MolNFT v1 · #39645 · protein
Benzopyrans are selective estrogen receptor beta agonists (serbas) with novel activity in models of benign prostatic hyperplasia
2I0G: “Benzopyrans are selective estrogen receptor beta agonists (serbas) with novel activity in models of benign…”. X-ray diffraction, 1 ligand (I0G), 7 pockets (best druggability 0.81). MolNFT v1 #39645 on GenesisL1: 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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