MolNFT v1 · #135037 · protein
Crystal structure of the er-alpha ligand-binding domain (Y537S) in complex with the obhs analog, 4-iodophenyl (1S,2R,4S)-5,6-BIS(4- hydroxyphenyl)-7-OXABICYCLO[2.2.1]HEPT-5-ene-2-sulfonate
5TMV · Estrogen receptor: “Crystal structure of the er-alpha ligand-binding domain (Y537S) in complex with the obhs analog, 4-iodophenyl…”. X-ray diffraction, 1 ligand (7FO), 6 pockets (best druggability 0.84). MolNFT v1 #135037 on…
- PDB
- 5TMV
- Type
- protein
- Length
- 495 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
- 7FO
- Pockets
- 6 · best druggability 0.84
Structure
x-ray diffraction · 3 distinct chains · 68% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Estrogen receptor | protein | 236 | 68% helix, 4% strand | P03372 |
| B | Estrogen receptor | protein | 239 | 68% helix, 4% strand | P03372 |
| C, D | Nuclear receptor coactivator 2 | protein | 10 | 50% helix, 0% strand | Q15596 |
Ligands and binding sites
- 7FO · 4-iodophenyl (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
6 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 254 | 0.84 | 0.95 | 32 | 7FO |
| 2 | 266 | 0.84 | 0.94 | 30 | 7FO |
| 3 | 85 | 0.66 | 0.92 | 18 | empty |
| 4 | 89 | 0.65 | 0.90 | 17 | empty |
| 5 | 182 | 0.50 | 0.77 | 29 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1928 Ų buried · 28 hydrogen bonds · protein-protein
- A–C · 529 Ų buried · 4 hydrogen bonds · protein-protein
- B–D · 521 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 5TMV · Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the OBHS… · 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 0.98
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 5TMV · PDBe 5TMV · UniProt P03372 · UniProt Q15596
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