MolNFT v1 · #90012 · protein
JAK2 kinase (JH1 domain) triple mutant in complex with compound 7
4E6D · Tyrosine-protein kinase JAK2: “JAK2 kinase (JH1 domain) triple mutant in complex with compound 7”. X-ray diffraction, 1 ligand (0NU), 3 pockets (best druggability 0.80). MolNFT v1 #90012 on GenesisL1: 3D structure, binding sites and…
- PDB
- 4E6D
- Type
- protein
- Length
- 576 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
- 0NU
- Pockets
- 3 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Tyrosine-protein kinase JAK2 (EC 2.7.10.2) | protein | 288 | 44% helix, 18% strand | O60674 |
Ligands and binding sites
- 0NU · 3-[(3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperidin-1-yl]-3-oxopropanenitrile · ligand · 2 copies · chains A, B
- GOL · Glycerol · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1073 | 0.80 | 0.82 | 103 | 0NU, GOL |
| 2 | 197 | 0.62 | 0.83 | 25 | 0NU |
| 3 | 158 | 0.60 | 0.84 | 29 | empty |
Interfaces
1 interface between chains.
- A–B · 511 Ų buried · 8 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified (phosphorylation).
Compared structures
- 4E6D · JAK2 kinase (JH1 domain) triple mutant in complex with compound 7 · 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 4E6D · PDBe 4E6D · UniProt O60674
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