MolNFT v1 · #112522 · protein
Crystal structure of the er-alpha ligand-binding domain (Y537S) in complex with a 3-fluoro-substituted obhs derivative
4ZNS · Estrogen receptor: “Crystal structure of the er-alpha ligand-binding domain (Y537S) in complex with a 3-fluoro-substituted obhs…”. X-ray diffraction, 1 ligand (OFB), 7 pockets (best druggability 0.83). MolNFT v1 #112522 on…
- PDB
- 4ZNS
- Type
- protein
- Length
- 486 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
- OFB
- 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 | 231 | 68% helix, 3% strand | P03372 |
| B | Estrogen receptor | protein | 236 | 67% helix, 3% strand | P03372 |
| C | Nuclear receptor-interacting peptide | protein | 10 | 40% helix, 0% strand | Q15596 |
| D | Nuclear receptor-interacting peptide | protein | 9 | 78% helix, 0% strand | Q15596 |
Ligands and binding sites
- OFB · 3-fluorophenyl (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
7 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 256 | 0.83 | 0.95 | 32 | OFB |
| 2 | 239 | 0.83 | 0.95 | 30 | OFB |
| 3 | 76 | 0.66 | 0.92 | 17 | empty |
| 4 | 97 | 0.65 | 0.89 | 19 | empty |
| 5 | 128 | 0.51 | 0.80 | 25 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1905 Ų buried · 32 hydrogen bonds · protein-protein
- B–D · 497 Ų buried · 2 hydrogen bonds · protein-protein
- A–C · 494 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 4ZNS · 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 0.98
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 4ZNS · PDBe 4ZNS · UniProt P03372 · UniProt Q15596
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