Research workbench
JAK2 kinase (JH1 domain) in complex with the inhibitor trans-4-[(8AS)- 2-[(1R)-1-HYDROXYETHYL]IMIDAZO[4,5-D]PYRROLO[2,3-B]PYRIDIN-1(8AH)- YL]CYCLOHEXANECARBONITRILE
Analyse JAK2 kinase (JH1 domain) in complex with the inhibitor trans-4-[(8AS)… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4IVA
- Type
- protein
- Length
- 292 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
- 1J5
- Pockets
- 4 · best druggability 0.61
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase JAK2 (EC 2.7.10.2) | protein | 292 | 44% helix, 20% strand | O60674 |
Ligands and binding sites
- 1J5 · trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexanecarbonitrile · 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 | 203 | 0.61 | 0.82 | 28 | 1J5 |
| 2 | 225 | 0.61 | 0.81 | 36 | empty |
| 3 | 105 | 0.37 | 0.75 | 21 | empty |
| 4 | 60 | 0.30 | 0.75 | 13 | empty |
Modifications
Observed in the structure: 2 modified (phosphorylation).
Compared structures
- 4IVA · JAK2 kinase (JH1 domain) in complex with the 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 4IVA · PDBe 4IVA · UniProt O60674
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.