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
- 2I0G
- Type
- protein
- Length
- 443 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Estrogen receptor beta
- UniProt
- Q92731
- Ligands
- I0G
- Pockets
- 7 · 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 | 221 | 70% helix, 4% strand | Q92731 |
| B | Estrogen receptor beta | protein | 222 | 73% helix, 4% strand | Q92731 |
Ligands and binding sites
- I0G · (3as,4r,9br)-4-(4-hydroxyphenyl)-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
7 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 195 | 0.81 | 0.94 | 26 | I0G |
| 2 | 185 | 0.79 | 0.93 | 26 | I0G |
| 3 | 183 | 0.60 | 0.82 | 27 | empty |
| 4 | 136 | 0.59 | 0.84 | 23 | empty |
| 5 | 130 | 0.59 | 0.84 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 1680 Ų buried · 18 hydrogen bonds · protein-protein
Compared structures
- 2I0G · Benzopyrans are Selective Estrogen Receptor beta Agonists (SERBAs) with Novel Activity in… · 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 2I0G · PDBe 2I0G · UniProt Q92731
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