A–B · 1602 Ų buried · 36 hydrogen bonds · protein-protein
- C–D · 1601 Ų buried · 36 hydrogen bonds · protein-protein
Compared structures
- 2I0J · Benzopyrans are Selective Estrogen Receptor beta Agonists (SERBAs) with Novel Activity in… · 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 0.97
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 2I0J · PDBe 2I0J · UniProt P03372
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