MolNFT v1 · #186842 · protein
Crystal structure of the er-alpha ligand-binding domain (L372S, L536S) in complex with dmeri-23
7RS2 · Estrogen receptor: “Crystal structure of the er-alpha ligand-binding domain (L372S, L536S) in complex with dmeri-23”. X-ray diffraction, 1 ligand (7I5), 16 pockets (best druggability 0.84). MolNFT v1 #186842 on GenesisL1: 3D…
- PDB
- 7RS2
- Type
- protein
- Length
- 956 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Estrogen receptor
- UniProt
- P03372
- Ligands
- 7I5
- Pockets
- 16 · best druggability 0.84
Structure
x-ray diffraction · 4 distinct chains · 71% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Estrogen receptor | protein | 245 | 69% helix, 4% strand | P03372 |
| B | Estrogen receptor | protein | 230 | 74% helix, 4% strand | P03372 |
| C | Estrogen receptor | protein | 247 | 69% helix, 4% strand | P03372 |
| D | Estrogen receptor | protein | 234 | 73% helix, 4% strand | P03372 |
Ligands and binding sites
- 7I5 · (2E)-3-(4-{[(1S,2R,4S,5S,6S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]heptane-2-sulfonyl](2,2,2-trifluoroethyl)amino}phenyl)prop-2-enoic acid · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
16 pockets found on a 1 Å grid, 12 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 320 | 0.84 | 0.93 | 32 | 7I5 |
| 2 | 304 | 0.83 | 0.92 | 34 | 7I5 |
| 3 | 409 | 0.80 | 0.88 | 40 | 7I5 |
| 4 | 311 | 0.77 | 0.88 | 28 | 7I5 |
| 5 | 751 | 0.70 | 0.76 | 69 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1663 Ų buried · 24 hydrogen bonds · protein-protein
- C–D · 1658 Ų buried · 23 hydrogen bonds · protein-protein
- A–D · 280 Ų buried · 4 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 modified (alkylation).
Compared structures
- 7RS2 · 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 B against A, TM-score 0.93
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 7RS2 · PDBe 7RS2 · UniProt P03372
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