Crystal structure of the human P21-activated kinase 4 in complex with (S)-N-(5-(3-benzyl-1-methylpiperazine-4-carbonyl)-6,6-dimethyl-1,4,5, 6-TETRAHYDROPYRROLO(3,4-C)PYRAZOL-3-yl)-3-phenoxybenzamide

Structure

x-ray diffraction · 1 distinct chain · 41% helix, 19% strand (DSSP).

Ligands and binding sites

• N53 · N-[6,6-dimethyl-5-[(2S)-4-methyl-2-(phenylmethyl)piperazin-1-yl]carbonyl-2,4-dihydropyrrolo[3,4-c]pyrazol-3-yl]-3-phenoxy-benzamide · ligand · chains A
• GOL · Glycerol · 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

• 4APP · Crystal Structure of the Human p21-Activated Kinase 4 in Complex with… · the same entry in another collection · chain A against A, TM-score 1.00
• O96013 · AlphaFold monomer V2.0 prediction for SERINE/THREONINE-protein kinase pak 4 (O96013) · a predicted model of the same protein · chain A against A, TM-score 0.98

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 O96013
• Elsewhere: RCSB PDB 4APP · PDBe 4APP · UniProt O96013