Crystal structure of N1-[3-[[5-bromo-2-[[3-[(1-pyrrolidinylcarbonyl) AMINO]PHENYL]AMINO]-4-PYRIMIDINYL]AMINO]PROPYL]-2,2- dimethylpropanediamide complexed with human PDK1

Structure

x-ray diffraction · 1 distinct chain · 41% helix, 17% strand (DSSP).

Ligands and binding sites

• LI8 · N-(3-{[5-bromo-2-({3-[(pyrrolidin-1-ylcarbonyl)amino]phenyl}amino)pyrimidin-4-yl]amino}propyl)-2,2-dimethylmalonamide · ligand · chains A
• SO4 · Sulfate ion · ion · chains A
• CL · Chloride ion · ion · chains A
• GOL · Glycerol · additive · 3 copies · 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.

Modifications

Observed in the structure: 1 modified (phosphorylation).

Compared structures

• 1Z5M · Crystal Structure Of N1-[3-[[5-bromo-2-[[3-[(1-pyrrolidinylcarbonyl)amino]phenyl]amino]-4… · 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 1Z5M · PDBe 1Z5M · UniProt O15530