MolNFT v1 · #29108 · protein
Crystal structure of estrogen receptor beta complexed with way-202196
1YYE: “Crystal structure of estrogen receptor beta complexed with way-202196”. X-ray diffraction, 1 ligand (196), 7 pockets (best druggability 0.83). MolNFT v1 #29108 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1YYE
- Type
- protein
- Length
- 472 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Estrogen receptor beta; Steroid receptor coactivator-1
- UniProt
- Q9UEV6
- Ligands
- 196
- Pockets
- 7 · best druggability 0.83
Structure
x-ray diffraction · 3 distinct chains · 71% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Estrogen receptor beta | protein | 228 | 72% helix, 4% strand | Q9UEV6 |
| B | Estrogen receptor beta | protein | 224 | 70% helix, 4% strand | Q9UEV6 |
| C, D | Steroid receptor coactivator-1 | protein | 10 | 60% helix, 0% strand | — |
Ligands and binding sites
- 196 · 3-(3-fluoro-4-hydroxyphenyl)-7-hydroxy-1-naphthonitrile · 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, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 157 | 0.83 | 0.98 | 23 | 196 |
| 2 | 154 | 0.82 | 0.97 | 23 | 196 |
| 3 | 90 | 0.69 | 0.93 | 22 | empty |
| 4 | 464 | 0.62 | 0.76 | 47 | empty |
| 5 | 119 | 0.60 | 0.85 | 21 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1252 Ų buried · 11 hydrogen bonds · protein-protein
- A–C · 465 Ų buried · 8 hydrogen bonds · protein-protein
- B–D · 460 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 1YYE · Crystal structure of estrogen receptor beta complexed with way-202196 · the same entry in another collection · chain A against A, TM-score 1.00
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 Q9UEV6
- Elsewhere: RCSB PDB 1YYE · PDBe 1YYE · UniProt Q9UEV6
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