MolNFT v1 · #138132 · protein
Estrogen receptor alpha ligand binding domain C381S, C417S, C530S in complex with 4-hydroxytamoxifen
5W9C: “Estrogen receptor alpha ligand binding domain C381S, C417S, C530S in complex with 4-hydroxytamoxifen”. X-ray diffraction, 1 ligand (OHT), 17 pockets (best druggability 0.82). MolNFT v1 #138132 on GenesisL1: 3D structure, binding…
- PDB
- 5W9C
- Type
- protein
- Length
- 922 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Estrogen receptor
- UniProt
- P03372
- Ligands
- OHT
- Pockets
- 17 · best druggability 0.82
Structure
x-ray diffraction · 4 distinct chains · 68% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Estrogen receptor | protein | 233 | 70% helix, 4% strand | P03372 |
| B | Estrogen receptor | protein | 234 | 68% helix, 4% strand | P03372 |
| C | Estrogen receptor | protein | 228 | 66% helix, 3% strand | P03372 |
| D | Estrogen receptor | protein | 227 | 67% helix, 4% strand | P03372 |
Ligands and binding sites
- OHT · 4-hydroxytamoxifen · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
17 pockets found on a 1 Å grid, 12 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 230 | 0.82 | 0.94 | 30 | OHT |
| 2 | 252 | 0.80 | 0.92 | 31 | OHT |
| 3 | 277 | 0.79 | 0.90 | 33 | OHT |
| 4 | 292 | 0.78 | 0.89 | 41 | OHT |
| 5 | 96 | 0.65 | 0.90 | 17 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1606 Ų buried · 24 hydrogen bonds · protein-protein
- C–D · 1550 Ų buried · 21 hydrogen bonds · protein-protein
- A–C · 239 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 5W9C · Estrogen Receptor Alpha Ligand Binding Domain C381S, C417S, C530S in Complex with… · the same entry in another collection · chain D against D, TM-score 1.00
- P03372 · AlphaFold monomer V2.0 prediction for estrogen receptor (P03372) · a predicted model of the same protein · chain D against A, TM-score 0.93
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 5W9C · PDBe 5W9C · UniProt P03372
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