Crystal structure of PDK1 in complex with a pyrazoloquinazoline inhibitor

Structure

x-ray diffraction · 1 distinct chain · 41% helix, 18% strand (DSSP).

Ligands and binding sites

• MH4 · 1-methyl-8-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-N-[(2-methylpyridin-4-yl)methyl]-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide · ligand · chains A
• SO4 · Sulfate ion · ion · 3 copies · chains A
• GOL · Glycerol · additive · 4 copies · 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

• 2XCK · Crystal structure of PDK1 in complex with a pyrazoloquinazoline inhibitor · the same entry in another collection · chain A against A, TM-score 1.00
• O15530 · AlphaFold monomer V2.0 prediction for 3-phosphoinositide-dependent protein kinase 1… · a predicted model of the same protein · chain A against A, TM-score 0.99

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 O15530
• Elsewhere: RCSB PDB 2XCK · PDBe 2XCK · UniProt O15530