MolNFT v1 · #179508 · protein
Crystal structure of tyrosine kinase 2 JH2 (pseudo kinase domain) complexed with compound-12 AKA:6-[(CYCLOPROPANECARBONYL)AMINO]-4-{[2- methoxy-3-(pyrimidin-2-YL)PHENYL]AMINO}-N-methylpyridazine-3- carboxamide
7K7O · Non-receptor tyrosine-protein kinase TYK2: “Crystal structure of tyrosine kinase 2 JH2 (pseudo kinase domain) complexed with compound-12…”. X-ray diffraction, 1 ligand (VZJ), 5 pockets (best druggability 0.72). MolNFT v1 #179508 on…
- PDB
- 7K7O
- Type
- protein
- Length
- 514 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
- VZJ
- Pockets
- 5 · best druggability 0.72
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Non-receptor tyrosine-protein kinase TYK2 (EC 2.7.10.2) | protein | 257 | 40% helix, 19% strand | P29597 |
| B | Non-receptor tyrosine-protein kinase TYK2 (EC 2.7.10.2) | protein | 257 | 40% helix, 20% strand | P29597 |
Ligands and binding sites
- VZJ · 6-[(cyclopropanecarbonyl)amino]-4-{[2-methoxy-3-(pyrimidin-2-yl)phenyl]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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 781 | 0.72 | 0.78 | 79 | VZJ |
| 2 | 379 | 0.67 | 0.81 | 42 | VZJ |
| 3 | 149 | 0.52 | 0.79 | 31 | empty |
| 4 | 108 | 0.38 | 0.75 | 22 | empty |
| 5 | 58 | 0.28 | 0.74 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 490 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 7K7O · 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 7K7O · PDBe 7K7O · UniProt P29597
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