MolNFT v1 · #134606 · protein
Estrogen receptor alpha ligand binding domain in complex with (2E)-3- (4-{(1R)-6-hydroxy-1-methyl-2-[4-(propan-2 -YL)PHENYL]-1,2,3,4- tetrahydroisoquinolin-1-YL}PHENYL)PROP-2-enoic acid
5T97: “Estrogen receptor alpha ligand binding domain in complex with (2E)-3…”. X-ray diffraction, 1 ligand (782), 6 pockets (best druggability 0.73). MolNFT v1 #134606 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 5T97
- Type
- protein
- Length
- 368 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Estrogen receptor
- UniProt
- P03372
- Ligands
- 782
- Pockets
- 6 · best druggability 0.73
Structure
x-ray diffraction · 2 distinct chains · 74% helix, 3% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Estrogen receptor | protein | 177 | 75% helix, 3% strand | P03372 |
| B | Estrogen receptor | protein | 191 | 73% helix, 4% strand | P03372 |
Ligands and binding sites
- 782 · (2E)-3-(4-{(1R)-6-hydroxy-1-methyl-2-[4-(propan-2-yl) phenyl]-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 | 242 | 0.73 | 0.87 | 24 | 782 |
| 2 | 222 | 0.72 | 0.87 | 23 | 782 |
| 3 | 109 | 0.64 | 0.89 | 17 | empty |
| 4 | 388 | 0.62 | 0.77 | 40 | empty |
| 5 | 246 | 0.56 | 0.78 | 32 | empty |
Interfaces
1 interface between chains.
- A–B · 1375 Ų buried · 20 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 5T97 · PDBe 5T97 · UniProt P03372
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