Research workbench
A novel chemical DERIVATIVE(52) of thrb agonist
Analyse A novel chemical DERIVATIVE(52) of thrb agonist in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7WMG
- Type
- protein
- Length
- 236 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Isoform beta-2 of thyroid hormone receptor beta; Nuclear receptor coactivator 2
- UniProt
- P10828, Q15596
- Ligands
- 9IF
- Pockets
- 2 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 63% helix, 3% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Isoform beta-2 of thyroid hormone receptor beta | protein | 225 | 63% helix, 4% strand | P10828 |
| B | Nuclear receptor coactivator 2 | protein | 11 | 64% helix, 0% strand | Q15596 |
Ligands and binding sites
- 9IF · 2-[[1-methoxy-4-oxidanyl-7-(4-phenoxyphenoxy) isoquinolin-3-yl]carbonylamino]ethanoic acid · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 379 | 0.81 | 0.90 | 47 | 9IF |
| 2 | 148 | 0.45 | 0.77 | 26 | empty |
Interfaces
1 interface between chains.
- A–B · 548 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
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 P10828
- Every structure of UniProt Q15596
- Elsewhere: RCSB PDB 7WMG · PDBe 7WMG · UniProt P10828 · UniProt Q15596
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