Research workbench
Discovery of VX-509 (Decernotinib): A Potent and Selective Janus kinase (JAK) 3 Inhibitor for the Treatment of Autoimmune Diseases
Analyse Discovery of VX-509 (Decernotinib): A Potent and Selective Janus kinase (JAK) 3… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4YTF
- Type
- protein
- Length
- 285 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 1.78
- Source
- Homo sapiens
- Molecule
- Tyrosine-protein kinase JAK2
- EC
- 2.7.10.2
- UniProt
- O60674
- Ligands
- 4HZ
- Pockets
- 4 · best druggability 0.68
Structure
x-ray diffraction · resolution 1.78 · 1 distinct chain · 46% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase JAK2 (EC 2.7.10.2) | protein | 285 | 46% helix, 18% strand | O60674 |
Ligands and binding sites
- 4HZ · N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-L-alaninamide · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 254 | 0.68 | 0.84 | 28 | 4HZ |
| 2 | 316 | 0.57 | 0.77 | 35 | empty |
| 3 | 52 | 0.35 | 0.79 | 20 | empty |
| 4 | 81 | 0.32 | 0.73 | 23 | empty |
Modifications
Observed in the structure: 2 modified (phosphorylation).
Compared structures
- 4YTF · Discovery of vx-509 (decernotinib): a potent and selective janus kinase (JAK) 3 inhibitor… · the same entry in another collection · chain A against A, TM-score 1.00
- O60674 · AlphaFold monomer V2.0 prediction for tyrosine-protein kinase JAK2 (O60674) · 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 O60674
- Elsewhere: RCSB PDB 4YTF · PDBe 4YTF · UniProt O60674
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