Research workbench
Sulfonamides as selective estrogen receptor beta agonists.
Analyse Sulfonamides as selective estrogen receptor beta agonists. in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2YLY
- Type
- protein
- Length
- 440 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Estrogen receptor beta
- UniProt
- Q92731
- Ligands
- SU4, SO4
- Pockets
- 7 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 68% helix, 3% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Estrogen receptor beta | protein | 219 | 68% helix, 3% strand | Q92731 |
| B | Estrogen receptor beta | protein | 221 | 67% helix, 4% strand | Q92731 |
Ligands and binding sites
- SU4 · N-cyclopropyl-4-oxidanyl-N-[(2R)-2-oxidanyl-2-phenyl-propyl]benzenesulfonamide · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 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 | 220 | 0.85 | 0.97 | 25 | SU4 |
| 2 | 202 | 0.83 | 0.96 | 24 | SU4 |
| 3 | 767 | 0.75 | 0.80 | 73 | SO4 |
| 4 | 125 | 0.63 | 0.87 | 21 | empty |
| 5 | 104 | 0.61 | 0.87 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 1064 Ų buried · 14 hydrogen bonds · protein-protein
Compared structures
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 2YLY · PDBe 2YLY · UniProt Q92731
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