Research workbench
Crystal structure of tyrosine kinase 2 JH2 (pseudo kinase domain) complexed with COMPOUND_12 aka 4-[(2-METHANESULFONYLPHENYL)AMINO]-N- (H3)METHYL-6-[(pyridin-2- YL)AMINO]PYRIDAZINE-3-carboxamide
Analyse Crystal structure of tyrosine kinase 2 JH2 (pseudo kinase domain) complexed… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6NZR
- Type
- protein
- Length
- 519 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
- LAJ, SO4
- Pockets
- 6 · best druggability 0.73
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 | 260 | 40% helix, 20% strand | P29597 |
| B | Non-receptor tyrosine-protein kinase TYK2 (EC 2.7.10.2) | protein | 259 | 41% helix, 20% strand | P29597 |
Ligands and binding sites
- LAJ · N-methyl-4-{[2-(methylsulfonyl)phenyl]amino}-6-[(pyridin-2-yl)amino]pyridazine-3-carboxamide · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 809 | 0.73 | 0.78 | 76 | LAJ, SO4 |
| 2 | 390 | 0.70 | 0.82 | 44 | LAJ |
| 3 | 99 | 0.46 | 0.79 | 19 | empty |
| 4 | 61 | 0.39 | 0.79 | 18 | empty |
| 5 | 89 | 0.37 | 0.75 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 496 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 6NZR · 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
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 6NZR · PDBe 6NZR · UniProt P29597
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