MolNFT v1 · #49213 · protein
Crystal structure of the estrogen receptor alpha ligand binding domain complexed with an oxabicyclic diarylethylene compound
2QH6: “Crystal structure of the estrogen receptor alpha ligand binding domain complexed with an oxabicyclic…”. X-ray diffraction, 1 ligand (ODE), 7 pockets (best druggability 0.85). MolNFT v1 #49213 on GenesisL1: 3D structure, binding…
- PDB
- 2QH6
- Type
- protein
- Length
- 480 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
- ODE
- Pockets
- 7 · best druggability 0.85
Structure
x-ray diffraction · 3 distinct chains · 71% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Estrogen receptor | protein | 232 | 73% helix, 4% strand | P03372 |
| B | Estrogen receptor | protein | 228 | 70% helix, 4% strand | P03372 |
| C, D | Nuclear receptor coactivator 2 | protein | 10 | 70% helix, 0% strand | Q8BN74 |
Ligands and binding sites
- ODE · Diethyl (1R,2S,3R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate · 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 | 254 | 0.85 | 0.96 | 32 | ODE |
| 2 | 232 | 0.85 | 0.96 | 28 | ODE |
| 3 | 112 | 0.67 | 0.89 | 20 | empty |
| 4 | 96 | 0.60 | 0.87 | 17 | empty |
| 5 | 262 | 0.59 | 0.79 | 28 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1730 Ų buried · 24 hydrogen bonds · protein-protein
- B–D · 539 Ų buried · 5 hydrogen bonds · protein-protein
- A–C · 516 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 2QH6 · Crystal Structure of the Estrogen Receptor Alpha Ligand Binding Domain Complexed with an… · 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 2QH6 · PDBe 2QH6 · UniProt P03372 · UniProt Q8BN74
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