MolNFT v1 · #134954 · protein
Crystal structure of tyrosine kinase 2 JH2 (pseudo kinase domain) complexed with 6-[(3,5-dimethylphe NYL)AMINO]-8- (methylamino) IMIDAZO[1,2-B]PYRIDAZINE-3-carbo xamide
5TKD · Non-receptor tyrosine-protein kinase TYK2: “Crystal structure of tyrosine kinase 2 JH2 (pseudo kinase domain) complexed with 6-[(3,5-dimethylphe…”. X-ray diffraction, 2 ligands (7GL, SO4), 5 pockets (best druggability 0.71). MolNFT…
- PDB
- 5TKD
- Type
- protein
- Length
- 495 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Non-receptor tyrosine-protein kinase TYK2
- EC
- 2.7.10.2
- UniProt
- P29597
- Ligands
- 7GL, SO4
- Pockets
- 5 · best druggability 0.71
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Non-receptor tyrosine-protein kinase TYK2 (EC 2.7.10.2) | protein | 248 | 41% helix, 21% strand | P29597 |
| B | Non-receptor tyrosine-protein kinase TYK2 (EC 2.7.10.2) | protein | 247 | 41% helix, 21% strand | P29597 |
Ligands and binding sites
- 7GL · 6-[(3,5-dimethylphenyl)amino]-8-(methylamino)imidazo[1, 2-b]pyridazine-3-carboxamide · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 3 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 622 | 0.71 | 0.78 | 64 | 7GL |
| 2 | 368 | 0.69 | 0.82 | 48 | 7GL |
| 3 | 65 | 0.38 | 0.79 | 19 | empty |
| 4 | 51 | 0.32 | 0.77 | 15 | SO4 |
| 5 | 58 | 0.28 | 0.74 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 585 Ų buried · 14 hydrogen bonds · protein-protein
Compared structures
- 5TKD · Crystal structure of tyrosine kinase 2 JH2 (pseudo kinase domain) complexed with… · the same entry in another collection · chain A against A, TM-score 1.00
- P29597 · AlphaFold monomer V2.0 prediction for non-receptor tyrosine-protein kinase TYK2 (P29597) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 P29597
- Elsewhere: RCSB PDB 5TKD · PDBe 5TKD · UniProt P29597
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