Research workbench
JAK2 JH1 in complex with fedratinib
Analyse JAK2 JH1 in complex with fedratinib in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6VNE
- Type
- protein
- Length
- 581 residues
- Chains
- 2
- 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
- 2TA
- Pockets
- 6 · best druggability 0.75
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| B | Tyrosine-protein kinase JAK2 (EC 2.7.10.2) | protein | 289 | 41% helix, 19% strand | O60674 |
| A | Tyrosine-protein kinase JAK2 (EC 2.7.10.2) | protein | 292 | 41% helix, 19% strand | O60674 |
Ligands and binding sites
- 2TA · N-tert-butyl-3-{[5-methyl-2-({4-[2-(pyrrolidin-1-yl) ethoxy]phenyl}amino)pyrimidin-4-yl]amino}benzenesulfonamide · ligand · 2 copies · chains B, A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 743 | 0.75 | 0.80 | 62 | empty |
| 2 | 672 | 0.73 | 0.79 | 61 | 2TA |
| 3 | 600 | 0.72 | 0.80 | 54 | 2TA |
| 4 | 67 | 0.37 | 0.78 | 16 | empty |
| 5 | 61 | 0.29 | 0.74 | 21 | empty |
Interfaces
1 interface between chains.
- B–A · 457 Ų buried · 7 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (phosphorylation).
Compared structures
- 6VNE · JAK2 JH1 in complex with Fedratinib · the same entry in another collection · chain B against B, 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 6VNE · PDBe 6VNE · UniProt O60674
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