MolNFT v1 · #113588 · protein
Oxyphenylpropenoic acids as oral selective estrogen receptor down- regulators.
5AK2: “Oxyphenylpropenoic acids as oral selective estrogen receptor down- regulators.”. X-ray diffraction, 1 ligand (85Z), 9 pockets (best druggability 0.77). MolNFT v1 #113588 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 5AK2
- Type
- protein
- Length
- 438 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Estrogen receptor
- UniProt
- P03372
- Ligands
- 85Z
- Pockets
- 9 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 69% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Estrogen receptor | protein | 228 | 69% helix, 4% strand | P03372 |
| B | Estrogen receptor | protein | 210 | 70% helix, 4% strand | P03372 |
Ligands and binding sites
- 85Z · (E)-3-[4-[[3-(4-fluoranyl-2-methyl-phenyl)-7-oxidanyl-2-oxidanylidene-chromen-4-yl]methyl]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
9 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 233 | 0.77 | 0.90 | 25 | 85Z |
| 2 | 231 | 0.76 | 0.89 | 23 | 85Z |
| 3 | 90 | 0.66 | 0.91 | 20 | empty |
| 4 | 87 | 0.57 | 0.86 | 16 | empty |
| 5 | 137 | 0.53 | 0.80 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 1451 Ų buried · 22 hydrogen bonds · protein-protein
Compared structures
- 5AK2 · Oxyphenylpropenoic acids as Oral Selective Estrogen Receptor Down- Regulators. · 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 B against A, TM-score 0.96
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 5AK2 · PDBe 5AK2 · UniProt P03372
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