MolNFT v1 · #145861 · protein
Estrogen receptor alpha ligand binding domain Y537S mutant in complex with 3OHTPE and grip peptide
6D0F: “Estrogen receptor alpha ligand binding domain Y537S mutant in complex with 3OHTPE and grip peptide”. X-ray diffraction, 1 ligand (FYS), 8 pockets (best druggability 0.83). MolNFT v1 #145861 on GenesisL1: 3D structure, binding sites…
- PDB
- 6D0F
- Type
- protein
- Length
- 445 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Estrogen receptor; Grip peptide
- UniProt
- P03372
- Ligands
- FYS
- Pockets
- 8 · best druggability 0.83
Structure
x-ray diffraction · 4 distinct chains · 69% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Estrogen receptor | protein | 209 | 71% helix, 4% strand | P03372 |
| B | Estrogen receptor | protein | 217 | 70% helix, 4% strand | P03372 |
| C | Grip peptide | protein | 9 | 44% helix, 0% strand | — |
| D | Grip peptide | protein | 10 | 40% helix, 0% strand | — |
Ligands and binding sites
- FYS · 4,4',4''-[(2R)-butane-1,1,2-triyl]triphenol · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 270 | 0.83 | 0.94 | 32 | FYS |
| 2 | 350 | 0.77 | 0.87 | 35 | FYS |
| 3 | 87 | 0.63 | 0.90 | 17 | empty |
| 4 | 82 | 0.60 | 0.88 | 17 | empty |
| 5 | 73 | 0.54 | 0.86 | 24 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1575 Ų buried · 20 hydrogen bonds · protein-protein
- B–D · 492 Ų buried · 1 hydrogen bond · protein-protein
- A–C · 414 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 6D0F · Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with 3OHTPE and… · 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 0.99
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 6D0F · PDBe 6D0F · UniProt P03372
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