MolNFT v1 · #134997 · protein
Crystal structure of the er-alpha ligand-binding domain (Y537S) in complex with the obhs-bsc analog, 3-fluorophenyl (1R,2R,4S)-5-(4- hydroxyphenyl)-6-(4-(2-(piperidin-1-YL)ETHOXY)PHENYL)-7- OXABICYCLO[2.2.1]HEPT-5-ene-2-sulfonate and 3-methyl-6-phenyl-3H- IMIDAZO[4,5-B]PYRIDIN-2-amine
5TLP · Estrogen receptor: “Crystal structure of the er-alpha ligand-binding domain (Y537S) in complex with the obhs-bsc analog…”. X-ray diffraction, 2 ligands (7EH, 7ET), 6 pockets (best druggability 0.84). MolNFT v1 #134997 on GenesisL1…
- PDB
- 5TLP
- Type
- protein
- Length
- 458 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Estrogen receptor; Nuclear receptor coactivator 2
- UniProt
- P03372
- Ligands
- 7EH, 7ET
- Pockets
- 6 · best druggability 0.84
Structure
x-ray diffraction · 4 distinct chains · 69% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Estrogen receptor | protein | 234 | 68% helix, 4% strand | P03372 |
| B | Estrogen receptor | protein | 207 | 69% helix, 4% strand | P03372 |
| C | Nuclear receptor coactivator 2 | protein | 10 | 70% helix, 0% strand | — |
| D | Nuclear receptor coactivator 2 | protein | 7 | 71% helix, 0% strand | — |
Ligands and binding sites
- 7EH · 3-methyl-6-phenyl-3H-imidazo[4,5-b]pyridin-2-amine · ligand · chains A
- 7ET · 3-fluorophenyl (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 · chains 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, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 200 | 0.84 | 0.97 | 23 | 7EH |
| 2 | 256 | 0.77 | 0.89 | 30 | 7ET |
| 3 | 101 | 0.65 | 0.89 | 19 | empty |
| 4 | 94 | 0.61 | 0.88 | 18 | empty |
| 5 | 291 | 0.61 | 0.79 | 40 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1546 Ų buried · 25 hydrogen bonds · protein-protein
- A–C · 535 Ų buried · 4 hydrogen bonds · protein-protein
- B–D · 339 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 5TLP · Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the… · 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
- Elsewhere: RCSB PDB 5TLP · PDBe 5TLP · UniProt P03372
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