MolNFT v1 · #95647 · protein
Crystal structure of the estrogen receptor alpha ligand-binding domain in complex with a dynamic oxime-derivative
4IWF: “Crystal structure of the estrogen receptor alpha ligand-binding domain in complex with a dynamic…”. X-ray diffraction, 1 ligand (15Q), 5 pockets (best druggability 0.83). MolNFT v1 #95647 on GenesisL1: 3D structure, binding sites…
- PDB
- 4IWF
- Type
- protein
- Length
- 483 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
- 15Q
- Pockets
- 5 · best druggability 0.83
Structure
x-ray diffraction · 4 distinct chains · 71% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Estrogen receptor | protein | 236 | 70% helix, 4% strand | P03372 |
| B | Estrogen receptor | protein | 228 | 71% helix, 4% strand | P03372 |
| C | Nuclear receptor coactivator 2 | protein | 10 | 70% helix, 0% strand | Q15596 |
| D | Nuclear receptor coactivator 2 | protein | 9 | 78% helix, 0% strand | Q15596 |
Ligands and binding sites
- 15Q · 2-chloro-3'-fluoro-3-[(E)-(hydroxyimino)methyl]biphenyl-4,4'-diol · 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 | 154 | 0.83 | 0.98 | 21 | 15Q |
| 2 | 148 | 0.82 | 0.97 | 21 | 15Q |
| 3 | 527 | 0.68 | 0.78 | 65 | empty |
| 4 | 97 | 0.63 | 0.89 | 20 | empty |
| 5 | 107 | 0.61 | 0.87 | 22 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1696 Ų buried · 37 hydrogen bonds · protein-protein
- A–C · 558 Ų buried · 5 hydrogen bonds · protein-protein
- B–D · 517 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 4IWF · Crystal Structure of the Estrogen Receptor 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 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 4IWF · PDBe 4IWF · UniProt P03372 · UniProt Q15596
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