MolNFT v1 · #40346 · protein
Human estrogen receptor alpha ligand-binding domain in complex with compound 1D
2IOK: “Human estrogen receptor alpha ligand-binding domain in complex with compound 1D”. X-ray diffraction, 1 ligand (IOK), 8 pockets (best druggability 0.76). MolNFT v1 #40346 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 2IOK
- Type
- protein
- Length
- 455 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Estrogen receptor
- UniProt
- P03372
- Ligands
- IOK
- Pockets
- 8 · best druggability 0.76
Structure
x-ray diffraction · 2 distinct chains · 67% helix, 2% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Estrogen receptor | protein | 227 | 67% helix, 2% strand | P03372 |
| B | Estrogen receptor | protein | 228 | 67% helix, 3% strand | P03372 |
Ligands and binding sites
- IOK · N-[(1R)-3-(4-hydroxyphenyl)-1-methylpropyl]-2-(2-phenyl-1H-indol-3-yl)acetamide · 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 | 294 | 0.76 | 0.88 | 33 | IOK |
| 2 | 310 | 0.75 | 0.86 | 33 | IOK |
| 3 | 139 | 0.62 | 0.85 | 23 | empty |
| 4 | 152 | 0.62 | 0.84 | 22 | empty |
| 5 | 232 | 0.53 | 0.77 | 28 | empty |
Interfaces
1 interface between chains.
- A–B · 1480 Ų buried · 13 hydrogen bonds · protein-protein
Compared structures
- 2IOK · Human estrogen receptor alpha ligand-binding domain in complex with compound 1D · 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 0.94
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 2IOK · PDBe 2IOK · UniProt P03372
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