MolNFT v1 · #90021 · protein
JAK2 kinase (JH1 domain) triple mutant in complex with compound 12
4E6Q · Tyrosine-protein kinase JAK2: “JAK2 kinase (JH1 domain) triple mutant in complex with compound 12”. X-ray diffraction, 1 ligand (0NV), 6 pockets (best druggability 0.73). MolNFT v1 #90021 on GenesisL1: 3D structure, binding sites…
- PDB
- 4E6Q
- Type
- protein
- Length
- 596 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
- 0NV
- Pockets
- 6 · best druggability 0.73
Structure
x-ray diffraction · 1 distinct chain · 42% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Tyrosine-protein kinase JAK2 (EC 2.7.10.2) | protein | 298 | 42% helix, 18% strand | O60674 |
Ligands and binding sites
- 0NV · 1-(1-benzylpiperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine · ligand · 2 copies · chains A, B
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 | 741 | 0.73 | 0.79 | 72 | 0NV |
| 2 | 581 | 0.73 | 0.80 | 55 | 0NV |
| 3 | 161 | 0.58 | 0.82 | 20 | empty |
| 4 | 94 | 0.35 | 0.74 | 18 | empty |
| 5 | 60 | 0.31 | 0.75 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 715 Ų buried · 5 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified (phosphorylation).
Compared structures
- 4E6Q · JAK2 kinase (JH1 domain) triple mutant in complex with compound 12 · 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 4E6Q · PDBe 4E6Q · UniProt O60674
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