Research workbench
A novel chemical DERIVATIVE(85) of thrb agonist
Analyse A novel chemical DERIVATIVE(85) 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
- 7WML
- Type
- protein
- Length
- 239 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
- 9IQ
- Pockets
- 3 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 65% helix, 5% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Isoform beta-2 of thyroid hormone receptor beta | protein | 228 | 65% helix, 5% strand | P10828 |
| B | Nuclear receptor coactivator 2 | protein | 11 | 73% helix, 0% strand | Q15596 |
Ligands and binding sites
- 9IQ · 2-[[7-[4-(3,5-dimethylphenyl)carbonyl-2,6-dimethyl-phenoxy]-1-ethoxy-4-oxidanyl-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
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 320 | 0.81 | 0.91 | 40 | 9IQ |
| 2 | 82 | 0.35 | 0.75 | 16 | empty |
| 3 | 53 | 0.33 | 0.78 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 527 Ų buried · 8 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 7WML · PDBe 7WML · UniProt P10828 · UniProt Q15596
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