MolNFT v1 · #95586 · protein
Crystal structure of the estrogen receptor alpha ligand-binding domain in complex with dynamic way derivative, 4A
4IUI: “Crystal structure of the estrogen receptor alpha ligand-binding domain in complex with dynamic way…”. X-ray diffraction, 1 ligand (1GQ), 7 pockets (best druggability 0.80). MolNFT v1 #95586 on GenesisL1: 3D structure, binding sites…
- PDB
- 4IUI
- Type
- protein
- Length
- 450 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
- 1GQ
- Pockets
- 7 · best druggability 0.80
Structure
x-ray diffraction · 3 distinct chains · 68% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Estrogen receptor | protein | 211 | 69% helix, 4% strand | P03372 |
| C, D | Nuclear receptor coactivator 2 | protein | 9 | 56% helix, 0% strand | Q15596 |
| B | Estrogen receptor | protein | 221 | 67% helix, 4% strand | P03372 |
Ligands and binding sites
- 1GQ · 4-[1-butyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol · 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, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 292 | 0.80 | 0.91 | 34 | 1GQ |
| 2 | 433 | 0.80 | 0.87 | 41 | 1GQ |
| 3 | 493 | 0.68 | 0.79 | 53 | empty |
| 4 | 81 | 0.65 | 0.91 | 17 | empty |
| 5 | 88 | 0.63 | 0.89 | 21 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1473 Ų buried · 19 hydrogen bonds · protein-protein
- A–C · 512 Ų buried · 2 hydrogen bonds · protein-protein
- B–D · 484 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 4IUI · Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with… · 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
- Every structure of UniProt Q15596
- Elsewhere: RCSB PDB 4IUI · PDBe 4IUI · UniProt P03372 · UniProt Q15596
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.