MolNFT v1 · #117206 · protein
Crystal structure of the er-alpha ligand-binding domain in complex with the cyclofenil derivative methyl {4-[BIS(4-hydroxyphenyl) METHYLIDENE]CYCLOHEXYL}ACETATE
5E19 · Estrogen receptor: “Crystal structure of the er-alpha ligand-binding domain in complex with the cyclofenil derivative methyl…”. X-ray diffraction, 1 ligand (5K7), 7 pockets (best druggability 0.83). MolNFT v1 #117206 on GenesisL1…
- PDB
- 5E19
- Type
- protein
- Length
- 490 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
- 5K7
- Pockets
- 7 · best druggability 0.83
Structure
x-ray diffraction · 4 distinct chains · 67% helix, 3% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Estrogen receptor | protein | 233 | 67% helix, 3% strand | P03372 |
| B | Estrogen receptor | protein | 238 | 67% helix, 3% strand | P03372 |
| C | Nuclear receptor coactivator 2 | protein | 9 | 78% helix, 0% strand | Q15596 |
| D | Nuclear receptor coactivator 2 | protein | 10 | 60% helix, 0% strand | Q15596 |
Ligands and binding sites
- 5K7 · methyl {4-[bis(4-hydroxyphenyl)methylidene]cyclohexyl}acetate · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 231 | 0.83 | 0.95 | 30 | 5K7 |
| 2 | 252 | 0.83 | 0.94 | 30 | 5K7 |
| 3 | 91 | 0.65 | 0.91 | 18 | empty |
| 4 | 85 | 0.64 | 0.90 | 18 | empty |
| 5 | 168 | 0.50 | 0.77 | 22 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1702 Ų buried · 29 hydrogen bonds · protein-protein
- A–D · 537 Ų buried · 3 hydrogen bonds · protein-protein
- B–C · 492 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 5E19 · Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil… · 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 B 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
- Every structure of UniProt Q15596
- Elsewhere: RCSB PDB 5E19 · PDBe 5E19 · UniProt P03372 · UniProt Q15596
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