MolNFT v1 · #186839 · protein
Crystal structure of the er-alpha ligand-binding domain (L372S, L536S) in complex with dmeri-30
7RRZ · Estrogen receptor: “Crystal structure of the er-alpha ligand-binding domain (L372S, L536S) in complex with dmeri-30”. X-ray diffraction, 1 ligand (77I), 14 pockets (best druggability 0.78). MolNFT v1 #186839 on GenesisL1: 3D…
- PDB
- 7RRZ
- Type
- protein
- Length
- 910 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Estrogen receptor
- UniProt
- P03372
- Ligands
- 77I
- Pockets
- 14 · best druggability 0.78
Structure
x-ray diffraction · 4 distinct chains · 70% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Estrogen receptor | protein | 234 | 70% helix, 4% strand | P03372 |
| B | Estrogen receptor | protein | 229 | 69% helix, 4% strand | P03372 |
| C | Estrogen receptor | protein | 229 | 71% helix, 4% strand | P03372 |
| D | Estrogen receptor | protein | 218 | 72% helix, 4% strand | P03372 |
Ligands and binding sites
- 77I · (1S,2R,4S,5R,6S)-5-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-6-{4-[3-(piperidin-1-yl) propoxy]phenyl}-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-sulfonamide · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 468 | 0.78 | 0.85 | 34 | 77I |
| 2 | 443 | 0.76 | 0.84 | 32 | 77I |
| 3 | 445 | 0.75 | 0.84 | 32 | 77I |
| 4 | 474 | 0.74 | 0.83 | 37 | 77I |
| 5 | 668 | 0.68 | 0.76 | 65 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1610 Ų buried · 22 hydrogen bonds · protein-protein
- C–D · 1600 Ų buried · 23 hydrogen bonds · protein-protein
- B–C · 290 Ų buried · 5 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified (alkylation).
Compared structures
- 7RRZ · 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 D 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 7RRZ · PDBe 7RRZ · UniProt P03372
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