› 4app

X-ray diffraction
2.2Å resolution

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

Released:
DOI: 10.2210/pdb4app/pdb
PDB entry 4app coloured by chain, front view.
PDB entry 4app coloured by chain, side view.
PDB entry 4app coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of pyrroloaminopyrazoles as novel PAK inhibitors.
Guo C, McAlpine I, Zhang J, Knighton DD, Kephart S, Johnson MC, Li H, Bouzida D, Yang A, Dong L, Marakovits J, Tikhe J, Richardson P, Guo LC, Kania R, Edwards MP, Kraynov E, Christensen J, Piraino J, Lee J, Dagostino E, Del-Carmen C, Deng YL, Smeal T, Murray BW
J Med Chem 55 4728-39 (2012)
PMID: 22554206

Function and Biology Details

Reaction catalysed: 
ATP + a protein = ADP + a phosphoprotein
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-132116 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Serine/threonine-protein kinase PAK 4 Chain: A
Molecule details ›
Chain: A
Length: 296 amino acids
Theoretical weight: 33.42 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: O96013 (Residues: 300-591; Coverage: 49%)
Gene names: KIAA1142, PAK4
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

2 bound ligands:
Ligand N53 1 x N53
Ligand GOL 1 x GOL
1 modified residue:
Ligand SEP 1 x SEP

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RU200
Spacegroup: P212121
Unit cell:
a: 51.424Å b: 64.995Å c: 85.829Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.188 0.188 0.229
Expression system: Escherichia coli

Quick links

Citations

2 review citations

Molecular pathways: targeting RAC-p21-activated serine-threonine kinase signaling in RAS-driven cancers.
Baker et al. (2014)
1 more

5 mentions without citation

Recent advances on development of p21-activated kinase 4 inhibitors as anti-tumor agents.
Li et al. (2022)
4 more