MolNFT v1 · #68988 · protein
A novel chemotype of kinase inhibitors
3KCK · Tyrosine-protein kinase JAK2: “A novel chemotype of kinase inhibitors”. X-ray diffraction, 1 ligand (3KC), 1 pocket (best druggability 0.72). MolNFT v1 #68988 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3KCK
- Type
- protein
- Length
- 287 residues
- Chains
- 1
- 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
- 3KC
- Pockets
- 1 · best druggability 0.72
Structure
x-ray diffraction · 1 distinct chain · 46% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase JAK2 (EC 2.7.10.2) | protein | 287 | 46% helix, 19% strand | O60674 |
Ligands and binding sites
- 3KC · 3-chloro-4-(4H-3,4,7-triazadibenzo[cd,f]azulen-6-yl)phenol · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 625 | 0.72 | 0.79 | 61 | 3KC |
Modifications
Observed in the structure: 2 modified (phosphorylation).
Compared structures
- 3KCK · A Novel Chemotype of Kinase Inhibitors · 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 3KCK · PDBe 3KCK · UniProt O60674
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