Research workbench
Mutant estrogen receptor alpha (era) Y537S covalently bound to H3B- 6545.
Analyse Mutant estrogen receptor alpha (era) Y537S covalently bound to H3B- 6545. in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6OWC
- Type
- protein
- Length
- 474 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Estrogen receptor
- UniProt
- P03372
- Ligands
- ND1
- Pockets
- 6 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 69% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Estrogen receptor | protein | 232 | 72% helix, 4% strand | P03372 |
| B | Estrogen receptor | protein | 242 | 66% helix, 4% strand | P03372 |
Ligands and binding sites
- ND1 · (2Z)-N,N-dimethyl-4-{[2-({5-[(1Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-en-1-yl]pyridin-2-yl}oxy)ethyl]amino}but-2-enamide · ligand · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 584 | 0.79 | 0.85 | 58 | ND1 |
| 2 | 339 | 0.74 | 0.85 | 38 | ND1 |
| 3 | 101 | 0.67 | 0.91 | 19 | empty |
| 4 | 341 | 0.66 | 0.81 | 40 | EDO |
| 5 | 120 | 0.65 | 0.88 | 22 | empty |
Interfaces
1 interface between chains.
- A–B · 1868 Ų buried · 32 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 6OWC · Mutant estrogen receptor alpha (ERa) Y537S covalently bound to H3B-6545. · 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 0.94
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 6OWC · PDBe 6OWC · UniProt P03372
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