MolNFT v1 · #48092 · protein
Thyroid receptor beta in complex with inhibitor
2PIN · Thyroid hormone receptor beta-1: “Thyroid receptor beta in complex with inhibitor”. X-ray diffraction, 3 ligands (4HY, LEG, SO4), 8 pockets (best druggability 0.84). MolNFT v1 #48092 on GenesisL1: 3D structure, binding sites and…
- PDB
- 2PIN
- Type
- protein
- Length
- 495 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Thyroid hormone receptor beta-1
- UniProt
- P10828
- Ligands
- 4HY, LEG, SO4
- Pockets
- 8 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 64% helix, 5% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Thyroid hormone receptor beta-1 | protein | 245 | 63% helix, 4% strand | P10828 |
| B | Thyroid hormone receptor beta-1 | protein | 250 | 64% helix, 5% strand | P10828 |
Ligands and binding sites
- 4HY · [4-(4-hydroxy-3-iodo-phenoxy)-3,5-diiodo-phenyl]-acetic acid · ligand · 2 copies · chains A, B
- LEG · 1-(4-hexylphenyl)prop-2-en-1-one · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 199 | 0.84 | 0.97 | 30 | 4HY |
| 2 | 172 | 0.83 | 0.98 | 29 | 4HY |
| 3 | 506 | 0.68 | 0.79 | 41 | empty |
| 4 | 487 | 0.66 | 0.78 | 42 | empty |
| 5 | 114 | 0.37 | 0.74 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 730 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
- Elsewhere: RCSB PDB 2PIN · PDBe 2PIN · UniProt P10828
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