Research workbench
Structure of janus kinase 2 with a pyrrolotriazine inhibitor
Analyse Structure of janus kinase 2 with a pyrrolotriazine inhibitor in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3Q32
- Type
- protein
- Length
- 589 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
- J2I
- Pockets
- 5 · best druggability 0.70
Structure
x-ray diffraction · 2 distinct chains · 43% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase JAK2 (EC 2.7.10.2) | protein | 293 | 43% helix, 19% strand | O60674 |
| B | Tyrosine-protein kinase JAK2 (EC 2.7.10.2) | protein | 296 | 43% helix, 19% strand | O60674 |
Ligands and binding sites
- J2I · 2-(2,6-difluoro-4-methoxyphenyl)-1-(4-{4-[(3-methyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}piperazin-1-yl)ethanone · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 508 | 0.70 | 0.80 | 53 | J2I |
| 2 | 386 | 0.70 | 0.82 | 51 | J2I |
| 3 | 569 | 0.67 | 0.77 | 51 | empty |
| 4 | 102 | 0.36 | 0.74 | 19 | empty |
| 5 | 51 | 0.24 | 0.73 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 531 Ų buried · 14 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified (phosphorylation).
Compared structures
- 3Q32 · Structure of Janus kinase 2 with a pyrrolotriazine 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 3Q32 · PDBe 3Q32 · UniProt O60674
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