MolNFT v1 · #103747 · protein
Crystal structure of the estrogen receptor alpha ligand-binding domain in complex with an a-CD ring estrogen derivative
4PPS: “Crystal structure of the estrogen receptor alpha ligand-binding domain in complex with an a-CD ring estrogen…”. X-ray diffraction, 1 ligand (ESE), 8 pockets (best druggability 0.84). MolNFT v1 #103747 on GenesisL1: 3D structure…
- PDB
- 4PPS
- Type
- protein
- Length
- 495 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Estrogen receptor; Nuclear receptor coactivator 2
- UniProt
- P03372, Q15596
- Ligands
- ESE
- Pockets
- 8 · best druggability 0.84
Structure
x-ray diffraction · 4 distinct chains · 68% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Estrogen receptor | protein | 238 | 70% helix, 4% strand | P03372 |
| B | Estrogen receptor | protein | 236 | 67% helix, 4% strand | P03372 |
| C | Nuclear receptor coactivator 2 | protein | 12 | 58% helix, 0% strand | Q15596 |
| D | Nuclear receptor coactivator 2 | protein | 9 | 56% helix, 0% strand | Q15596 |
Ligands and binding sites
- ESE · (1S,3aR,5R,7aS)-5-(4-hydroxyphenyl)-7a-methyloctahydro-1H-inden-1-ol · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 175 | 0.84 | 0.98 | 22 | ESE |
| 2 | 178 | 0.83 | 0.97 | 22 | ESE |
| 3 | 106 | 0.65 | 0.89 | 19 | empty |
| 4 | 103 | 0.64 | 0.89 | 19 | empty |
| 5 | 302 | 0.58 | 0.77 | 30 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1690 Ų buried · 34 hydrogen bonds · protein-protein
- A–C · 582 Ų buried · 5 hydrogen bonds · protein-protein
- B–D · 521 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 4PPS · Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with an… · 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 0.99
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
- Every structure of UniProt Q15596
- Elsewhere: RCSB PDB 4PPS · PDBe 4PPS · UniProt P03372 · UniProt Q15596
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