MolNFT v1 · #188865 · protein
Estrogen receptor alpha ligand binding domain Y537S mutant in complex with RU39411
7UJ7: “Estrogen receptor alpha ligand binding domain Y537S mutant in complex with RU39411”. X-ray diffraction, 1 ligand (NYU), 14 pockets (best druggability 0.76). MolNFT v1 #188865 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 7UJ7
- Type
- protein
- Length
- 872 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Estrogen receptor
- UniProt
- P03372
- Ligands
- NYU
- Pockets
- 14 · best druggability 0.76
Structure
x-ray diffraction · 4 distinct chains · 70% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| D | Estrogen receptor | protein | 223 | 71% helix, 3% strand | P03372 |
| B | Estrogen receptor | protein | 222 | 70% helix, 4% strand | P03372 |
| A | Estrogen receptor | protein | 216 | 71% helix, 3% strand | P03372 |
| C | Estrogen receptor | protein | 211 | 69% helix, 4% strand | P03372 |
Ligands and binding sites
- NYU · 11alpha-{4-[2-(dimethylamino)ethoxy]phenyl}estra-1(10), 2,4-triene-3,17beta-diol · ligand · 4 copies · chains D, B, A, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 254 | 0.76 | 0.88 | 26 | NYU |
| 2 | 265 | 0.75 | 0.88 | 26 | NYU |
| 3 | 235 | 0.74 | 0.88 | 24 | NYU |
| 4 | 315 | 0.67 | 0.81 | 27 | NYU |
| 5 | 107 | 0.66 | 0.89 | 18 | empty |
Interfaces
3 interfaces between chains.
- A–C · 1547 Ų buried · 21 hydrogen bonds · protein-protein
- D–B · 1477 Ų buried · 21 hydrogen bonds · protein-protein
- D–C · 306 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 7UJ7 · Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with RU39411 · the same entry in another collection · chain C against C, TM-score 1.00
- P03372 · AlphaFold monomer V2.0 prediction for estrogen receptor (P03372) · a predicted model of the same protein · chain C against A, TM-score 0.94
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
- Elsewhere: RCSB PDB 7UJ7 · PDBe 7UJ7 · UniProt P03372
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