MolNFT v1 · #27618 · protein
Human estrogen receptor alpha ligand-binding domain in complex with compound 16
1XP6: “Human estrogen receptor alpha ligand-binding domain in complex with compound 16”. X-ray diffraction, 1 ligand (AIU), 2 pockets (best druggability 0.80). MolNFT v1 #27618 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1XP6
- Type
- protein
- Length
- 245 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Estrogen receptor
- UniProt
- P03372
- Ligands
- AIU
- Pockets
- 2 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 65% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Estrogen receptor | protein | 245 | 65% helix, 4% strand | P03372 |
Ligands and binding sites
- AIU · (2S,3R)-2-(4-{2-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]ethoxy}phenyl)-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 350 | 0.80 | 0.89 | 41 | AIU |
| 2 | 111 | 0.62 | 0.87 | 20 | empty |
Compared structures
- 1XP6 · Human estrogen receptor alpha ligand-binding domain in complex with compound 16 · 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 0.89
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 1XP6 · PDBe 1XP6 · UniProt P03372
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