MolNFT v1 · #31818 · protein
The structural basis of janus kinase 2 inhibition by a potent and specific pan-janus kinase inhibitor
2B7A · Tyrosine-protein kinase JAK2: “The structural basis of janus kinase 2 inhibition by a potent and specific pan-janus kinase inhibitor”. X-ray diffraction, 1 ligand (IZA), 5 pockets (best druggability 0.74). MolNFT v1 #31818 on…
- PDB
- 2B7A
- Type
- protein
- Length
- 575 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tyrosine-protein kinase JAK2
- EC
- 2.7.1.112
- UniProt
- O60674
- Ligands
- IZA
- Pockets
- 5 · best druggability 0.74
Structure
x-ray diffraction · 2 distinct chains · 43% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase JAK2 (EC 2.7.1.112) | protein | 286 | 43% helix, 19% strand | O60674 |
| B | Tyrosine-protein kinase JAK2 (EC 2.7.1.112) | protein | 289 | 43% helix, 19% strand | O60674 |
Ligands and binding sites
- IZA · 2-tert-butyl-9-fluoro-3,6-dihydro-7H-benz[h]-imidaz[4,5-f]isoquinoline-7-one · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 597 | 0.74 | 0.81 | 69 | IZA |
| 2 | 671 | 0.70 | 0.78 | 63 | empty |
| 3 | 237 | 0.60 | 0.80 | 36 | IZA |
| 4 | 94 | 0.58 | 0.87 | 24 | empty |
| 5 | 51 | 0.29 | 0.75 | 9 | empty |
Interfaces
1 interface between chains.
- A–B · 574 Ų buried · 12 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified (phosphorylation).
Compared structures
- 2B7A · The structural basis of Janus Kinase 2 inhibition by a potent and specific pan-Janus… · 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 2B7A · PDBe 2B7A · UniProt O60674
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