MolNFT v1 · #112525 · protein
Crystal structure of the er-alpha ligand-binding domain (Y537S) in complex with a 2-methoxy-substituted obhs derivative
4ZNV · Estrogen receptor: “Crystal structure of the er-alpha ligand-binding domain (Y537S) in complex with a 2-methoxy-substituted obhs…”. X-ray diffraction, 1 ligand (4Q7), 8 pockets (best druggability 0.84). MolNFT v1 #112525 on…
- PDB
- 4ZNV
- Type
- protein
- Length
- 499 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Estrogen receptor; Nuclear receptor-interacting peptide
- UniProt
- P03372, Q15596
- Ligands
- 4Q7
- Pockets
- 8 · best druggability 0.84
Structure
x-ray diffraction · 4 distinct chains · 69% helix, 3% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Estrogen receptor | protein | 237 | 70% helix, 3% strand | P03372 |
| B | Estrogen receptor | protein | 243 | 69% helix, 3% strand | P03372 |
| C | Nuclear receptor-interacting peptide | protein | 9 | 78% helix, 0% strand | Q15596 |
| D | Nuclear receptor-interacting peptide | protein | 10 | 50% helix, 0% strand | Q15596 |
Ligands and binding sites
- 4Q7 · 2-methoxyphenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate · 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, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 258 | 0.84 | 0.95 | 31 | 4Q7 |
| 2 | 254 | 0.84 | 0.95 | 28 | 4Q7 |
| 3 | 96 | 0.68 | 0.91 | 18 | empty |
| 4 | 189 | 0.66 | 0.85 | 33 | empty |
| 5 | 101 | 0.63 | 0.88 | 18 | empty |
Interfaces
3 interfaces between chains.
- A–B · 2013 Ų buried · 37 hydrogen bonds · protein-protein
- B–C · 524 Ų buried · 5 hydrogen bonds · protein-protein
- A–D · 513 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 4ZNV · Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) 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 0.97
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 4ZNV · PDBe 4ZNV · UniProt P03372 · UniProt Q15596
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