MolNFT v1 · #89954 · protein
JAK2 kinase (JH1 domain) in complex with compound 30
4E4M · Tyrosine-protein kinase JAK2: “JAK2 kinase (JH1 domain) in complex with compound 30”. X-ray diffraction, 1 ligand (0NH), 20 pockets (best druggability 0.72). MolNFT v1 #89954 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 4E4M
- Type
- protein
- Length
- 1,192 residues
- Chains
- 4
- 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
- 0NH
- Pockets
- 20 · best druggability 0.72
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, D, E | Tyrosine-protein kinase JAK2 (EC 2.7.10.2) | protein | 298 | 44% helix, 20% strand | O60674 |
Ligands and binding sites
- 0NH · 1-[4-methyl-1-(methylsulfonyl)piperidin-4-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine · ligand · 4 copies · chains A, B, D, E
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 215 | 0.72 | 0.87 | 27 | 0NH |
| 2 | 315 | 0.71 | 0.84 | 41 | 0NH |
| 3 | 350 | 0.70 | 0.83 | 49 | 0NH |
| 4 | 205 | 0.69 | 0.86 | 26 | 0NH |
| 5 | 305 | 0.64 | 0.80 | 30 | empty |
Interfaces
5 interfaces between chains.
- A–E · 1150 Ų buried · 26 hydrogen bonds · protein-protein
- A–B · 569 Ų buried · 4 hydrogen bonds · protein-protein
- A–D · 531 Ų buried · 12 hydrogen bonds · protein-protein
- D–E · 477 Ų buried · 8 hydrogen bonds · protein-protein
- B–D · 340 Ų buried · 6 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 8 modified (phosphorylation).
Compared structures
- 4E4M · JAK2 kinase (JH1 domain) in complex with compound 30 · 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 4E4M · PDBe 4E4M · UniProt O60674
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