Research workbench
Crystal structure of the er-alpha ligand-binding domain (Y537S) in complex with the spiro bc-estradiol, (1S,1'S,3A'S,7A'S)-7A'-methyl- 1',2,2',3,3',3A',4',6',7',7A'-decahydro-1,5'-SPIROBI[INDENE]-1',5- diol
Analyse Crystal structure of the er-alpha ligand-binding domain (Y537S) in complex with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5TN6
- Type
- protein
- Length
- 486 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Estrogen receptor; Nuclear receptor coactivator 2
- UniProt
- P03372, Q15596
- Ligands
- 7G1
- Pockets
- 7 · best druggability 0.85
Structure
x-ray diffraction · 3 distinct chains · 69% helix, 3% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Estrogen receptor | protein | 236 | 69% helix, 3% strand | P03372 |
| B | Estrogen receptor | protein | 230 | 70% helix, 3% strand | P03372 |
| C, D | Nuclear receptor coactivator 2 | protein | 10 | 60% helix, 0% strand | Q15596 |
Ligands and binding sites
- 7G1 · (1S,1'S,3A'S,7A'S)-7A'-methyl-1',2,2',3,3',3A',4',6', 7',7A'-decahydro-1,5'-spirobi[indene]-1',5-diol · 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 | 205 | 0.85 | 0.98 | 22 | 7G1 |
| 2 | 200 | 0.84 | 0.97 | 24 | 7G1 |
| 3 | 76 | 0.63 | 0.90 | 17 | empty |
| 4 | 79 | 0.61 | 0.89 | 17 | empty |
| 5 | 179 | 0.52 | 0.78 | 27 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1642 Ų buried · 20 hydrogen bonds · protein-protein
- B–D · 542 Ų buried · 4 hydrogen bonds · protein-protein
- A–C · 479 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 5TN6 · Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the Spiro… · the same entry in another collection · chain A against A, TM-score 1.00
- P03372 · AlphaFold monomer V2.0 prediction for estrogen receptor (P03372) · a predicted model of the same protein · chain B against A, TM-score 0.99
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
- Every structure of UniProt Q15596
- Elsewhere: RCSB PDB 5TN6 · PDBe 5TN6 · UniProt P03372 · UniProt Q15596
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