MolNFT v1 · #135002 · protein
Crystal structure of the er-alpha ligand-binding domain (Y537S) in complex with the peg-linked dimeric estrogen, EE2-(EG)6-EE2-amine
5TLU · Estrogen receptor: “Crystal structure of the er-alpha ligand-binding domain (Y537S) in complex with the peg-linked dimeric…”. X-ray diffraction, 1 ligand (7EE), 7 pockets (best druggability 0.83). MolNFT v1 #135002 on GenesisL1: 3D…
- PDB
- 5TLU
- Type
- protein
- Length
- 486 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
- 7EE
- Pockets
- 7 · best druggability 0.83
Structure
x-ray diffraction · 4 distinct chains · 69% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Estrogen receptor | protein | 229 | 69% helix, 4% strand | P03372 |
| B | Estrogen receptor | protein | 238 | 68% helix, 4% strand | P03372 |
| C | Nuclear receptor coactivator 2 | protein | 10 | 70% helix, 0% strand | — |
| D | Nuclear receptor coactivator 2 | protein | 9 | 78% helix, 0% strand | — |
Ligands and binding sites
- 7EE · (14beta,17alpha)-21-(4-aminophenyl)-19-norpregna-1(10), 2,4-trien-20-yne-3,17-diol · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 198 | 0.83 | 0.96 | 21 | 7EE |
| 2 | 292 | 0.82 | 0.92 | 38 | 7EE |
| 3 | 107 | 0.65 | 0.89 | 23 | empty |
| 4 | 96 | 0.62 | 0.88 | 19 | empty |
| 5 | 57 | 0.59 | 0.90 | 16 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1724 Ų buried · 31 hydrogen bonds · protein-protein
- A–C · 546 Ų buried · 4 hydrogen bonds · protein-protein
- B–D · 534 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 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
- Elsewhere: RCSB PDB 5TLU · PDBe 5TLU · UniProt P03372
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