MolNFT v1 · #158614 · protein
Crystal structure of tyrosine kinase 2 JH2 (pseudo kinase domain) complexed with COMPOUND_5 aka 4-[(2-carbamoylphen YL)AMINO]-6-[(5- fluoropyridin-2-YL)AMINO]-N-methylpyridine -3-carboxamide
6NZF · Non-receptor tyrosine-protein kinase TYK2: “Crystal structure of tyrosine kinase 2 JH2 (pseudo kinase domain) complexed with COMPOUND_5 aka…”. X-ray diffraction, 2 ligands (L91, SO4), 5 pockets (best druggability 0.70). MolNFT v1…
- PDB
- 6NZF
- Type
- protein
- Length
- 495 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
- L91, SO4
- Pockets
- 5 · best druggability 0.70
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Non-receptor tyrosine-protein kinase TYK2 (EC 2.7.10.2) | protein | 247 | 40% helix, 19% strand | P29597 |
| B | Non-receptor tyrosine-protein kinase TYK2 (EC 2.7.10.2) | protein | 248 | 41% helix, 21% strand | P29597 |
Ligands and binding sites
- L91 · 6-[(5-fluoropyridin-2-yl)amino]-N-methyl-4-{[2-(methylsulfonyl)phenyl]amino}pyridine-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
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 | 569 | 0.70 | 0.79 | 66 | L91 |
| 2 | 355 | 0.67 | 0.81 | 45 | L91 |
| 3 | 89 | 0.45 | 0.80 | 20 | empty |
| 4 | 73 | 0.32 | 0.74 | 13 | empty |
| 5 | 54 | 0.27 | 0.73 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 547 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 6NZF · 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 6NZF · PDBe 6NZF · UniProt P29597
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