MolNFT v1 · #49748 · protein
Crystal structure of the estrogen receptor alpha ligand binding domain complexed to burned meat compound phip
2QXM: “Crystal structure of the estrogen receptor alpha ligand binding domain complexed to burned meat compound phip”. X-ray diffraction, 1 ligand (PIQ), 9 pockets (best druggability 0.83). MolNFT v1 #49748 on GenesisL1: 3D structure…
- PDB
- 2QXM
- Type
- protein
- Length
- 496 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
- PIQ
- Pockets
- 9 · best druggability 0.83
Structure
x-ray diffraction · 4 distinct chains · 68% helix, 3% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Estrogen receptor | protein | 233 | 70% helix, 3% strand | P03372 |
| B | Estrogen receptor | protein | 242 | 68% helix, 4% strand | P03372 |
| C | Nuclear receptor coactivator 2 | protein | 11 | 45% helix, 0% strand | Q8BN74 |
| D | Nuclear receptor coactivator 2 | protein | 10 | 50% helix, 0% strand | Q8BN74 |
Ligands and binding sites
- PIQ · 2-amino-1-methyl-6-phenylimidazo[4,5-b]pyridine · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 177 | 0.83 | 0.97 | 22 | PIQ |
| 2 | 190 | 0.83 | 0.96 | 24 | PIQ |
| 3 | 113 | 0.63 | 0.87 | 17 | empty |
| 4 | 109 | 0.61 | 0.87 | 21 | empty |
| 5 | 225 | 0.58 | 0.80 | 27 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1729 Ų buried · 25 hydrogen bonds · protein-protein
- B–D · 523 Ų buried · 2 hydrogen bonds · protein-protein
- A–C · 508 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 2QXM · Crystal Structure of the Estrogen Receptor Alpha Ligand Binding Domain Complexed to… · 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 0.98
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 2QXM · PDBe 2QXM · UniProt P03372 · UniProt Q8BN74
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