Research workbench
Crystal structure of estrogen receptor alpha complexed to a B-N substituted ligand
Analyse Crystal structure of estrogen receptor alpha complexed to a B-N substituted… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2Q6J
- Type
- protein
- Length
- 495 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Estrogen receptor; Grip peptide
- UniProt
- P03372, Q8BN74
- Ligands
- A48
- Pockets
- 8 · best druggability 0.85
Structure
x-ray diffraction · 4 distinct chains · 70% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Estrogen receptor | protein | 242 | 69% helix, 4% strand | P03372 |
| B | Estrogen receptor | protein | 233 | 72% helix, 4% strand | P03372 |
| C | Grip peptide | protein | 10 | 70% helix, 0% strand | Q8BN74 |
| D | Grip peptide | protein | 10 | 40% helix, 0% strand | Q8BN74 |
Ligands and binding sites
- A48 · 4-[(dimesitylboryl)(2,2,2-trifluoroethyl)amino]phenol · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 256 | 0.85 | 0.96 | 30 | A48 |
| 2 | 248 | 0.84 | 0.96 | 32 | A48 |
| 3 | 53 | 0.68 | 0.96 | 15 | empty |
| 4 | 99 | 0.64 | 0.89 | 18 | empty |
| 5 | 287 | 0.59 | 0.78 | 44 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1668 Ų buried · 24 hydrogen bonds · protein-protein
- B–D · 523 Ų buried · 4 hydrogen bonds · protein-protein
- A–C · 481 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 2Q6J · Crystal Structure of Estrogen Receptor alpha Complexed to a B-N Substituted Ligand · 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 Q8BN74
- Elsewhere: RCSB PDB 2Q6J · PDBe 2Q6J · UniProt P03372 · UniProt Q8BN74
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