MolNFT v1 · #136009 · protein
Estrogen receptor alpha ligand binding domain in complex with OP1074
5UFX: “Estrogen receptor alpha ligand binding domain in complex with OP1074”. X-ray diffraction, 1 ligand (86Y), 9 pockets (best druggability 0.80). MolNFT v1 #136009 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 5UFX
- Type
- protein
- Length
- 465 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Estrogen receptor
- UniProt
- P03372
- Ligands
- 86Y
- Pockets
- 9 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 69% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Estrogen receptor | protein | 234 | 69% helix, 4% strand | P03372 |
| B | Estrogen receptor | protein | 231 | 68% helix, 4% strand | P03372 |
Ligands and binding sites
- 86Y · (2S)-3-(4-hydroxyphenyl)-4-methyl-2-(4-{2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-2H-1-benzopyran-7-ol · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 290 | 0.80 | 0.91 | 30 | 86Y |
| 2 | 281 | 0.80 | 0.91 | 31 | 86Y |
| 3 | 94 | 0.63 | 0.89 | 17 | empty |
| 4 | 86 | 0.61 | 0.88 | 19 | empty |
| 5 | 243 | 0.53 | 0.76 | 29 | empty |
Interfaces
1 interface between chains.
- A–B · 1553 Ų buried · 18 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
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 5UFX · PDBe 5UFX · UniProt P03372
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