Research workbench
Crystal structure of tyrosine kinase 2 JH2 (pseudo kinase domain) complexed with compound-12 AKA:6-[(CYCLOPROPANECARBONYL)AMINO]-4-({3- [6-(DIMETHYLCARBAMOYL)PYRIDAZIN-3-yl]-2-METHOXYPHENYL}AMINO)-N- methylpyridazine-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
- 7K7Q
- Type
- protein
- Length
- 507 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
- VZG
- Pockets
- 5 · best druggability 0.71
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 | 256 | 41% helix, 20% strand | P29597 |
| B | Non-receptor tyrosine-protein kinase TYK2 (EC 2.7.10.2) | protein | 251 | 41% helix, 21% strand | P29597 |
Ligands and binding sites
- VZG · 6-[(cyclopropanecarbonyl)amino]-4-({3-[6-(dimethylcarbamoyl)pyridazin-3-yl]-2-methoxyphenyl}amino)-N-methylpyridazine-3-carboxamide · 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 622 | 0.71 | 0.78 | 78 | VZG |
| 2 | 363 | 0.67 | 0.81 | 47 | VZG |
| 3 | 78 | 0.43 | 0.80 | 19 | empty |
| 4 | 61 | 0.29 | 0.74 | 12 | empty |
| 5 | 53 | 0.27 | 0.74 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 554 Ų buried · 13 hydrogen bonds · protein-protein
Compared structures
- 7K7Q · 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 7K7Q · PDBe 7K7Q · UniProt P29597
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