MolNFT v1 · #111526 · protein
Discovery of vx-509 (decernotinib): a potent and selective janus kinase (JAK) 3 inhibitor for the treatment of autoimmune diseases
4YTF · Tyrosine-protein kinase JAK2: “Discovery of vx-509 (decernotinib): a potent and selective janus kinase (JAK) 3 inhibitor for the treatment…”. X-ray diffraction, 1 ligand (4HZ), 4 pockets (best druggability 0.68). MolNFT v1 #111526…
- PDB
- 4YTF
- Type
- protein
- Length
- 285 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tyrosine-protein kinase JAK2
- EC
- 2.7.10.2
- UniProt
- O60674
- Ligands
- 4HZ
- Pockets
- 4 · best druggability 0.68
Structure
x-ray diffraction · 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
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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