MolNFT v1 · #183091 · protein
Er-prs*(+) (Y537S) in complex with estradiol and src-2 coactivator peptide
7NEL · Estrogen receptor: “Er-prs*(+) (Y537S) in complex with estradiol and src-2 coactivator peptide”. X-ray diffraction, 4 ligands (EST, ACE, NA), 8 pockets (best druggability 0.84). MolNFT v1 #183091 on GenesisL1: 3D structure, binding…
- PDB
- 7NEL
- Type
- protein
- Length
- 510 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
- EST, ACE, NA, CL
- Pockets
- 8 · best druggability 0.84
Structure
x-ray diffraction · 4 distinct chains · 69% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Estrogen receptor | protein | 242 | 69% helix, 4% strand | P03372 |
| B | Estrogen receptor | protein | 245 | 71% helix, 4% strand | P03372 |
| C | Nuclear receptor coactivator 2 | protein | 12 | 42% helix, 0% strand | Q15596 |
| D | Nuclear receptor coactivator 2 | protein | 11 | 55% helix, 0% strand | Q15596 |
Ligands and binding sites
- EST · Estradiol · ligand · 2 copies · chains A, B
- ACE · Acetyl group · ligand · chains D
- NA · Sodium ion · metal · chains B
- CL · Chloride ion · ion · chains B
- EDO · 1,2-ethanediol · additive · 14 copies · chains A, C, B
- GOL · Glycerol · additive · 5 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, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 180 | 0.84 | 0.98 | 22 | EST |
| 2 | 175 | 0.84 | 0.97 | 22 | EST |
| 3 | 96 | 0.68 | 0.92 | 21 | EDO |
| 4 | 103 | 0.68 | 0.91 | 21 | EDO |
| 5 | 366 | 0.64 | 0.79 | 42 | GOL |
Interfaces
3 interfaces between chains.
- A–B · 1847 Ų buried · 31 hydrogen bonds · protein-protein
- A–C · 604 Ų buried · 4 hydrogen bonds · protein-protein
- B–D · 571 Ų buried · 5 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 7NEL · ER-PRS*(+) (Y537S) in complex with estradiol and SRC-2 coactivator peptide · 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 0.98
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 7NEL · PDBe 7NEL · UniProt P03372 · UniProt Q15596
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