MolNFT v1 · #53947 · protein
Inhibitors of JAK2 kinase domain
2XA4 · Tyrosine-protein kinase JAK2: “Inhibitors of JAK2 kinase domain”. X-ray diffraction, 1 ligand (AZ5), 5 pockets (best druggability 0.72). MolNFT v1 #53947 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 2XA4
- Type
- protein
- Length
- 555 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, 2.7.10.2
- UniProt
- O60674
- Ligands
- AZ5
- Pockets
- 5 · best druggability 0.72
Structure
x-ray diffraction · 2 distinct chains · 45% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase JAK2 (EC 2.7.1.112, 2.7.10.2) | protein | 278 | 46% helix, 19% strand | O60674 |
| B | Tyrosine-protein kinase JAK2 (EC 2.7.1.112, 2.7.10.2) | protein | 277 | 45% helix, 18% strand | O60674 |
Ligands and binding sites
- AZ5 · 5-chloro-N2-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-N4-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine · 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 | 923 | 0.72 | 0.76 | 63 | empty |
| 2 | 225 | 0.63 | 0.82 | 25 | AZ5 |
| 3 | 333 | 0.62 | 0.78 | 41 | AZ5 |
| 4 | 180 | 0.58 | 0.81 | 34 | empty |
| 5 | 69 | 0.31 | 0.74 | 22 | empty |
Interfaces
1 interface between chains.
- A–B · 399 Ų buried · 8 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified (phosphorylation).
Compared structures
- 2XA4 · Inhibitors of Jak2 Kinase domain · 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 2XA4 · PDBe 2XA4 · UniProt O60674
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