MolNFT v1 · #49203 · protein
Crystal structure of the estrogen receptor alpha ligand binding domain complexed with a chloro-indazole compound
2QGW: “Crystal structure of the estrogen receptor alpha ligand binding domain complexed with a chloro-indazole…”. X-ray diffraction, 1 ligand (EES), 7 pockets (best druggability 0.83). MolNFT v1 #49203 on GenesisL1: 3D structure, binding…
- PDB
- 2QGW
- Type
- protein
- Length
- 498 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
- EES
- Pockets
- 7 · best druggability 0.83
Structure
x-ray diffraction · 4 distinct chains · 71% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Estrogen receptor | protein | 236 | 70% helix, 4% strand | P03372 |
| B | Estrogen receptor | protein | 242 | 72% helix, 4% strand | P03372 |
| C | Nuclear receptor coactivator 2 | protein | 11 | 55% helix, 0% strand | Q8BN74 |
| D | Nuclear receptor coactivator 2 | protein | 9 | 78% helix, 0% strand | Q8BN74 |
Ligands and binding sites
- EES · 3-chloro-2-(4-hydroxyphenyl)-2H-indazol-5-ol · 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 | 160 | 0.83 | 0.98 | 22 | EES |
| 2 | 145 | 0.83 | 0.98 | 21 | EES |
| 3 | 654 | 0.73 | 0.80 | 63 | empty |
| 4 | 108 | 0.64 | 0.88 | 22 | empty |
| 5 | 81 | 0.60 | 0.88 | 18 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1724 Ų buried · 31 hydrogen bonds · protein-protein
- B–D · 536 Ų buried · 3 hydrogen bonds · protein-protein
- A–C · 513 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 2QGW · Crystal Structure of the Estrogen Receptor Alpha Ligand Binding Domain Complexed with a… · the same entry in another collection · chain C against C, 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
- Every structure of UniProt Q8BN74
- Elsewhere: RCSB PDB 2QGW · PDBe 2QGW · UniProt P03372 · UniProt Q8BN74
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