MolNFT v1 · #84501 · protein
Inhibitors of JAK2 kinase domain
3ZMM · Tyrosine-protein kinase JAK2: “Inhibitors of JAK2 kinase domain”. X-ray diffraction, 2 ligands (ACE, F9J), 5 pockets (best druggability 0.67). MolNFT v1 #84501 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3ZMM
- Type
- protein
- Length
- 551 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, 2.7.1.112
- UniProt
- O60674
- Ligands
- ACE, F9J
- Pockets
- 5 · best druggability 0.67
Structure
x-ray diffraction · 2 distinct chains · 46% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase JAK2 (EC 2.7.10.2, 2.7.1.112) | protein | 275 | 45% helix, 17% strand | O60674 |
| B | Tyrosine-protein kinase JAK2 (EC 2.7.10.2, 2.7.1.112) | protein | 276 | 46% helix, 17% strand | O60674 |
Ligands and binding sites
- ACE · Acetyl group · ligand · 3 copies · chains A, B
- F9J · 5-fluoro-4-[(1S)-1-(5-fluoropyrimidin-2-yl)ethoxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholino-pyrimidin-2-amine · 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 | 765 | 0.67 | 0.75 | 57 | empty |
| 2 | 208 | 0.60 | 0.81 | 29 | F9J |
| 3 | 322 | 0.59 | 0.77 | 44 | F9J |
| 4 | 151 | 0.57 | 0.82 | 27 | empty |
| 5 | 64 | 0.30 | 0.74 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 335 Ų buried · 7 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified (phosphorylation).
Compared structures
- 3ZMM · 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 3ZMM · PDBe 3ZMM · UniProt O60674
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