MolNFT v1 · #158395 · protein
Crystal structure of tyrosine kinase 2 JH2 (pseudo kinase domain) complexed with compound-6C aka 6-((1-(4-cyanopheny L)-2-oxo-1,2- dihydro-3-PYRIDINYL)AMINO)-N-cyclopropyl-8-(M ETHYLAMINO)IMIDAZO[1,2- B]PYRIDAZINE-3-carboxamide
6NSL · Non-receptor tyrosine-protein kinase TYK2: “Crystal structure of tyrosine kinase 2 JH2 (pseudo kinase domain) complexed with compound-6C aka…”. X-ray diffraction, 2 ligands (KZJ, SO4), 4 pockets (best druggability 0.69). MolNFT v1…
- PDB
- 6NSL
- Type
- protein
- Length
- 499 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
- KZJ, SO4
- Pockets
- 4 · best druggability 0.69
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Non-receptor tyrosine-protein kinase TYK2 (EC 2.7.10.2) | protein | 251 | 41% helix, 19% strand | P29597 |
| B | Non-receptor tyrosine-protein kinase TYK2 (EC 2.7.10.2) | protein | 248 | 42% helix, 21% strand | P29597 |
Ligands and binding sites
- KZJ · 6-{[1-(4-cyanophenyl)-2-oxo-1,2-dihydropyridin-3-yl]amino}-N-cyclopropyl-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
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 373 | 0.69 | 0.82 | 49 | KZJ |
| 2 | 505 | 0.68 | 0.78 | 58 | KZJ |
| 3 | 75 | 0.44 | 0.81 | 18 | empty |
| 4 | 52 | 0.26 | 0.73 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 459 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 6NSL · 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 6NSL · PDBe 6NSL · UniProt P29597
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