MolNFT v1 · #93891 · protein
JAK2 kinase (JH1 domain) in complex with compound 8
4HGE · Tyrosine-protein kinase JAK2: “JAK2 kinase (JH1 domain) in complex with compound 8”. X-ray diffraction, 1 ligand (15V), 6 pockets (best druggability 0.74). MolNFT v1 #93891 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 4HGE
- 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
- 15V
- Pockets
- 6 · best druggability 0.74
Structure
x-ray diffraction · 2 distinct chains · 44% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase JAK2 (EC 2.7.10.2) | protein | 286 | 45% helix, 19% strand | O60674 |
| B | Tyrosine-protein kinase JAK2 (EC 2.7.10.2) | protein | 290 | 43% helix, 19% strand | O60674 |
Ligands and binding sites
- 15V · N-[1-(3-chlorophenyl)-3-methyl-1H-pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide · 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, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 451 | 0.74 | 0.83 | 58 | 15V |
| 2 | 389 | 0.72 | 0.83 | 46 | empty |
| 3 | 212 | 0.62 | 0.82 | 30 | 15V |
| 4 | 128 | 0.60 | 0.85 | 26 | empty |
| 5 | 190 | 0.55 | 0.80 | 23 | empty |
Interfaces
1 interface between chains.
- A–B · 513 Ų buried · 6 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified (phosphorylation).
Compared structures
- 4HGE · JAK2 kinase (JH1 domain) in complex with compound 8 · 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 4HGE · PDBe 4HGE · UniProt O60674
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