MolNFT v1 · #154721 · protein
A novel agonist of thrb
6KKB · Thyroid hormone receptor beta: “A novel agonist of thrb”. X-ray diffraction, 1 ligand (8HO), 3 pockets (best druggability 0.83). MolNFT v1 #154721 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6KKB
- Type
- protein
- Length
- 254 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Thyroid hormone receptor beta; SRC2-3
- UniProt
- P10828
- Ligands
- 8HO
- Pockets
- 3 · best druggability 0.83
Structure
x-ray diffraction · 2 distinct chains · 69% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| X | Thyroid hormone receptor beta | protein | 243 | 69% helix, 5% strand | P10828 |
| D | SRC2-3 | protein | 11 | 73% helix, 0% strand | — |
Ligands and binding sites
- 8HO · 2-[(1-methyl-4-oxidanyl-7-phenoxy-isoquinolin-3-yl) carbonylamino]ethanoic acid · ligand · chains X
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 | 198 | 0.83 | 0.96 | 32 | 8HO |
| 2 | 91 | 0.40 | 0.77 | 18 | empty |
| 3 | 83 | 0.33 | 0.74 | 14 | empty |
Interfaces
1 interface between chains.
- X–D · 531 Ų buried · 7 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
- Elsewhere: RCSB PDB 6KKB · PDBe 6KKB · UniProt P10828
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