MolNFT v1 · #135005 · protein
Crystal structure of the er-alpha ligand-binding domain (Y537S) in complex with 3,4-BIS(4-HYDROXYPHENYL)THIOPHENE 1,1-dioxide
5TLX · Estrogen receptor: “Crystal structure of the er-alpha ligand-binding domain (Y537S) in complex with…”. X-ray diffraction, 2 ligands (7G5, 7EH), 8 pockets (best druggability 0.84). MolNFT v1 #135005 on GenesisL1: 3D structure…
- PDB
- 5TLX
- Type
- protein
- Length
- 496 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
- 7G5, 7EH
- 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 | 234 | 68% helix, 4% strand | P03372 |
| B | Estrogen receptor | protein | 242 | 70% helix, 3% strand | P03372 |
| C | Nuclear receptor coactivator 2 | protein | 10 | 60% helix, 0% strand | Q15596 |
| D | Nuclear receptor coactivator 2 | protein | 10 | 60% helix, 0% strand | Q15596 |
Ligands and binding sites
- 7G5 · 3,4-bis(4-hydroxyphenyl)-2,5-dihydro-1H-1lambda~6~-thiophene-1,1-dione · ligand · 4 copies · chains A, B
- 7EH · 3-methyl-6-phenyl-3H-imidazo[4,5-b]pyridin-2-amine · 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, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 195 | 0.84 | 0.97 | 27 | 7EH, 7G5 |
| 2 | 219 | 0.84 | 0.96 | 29 | 7G5, 7EH |
| 3 | 75 | 0.62 | 0.90 | 17 | empty |
| 4 | 75 | 0.59 | 0.89 | 18 | empty |
| 5 | 275 | 0.58 | 0.78 | 37 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1726 Ų buried · 27 hydrogen bonds · protein-protein
- A–C · 534 Ų buried · 2 hydrogen bonds · protein-protein
- B–D · 529 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 5TLX · Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with… · 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 5TLX · PDBe 5TLX · UniProt P03372 · UniProt Q15596
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