Research workbench
Benzopyrans are selective estrogen receptor beta agonists (serbas) with novel activity in models of benign prostatic hyperplasia
Analyse Benzopyrans are selective estrogen receptor beta agonists (serbas) with novel… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- 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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