MolNFT v1 · #116591 · protein
Crystal structure of the er-alpha ligand-binding domain in complex with a trifluoromethyl-substituted a-CD ring estrogen derivative (1S, 3AR,5S,7AS)-5-[4-hydroxy-2-(TRIFLUOROMETHYL)PHENYL]-7A- methyloctahydro-1H-inden-1-ol
5DIG · Estrogen receptor: “Crystal structure of the er-alpha ligand-binding domain in complex with a trifluoromethyl-substituted a-CD…”. X-ray diffraction, 1 ligand (5CE), 5 pockets (best druggability 0.85). MolNFT v1 #116591 on GenesisL1…
- PDB
- 5DIG
- Type
- protein
- Length
- 503 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Estrogen receptor; Nuclear receptor coactivator 2
- UniProt
- P03372, Q15596
- Ligands
- 5CE
- Pockets
- 5 · best druggability 0.85
Structure
x-ray diffraction · 3 distinct chains · 66% helix, 3% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Estrogen receptor | protein | 241 | 66% helix, 3% strand | P03372 |
| B | Estrogen receptor | protein | 242 | 65% helix, 4% strand | P03372 |
| C, D | Nuclear receptor coactivator 2 | protein | 10 | 50% helix, 0% strand | Q15596 |
Ligands and binding sites
- 5CE · (1S,3aR,5S,7aS)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]-7a-methyloctahydro-1H-inden-1-ol · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 190 | 0.85 | 0.98 | 21 | 5CE |
| 2 | 200 | 0.84 | 0.97 | 22 | 5CE |
| 3 | 528 | 0.65 | 0.77 | 63 | empty |
| 4 | 106 | 0.65 | 0.89 | 21 | empty |
| 5 | 110 | 0.63 | 0.88 | 17 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1659 Ų buried · 25 hydrogen bonds · protein-protein
- B–D · 536 Ų buried · 4 hydrogen bonds · protein-protein
- A–C · 521 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 5DIG · Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a… · 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 5DIG · PDBe 5DIG · UniProt P03372 · UniProt Q15596
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