MolNFT v1 · #158624 · protein
Crystal structure of tyrosine kinase 2 JH2 (pseudo kinase domain) complexed with compound-11 aka 6-cyclopropaneamido-4-{[2-methoxy-3- (1-methyl-1H-1,2,4-tri azol-3-YL)PHENYL]AMINO}-N-(?H?) methylpyridazine-3-carboxamide
6NZP · Non-receptor tyrosine-protein kinase TYK2: “Crystal structure of tyrosine kinase 2 JH2 (pseudo kinase domain) complexed with compound-11 aka…”. X-ray diffraction, 2 ligands (LB7, CL), 5 pockets (best druggability 0.71). MolNFT v1…
- PDB
- 6NZP
- 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
- LB7, CL
- Pockets
- 5 · best druggability 0.71
Structure
x-ray diffraction · 2 distinct chains · 38% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Non-receptor tyrosine-protein kinase TYK2 (EC 2.7.10.2) | protein | 259 | 39% helix, 20% strand | P29597 |
| B | Non-receptor tyrosine-protein kinase TYK2 (EC 2.7.10.2) | protein | 260 | 38% helix, 21% strand | P29597 |
Ligands and binding sites
- LB7 · 6-[(cyclopropanecarbonyl)amino]-4-{[2-methoxy-3-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]amino}-N-methylpyridazine-3-carboxamide · ligand · 2 copies · chains A, B
- CL · Chloride ion · ion · 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 | 779 | 0.71 | 0.77 | 79 | LB7, CL |
| 2 | 357 | 0.67 | 0.81 | 44 | LB7 |
| 3 | 155 | 0.55 | 0.80 | 32 | empty |
| 4 | 95 | 0.38 | 0.76 | 19 | empty |
| 5 | 77 | 0.32 | 0.74 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 487 Ų buried · 15 hydrogen bonds · protein-protein
Compared structures
- 6NZP · 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 6NZP · PDBe 6NZP · UniProt P29597
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