MolNFT v1 · #49000 · protein
Crystal structure of the estrogen receptor alpha ligand binding domain mutant 537S complexed with genistein
2QA8: “Crystal structure of the estrogen receptor alpha ligand binding domain mutant 537S complexed with genistein”. X-ray diffraction, 1 ligand (GEN), 5 pockets (best druggability 0.83). MolNFT v1 #49000 on GenesisL1: 3D structure…
- PDB
- 2QA8
- Type
- protein
- Length
- 484 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Estrogen receptor; Nuclear receptor coactivator 2
- UniProt
- P03372, Q8BN74
- Ligands
- GEN
- Pockets
- 5 · best druggability 0.83
Structure
x-ray diffraction · 4 distinct chains · 70% helix, 3% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Estrogen receptor | protein | 230 | 71% helix, 3% strand | P03372 |
| B | Estrogen receptor | protein | 235 | 68% helix, 4% strand | P03372 |
| C | Nuclear receptor coactivator 2 | protein | 10 | 60% helix, 0% strand | Q8BN74 |
| D | Nuclear receptor coactivator 2 | protein | 9 | 78% helix, 0% strand | Q8BN74 |
Ligands and binding sites
- GEN · Genistein · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 169 | 0.83 | 0.97 | 22 | GEN |
| 2 | 157 | 0.83 | 0.98 | 22 | GEN |
| 3 | 568 | 0.68 | 0.78 | 58 | empty |
| 4 | 95 | 0.64 | 0.89 | 18 | empty |
| 5 | 95 | 0.62 | 0.88 | 17 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1718 Ų buried · 24 hydrogen bonds · protein-protein
- B–D · 543 Ų buried · 2 hydrogen bonds · protein-protein
- A–C · 508 Ų buried · 3 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (artifact).
Compared structures
- 2QA8 · Crystal Structure of the Estrogen Receptor Alpha Ligand Binding Domain Mutant 537S… · 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 Q8BN74
- Elsewhere: RCSB PDB 2QA8 · PDBe 2QA8 · UniProt P03372 · UniProt Q8BN74
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