Crystal structure of pyrazolo pyrimidine derivative bound to the kinase domain of human lck, (auto-phosphorylated on TYR394)

Structure

x-ray diffraction · 1 distinct chain · 39% helix, 20% strand (DSSP).

Ligands and binding sites

• KSE · 7-[(2-amino-2-methylpropyl)amino]-2-[(3,5-dimethoxyphenyl)amino]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide · ligand · chains A
• SO4 · Sulfate ion · ion · 2 copies · chains A
• DMS · Dimethyl sulfoxide · additive · chains A
• MPD · (4S)-2-methyl-2,4-pentanediol · additive · 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.

Modifications

Observed in the structure: 1 modified (phosphorylation).

Compared structures

• 3AC2 · Crystal structure of pyrazolo pyrimidine derivative bound to the kinase domain of human… · the same entry in another collection · chain A against A, TM-score 1.00
• P06239 · AlphaFold monomer V2.0 prediction for tyrosine-protein kinase lck (P06239) · a predicted model of the same protein · chain A against A, TM-score 0.88

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 P06239
• Elsewhere: RCSB PDB 3AC2 · PDBe 3AC2 · UniProt P06239