MolNFT v1 · #5747 · protein
Human estrogen receptor ligand-binding domain in complex with raloxifene
1ERR: “Human estrogen receptor ligand-binding domain in complex with raloxifene”. X-ray diffraction, 1 ligand (RAL), 6 pockets (best druggability 0.75). MolNFT v1 #5747 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1ERR
- Type
- protein
- Length
- 448 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Estrogen receptor
- UniProt
- P03372
- Ligands
- RAL
- Pockets
- 6 · best druggability 0.75
Structure
x-ray diffraction · 2 distinct chains · 72% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Estrogen receptor | protein | 225 | 71% helix, 4% strand | P03372 |
| B | Estrogen receptor | protein | 223 | 74% helix, 4% strand | P03372 |
Ligands and binding sites
- RAL · Raloxifene · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 264 | 0.75 | 0.87 | 29 | RAL |
| 2 | 237 | 0.75 | 0.88 | 27 | RAL |
| 3 | 98 | 0.66 | 0.90 | 17 | empty |
| 4 | 99 | 0.62 | 0.88 | 19 | empty |
| 5 | 115 | 0.43 | 0.77 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 1617 Ų buried · 27 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (nonstandard).
Compared structures
- 1ERR · Human estrogen receptor ligand-binding domain in complex with raloxifene · 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 A 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 1ERR · PDBe 1ERR · UniProt P03372
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