Research workbench
Crystal structure of the estrogen receptor alpha ligand binding domain complexed with burned meat compound 4-oh-phip
Analyse Crystal structure of the estrogen receptor alpha ligand binding domain… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2QSE
- Type
- protein
- Length
- 501 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Estrogen receptor; Nuclear receptor coactivator 2
- UniProt
- P03372, Q8BN74
- Ligands
- 1HP
- Pockets
- 7 · best druggability 0.84
Structure
x-ray diffraction · 4 distinct chains · 71% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Estrogen receptor | protein | 238 | 72% helix, 4% strand | P03372 |
| B | Estrogen receptor | protein | 242 | 71% helix, 4% strand | P03372 |
| C | Nuclear receptor coactivator 2 | protein | 10 | 80% helix, 0% strand | Q8BN74 |
| D | Nuclear receptor coactivator 2 | protein | 11 | 45% helix, 0% strand | Q8BN74 |
Ligands and binding sites
- 1HP · 4-(2-amino-1-methyl-1H-imidazo[4,5-b]pyridin-6-yl)phenol · 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 | 184 | 0.84 | 0.97 | 28 | 1HP |
| 2 | 181 | 0.83 | 0.96 | 23 | 1HP |
| 3 | 450 | 0.64 | 0.77 | 53 | empty |
| 4 | 96 | 0.63 | 0.89 | 18 | empty |
| 5 | 94 | 0.62 | 0.88 | 17 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1738 Ų buried · 23 hydrogen bonds · protein-protein
- A–C · 554 Ų buried · 7 hydrogen bonds · protein-protein
- B–D · 548 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 2QSE · Crystal Structure of the Estrogen Receptor Alpha Ligand Binding Domain complexed with… · 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 0.98
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 2QSE · PDBe 2QSE · UniProt P03372 · UniProt Q8BN74
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