Research workbench
Estrogen receptor alpha ligand binding domain Y537S mutant in complex with 2-(2-chloro-5-PHENYLTHIENO[2,3-D]PYRIMIDIN-4-YL)ISOINDOLIN-5-ol and grip peptide
Analyse Estrogen receptor alpha ligand binding domain Y537S mutant in complex with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7RNM
- Type
- protein
- Length
- 465 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Estrogen receptor; Nuclear receptor coactivator 2
- UniProt
- P03372, E7EWM1
- Ligands
- 61Z
- Pockets
- 8 · best druggability 0.85
Structure
x-ray diffraction · 4 distinct chains · 69% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Estrogen receptor | protein | 219 | 70% helix, 4% strand | P03372 |
| B | Estrogen receptor | protein | 229 | 68% helix, 4% strand | P03372 |
| C | Nuclear receptor coactivator 2 | protein | 8 | 75% helix, 0% strand | E7EWM1 |
| D | Nuclear receptor coactivator 2 | protein | 9 | 67% helix, 0% strand | E7EWM1 |
Ligands and binding sites
- 61Z · 2-(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-isoindol-5-ol · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 203 | 0.85 | 0.97 | 24 | 61Z |
| 2 | 329 | 0.80 | 0.90 | 30 | 61Z |
| 3 | 86 | 0.62 | 0.89 | 17 | empty |
| 4 | 85 | 0.62 | 0.89 | 19 | empty |
| 5 | 84 | 0.57 | 0.87 | 24 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1519 Ų buried · 23 hydrogen bonds · protein-protein
- B–D · 534 Ų buried · 4 hydrogen bonds · protein-protein
- A–C · 438 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 7RNM · Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with… · 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 B 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
- Every structure of UniProt E7EWM1
- Elsewhere: RCSB PDB 7RNM · PDBe 7RNM · UniProt P03372 · UniProt E7EWM1
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