MolNFT v1 · #105895 · protein
Crystal structure of JAK3 kinase domain in complex with a pyrrolopyridazine carboxamide inhibitor
4RIO · Tyrosine-protein kinase JAK3: “Crystal structure of JAK3 kinase domain in complex with a pyrrolopyridazine carboxamide inhibitor”. X-ray diffraction, 1 ligand (3QX), 1 pocket (best druggability 0.69). MolNFT v1 #105895 on GenesisL1…
- PDB
- 4RIO
- Type
- protein
- Length
- 285 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tyrosine-protein kinase JAK3
- EC
- 2.7.10.2
- UniProt
- P52333
- Ligands
- 3QX
- Pockets
- 1 · best druggability 0.69
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase JAK3 (EC 2.7.10.2) | protein | 285 | 41% helix, 20% strand | P52333 |
Ligands and binding sites
- 3QX · 4-{[(1R,2S)-2-fluoro-2-methylcyclopentyl]amino}pyrrolo[1,2-b]pyridazine-3-carboxamide · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 435 | 0.69 | 0.80 | 56 | 3QX |
Compared structures
- 4RIO · Crystal structure of JAK3 kinase domain in complex with a pyrrolopyridazine carboxamide… · the same entry in another collection · chain A against A, TM-score 1.00
- P52333 · AlphaFold monomer V2.0 prediction for tyrosine-protein kinase JAK3 (P52333) · 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 P52333
- Elsewhere: RCSB PDB 4RIO · PDBe 4RIO · UniProt P52333
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