MolNFT v1 · #8298 · protein
Human oestrogen receptor alpha ligand-binding domain in complex with 17BETA-oestradiol and TIF2 NRBOX3 peptide
1GWR: “Human oestrogen receptor alpha ligand-binding domain in complex with 17BETA-oestradiol and TIF2 NRBOX3 peptide”. X-ray diffraction, 1 ligand (EST), 6 pockets (best druggability 0.84). MolNFT v1 #8298 on GenesisL1: 3D structure…
- PDB
- 1GWR
- Type
- protein
- Length
- 495 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Oestrogen receptor; Transcription intermediary factor-2
- UniProt
- P03372, Q15596
- Ligands
- EST
- Pockets
- 6 · best druggability 0.84
Structure
x-ray diffraction · 3 distinct chains · 70% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Oestrogen receptor | protein | 238 | 72% helix, 4% strand | P03372 |
| B | Oestrogen receptor | protein | 239 | 69% helix, 4% strand | P03372 |
| C, D | Transcription intermediary factor-2 | protein | 9 | 78% helix, 0% strand | Q15596 |
Ligands and binding sites
- EST · Estradiol · 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, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 186 | 0.84 | 0.98 | 22 | EST |
| 2 | 193 | 0.84 | 0.97 | 23 | EST |
| 3 | 107 | 0.64 | 0.89 | 22 | empty |
| 4 | 104 | 0.63 | 0.88 | 25 | empty |
| 5 | 261 | 0.62 | 0.81 | 44 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1546 Ų buried · 18 hydrogen bonds · protein-protein
- B–D · 453 Ų buried · 3 hydrogen bonds · protein-protein
- A–C · 445 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 1GWR · Human oestrogen receptor alpha ligand-binding domain in complex with 17BETA-oestradiol… · 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 0.98
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 Q15596
- Elsewhere: RCSB PDB 1GWR · PDBe 1GWR · UniProt P03372 · UniProt Q15596
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