MolNFT v1 · #134601 · protein
Estrogen receptor alpha ligand binding domain in complex with (2E)-3- {4-[(1R)-2-(4-fluorophenyl)-6-hydroxy-1-methy L-1,2,3,4- tetrahydroisoquinolin-1-YL]PHENYL}PROP-2-enoic acid
5T92: “Estrogen receptor alpha ligand binding domain in complex with (2E)-3…”. X-ray diffraction, 1 ligand (77W), 6 pockets (best druggability 0.77). MolNFT v1 #134601 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 5T92
- Type
- protein
- Length
- 366 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Estrogen receptor
- UniProt
- P03372
- Ligands
- 77W
- Pockets
- 6 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 72% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Estrogen receptor | protein | 183 | 73% helix, 3% strand | P03372 |
| B | Estrogen receptor | protein | 183 | 72% helix, 5% strand | P03372 |
Ligands and binding sites
- 77W · (2E)-3-{4-[(1R)-2-(4-fluorophenyl)-6-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl}prop-2-enoic acid · 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, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 198 | 0.77 | 0.91 | 21 | 77W |
| 2 | 195 | 0.76 | 0.90 | 22 | 77W |
| 3 | 100 | 0.62 | 0.88 | 18 | empty |
| 4 | 88 | 0.60 | 0.87 | 17 | empty |
| 5 | 233 | 0.56 | 0.78 | 34 | empty |
Interfaces
1 interface between chains.
- A–B · 1291 Ų buried · 21 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 5T92 · PDBe 5T92 · UniProt P03372
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