Research workbench
Inhibitors of JAK2 kinase domain
Analyse Inhibitors of JAK2 kinase domain in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4C61
- Type
- protein
- Length
- 550 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
- LMM
- Pockets
- 4 · best druggability 0.72
Structure
x-ray diffraction · 2 distinct chains · 46% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase JAK2 (EC 2.7.1.112) | protein | 274 | 47% helix, 18% strand | O60674 |
| B | Tyrosine-protein kinase JAK2 (EC 2.7.1.112) | protein | 276 | 45% helix, 18% strand | O60674 |
Ligands and binding sites
- LMM · N2-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-7-methyl-N4-(1-methylimidazol-4-yl)thieno[3,2-d]pyrimidine-2,4-diamine · ligand · 2 copies · chains A, B
- ACT · Acetate ion · additive · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 907 | 0.72 | 0.77 | 61 | empty |
| 2 | 389 | 0.65 | 0.79 | 49 | LMM |
| 3 | 294 | 0.59 | 0.78 | 41 | LMM |
| 4 | 50 | 0.28 | 0.74 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 328 Ų buried · 6 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified (phosphorylation).
Compared structures
- 4C61 · 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 4C61 · PDBe 4C61 · UniProt O60674
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