MolNFT v1 · #186843 · protein
Crystal structure of the er-alpha ligand-binding domain (L372S, L536S) in complex with dmeri-29
7RS3 · Estrogen receptor: “Crystal structure of the er-alpha ligand-binding domain (L372S, L536S) in complex with dmeri-29”. X-ray diffraction, 2 ligands (7OR, TYR), 16 pockets (best druggability 0.83). MolNFT v1 #186843 on GenesisL1: 3D…
- PDB
- 7RS3
- Type
- protein
- Length
- 873 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Estrogen receptor
- UniProt
- P03372
- Ligands
- 7OR, TYR
- Pockets
- 16 · best druggability 0.83
Structure
x-ray diffraction · 4 distinct chains · 72% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Estrogen receptor | protein | 223 | 74% helix, 4% strand | P03372 |
| B | Estrogen receptor | protein | 215 | 73% helix, 4% strand | P03372 |
| C | Estrogen receptor | protein | 198 | 73% helix, 5% strand | P03372 |
| D | Estrogen receptor | protein | 237 | 70% helix, 4% strand | P03372 |
Ligands and binding sites
- 7OR · (1S,2R,4S)-6-[4-(benzyloxy)phenyl]-5-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide · ligand · 4 copies · chains A, B, C, D
- TYR · Tyrosine · ligand · chains C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
16 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 354 | 0.83 | 0.91 | 32 | 7OR |
| 2 | 368 | 0.81 | 0.89 | 35 | 7OR |
| 3 | 294 | 0.73 | 0.86 | 26 | 7OR |
| 4 | 121 | 0.67 | 0.89 | 18 | empty |
| 5 | 157 | 0.64 | 0.86 | 22 | empty |
Interfaces
3 interfaces between chains.
- C–D · 1592 Ų buried · 25 hydrogen bonds · protein-protein
- A–B · 1550 Ų buried · 27 hydrogen bonds · protein-protein
- A–D · 529 Ų buried · 9 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified, 1 covalent (alkylation, covalent ligand).
Compared structures
- 7RS3 · Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with… · the same entry in another collection · chain D against D, TM-score 1.00
- P03372 · AlphaFold monomer V2.0 prediction for estrogen receptor (P03372) · a predicted model of the same protein · chain C 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
- Elsewhere: RCSB PDB 7RS3 · PDBe 7RS3 · UniProt P03372
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.