MolNFT v1 · #135011 · protein
Crystal structure of the er-alpha ligand-binding domain (Y537S) in complex with 2,3-BIS(2-chloro-4-HYDROXYPHENYL)THIOPHENE 1-oxide
5TM3 · Estrogen receptor: “Crystal structure of the er-alpha ligand-binding domain (Y537S) in complex with…”. X-ray diffraction, 1 ligand (7EN), 6 pockets (best druggability 0.84). MolNFT v1 #135011 on GenesisL1: 3D structure, binding…
- PDB
- 5TM3
- Type
- protein
- Length
- 494 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
- 7EN
- Pockets
- 6 · best druggability 0.84
Structure
x-ray diffraction · 4 distinct chains · 68% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Estrogen receptor | protein | 231 | 68% helix, 4% strand | P03372 |
| B | Estrogen receptor | protein | 243 | 67% helix, 4% strand | P03372 |
| C | Nuclear receptor coactivator 2 | protein | 9 | 78% helix, 0% strand | Q15596 |
| D | Nuclear receptor coactivator 2 | protein | 11 | 64% helix, 0% strand | Q15596 |
Ligands and binding sites
- 7EN · (1S)-2,3-bis(2-chloro-4-hydroxyphenyl)-1H-1lambda~4~-thiophen-1-one · 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 | 185 | 0.84 | 0.97 | 25 | 7EN |
| 2 | 176 | 0.84 | 0.97 | 24 | 7EN |
| 3 | 77 | 0.62 | 0.90 | 18 | empty |
| 4 | 82 | 0.61 | 0.89 | 19 | empty |
| 5 | 264 | 0.52 | 0.75 | 37 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1740 Ų buried · 27 hydrogen bonds · protein-protein
- B–D · 532 Ų buried · 5 hydrogen bonds · protein-protein
- A–C · 515 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 5TM3 · 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 0.99
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
- Every structure of UniProt Q15596
- Elsewhere: RCSB PDB 5TM3 · PDBe 5TM3 · UniProt P03372 · UniProt Q15596
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