MolNFT v1 · #138169 · protein
Identification of an imidazopyridine scaffold to generate potent and selective TYK2 inhibitors that demonstrate activity in an in vivo psoriasis model
5WAL · Non-receptor tyrosine-protein kinase TYK2: “Identification of an imidazopyridine scaffold to generate potent and selective TYK2 inhibitors that…”. X-ray diffraction, 1 ligand (9ZS), 2 pockets (best druggability 0.66). MolNFT v1…
- PDB
- 5WAL
- Type
- protein
- Length
- 286 residues
- Chains
- 1
- 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
- 9ZS
- Pockets
- 2 · best druggability 0.66
Structure
x-ray diffraction · 1 distinct chain · 42% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Non-receptor tyrosine-protein kinase TYK2 (EC 2.7.10.2) | protein | 286 | 42% helix, 21% strand | P29597 |
Ligands and binding sites
- 9ZS · N-[2-(2,6-dichlorophenyl)-1H-imidazo[4,5-c]pyridin-4-yl]cyclopropanecarboxamide · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 334 | 0.66 | 0.81 | 44 | 9ZS |
| 2 | 90 | 0.45 | 0.80 | 21 | empty |
Compared structures
- 5WAL · Identification of an imidazopyridine scaffold to generate potent and selective TYK2… · the same entry in another collection · chain A against A, TM-score 1.00
- P29597 · AlphaFold monomer V2.0 prediction for non-receptor tyrosine-protein kinase TYK2 (P29597) · a predicted model of the same protein · chain A against A, TM-score 0.96
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 5WAL · PDBe 5WAL · UniProt P29597
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