MolNFT v1 · #135050 · protein
Crystal structure of the er-alpha ligand-binding domain (L372S,L536S) in complex with the obhs-bsc, 4-bromophenyl (1R,2R,4S)-5-(4- hydroxyphenyl)-6-(4-(2-(piperidin-1-YL)ETHOXY)PHENYL)-7- OXABICYCLO[2.2.1]HEPT-5-ene-2-sulfonate
5TN9 · Estrogen receptor: “Crystal structure of the er-alpha ligand-binding domain (L372S,L536S) in complex with the obhs-bsc…”. X-ray diffraction, 1 ligand (7EC), 14 pockets (best druggability 0.74). MolNFT v1 #135050 on GenesisL1: 3D…
- PDB
- 5TN9
- Type
- protein
- Length
- 876 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Estrogen receptor
- UniProt
- P03372
- Ligands
- 7EC
- Pockets
- 14 · best druggability 0.74
Structure
x-ray diffraction · 4 distinct chains · 68% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Estrogen receptor | protein | 222 | 69% helix, 4% strand | P03372 |
| B | Estrogen receptor | protein | 211 | 67% helix, 4% strand | P03372 |
| C | Estrogen receptor | protein | 224 | 68% helix, 4% strand | P03372 |
| D | Estrogen receptor | protein | 219 | 67% helix, 4% strand | P03372 |
Ligands and binding sites
- 7EC · 4-bromophenyl (1S,2R,4S)-5-(4-hydroxyphenyl)-6-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 392 | 0.74 | 0.84 | 34 | 7EC |
| 2 | 351 | 0.73 | 0.84 | 34 | 7EC |
| 3 | 430 | 0.72 | 0.82 | 35 | 7EC |
| 4 | 390 | 0.71 | 0.82 | 32 | 7EC |
| 5 | 93 | 0.65 | 0.90 | 17 | empty |
Interfaces
4 interfaces between chains.
- C–D · 1554 Ų buried · 28 hydrogen bonds · protein-protein
- A–B · 1425 Ų buried · 26 hydrogen bonds · protein-protein
- A–C · 172 Ų buried · 2 hydrogen bonds · protein-protein
- A–D · 17 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 5TN9 · Crystal Structure of the ER-alpha Ligand-binding Domain (L372S,L536S) in Complex with the… · the same entry in another collection · chain D against D, 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 0.94
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
- Elsewhere: RCSB PDB 5TN9 · PDBe 5TN9 · UniProt P03372
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