Research workbench
Crystal structure of the er-alpha ligand-binding domain (Y537S) in complex the 3,4-diaryl-furan derivative 3-chloranyl-4-[4-(2- chloranyl-4-oxidanyl-PHENYL)FURAN-3-YL]PHENOL
Analyse Crystal structure of the er-alpha ligand-binding domain (Y537S) in complex the… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5EGV
- Type
- protein
- Length
- 480 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Estrogen receptor; NCOA2
- UniProt
- P03372
- Ligands
- 5OS
- Pockets
- 7 · best druggability 0.84
Structure
x-ray diffraction · 4 distinct chains · 66% helix, 3% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Estrogen receptor | protein | 229 | 68% helix, 4% strand | P03372 |
| B | Estrogen receptor | protein | 232 | 66% helix, 3% strand | P03372 |
| C | NCOA2 | protein | 10 | 50% helix, 0% strand | — |
| D | NCOA2 | protein | 9 | 56% helix, 0% strand | — |
Ligands and binding sites
- 5OS · 3-chloranyl-4-[4-(2-chloranyl-4-oxidanyl-phenyl)furan-3-yl]phenol · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 183 | 0.84 | 0.97 | 27 | 5OS |
| 2 | 260 | 0.82 | 0.93 | 31 | 5OS |
| 3 | 476 | 0.62 | 0.76 | 47 | empty |
| 4 | 97 | 0.60 | 0.87 | 20 | empty |
| 5 | 84 | 0.60 | 0.88 | 16 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1497 Ų buried · 23 hydrogen bonds · protein-protein
- A–C · 512 Ų buried · 4 hydrogen bonds · protein-protein
- B–D · 469 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 5EGV · Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex the… · 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 0.99
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 5EGV · PDBe 5EGV · UniProt P03372
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