› 5xvg

X-ray diffraction
2.1Å resolution

Crystal Structure of PAK4 in complex with inhibitor CZH226

Released:
DOI: 10.2210/pdb5xvg/pdb
PDB entry 5xvg coloured by chain, front view.
PDB entry 5xvg coloured by chain, side view.
PDB entry 5xvg coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Structure-Based Design of 6-Chloro-4-aminoquinazoline-2-carboxamide Derivatives as Potent and Selective p21-Activated Kinase 4 (PAK4) Inhibitors.
Hao C, Zhao F, Song H, Guo J, Li X, Jiang X, Huan R, Song S, Zhang Q, Wang R, Wang K, Pang Y, Liu T, Lu T, Huang W, Wang J, Lin B, He Z, Li H, Li F, Zhao D, Cheng M
J Med Chem 61 265-285 (2018)
PMID: 29190083

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: 293 amino acids
Theoretical weight: 33.1 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: O96013 (Residues: 300-591; Coverage: 49%)
Gene names: KIAA1142, PAK4
Sequence domains: Protein kinase domain

Ligands and Environments

3 bound ligands:
Ligand 8FX 1 x 8FX
Ligand EOH 5 x EOH
Ligand EDO 3 x EDO
1 modified residue:
Ligand SEP 1 x SEP

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRF BEAMLINE BL17U1
Spacegroup: P212121
Unit cell:
a: 42.169Å b: 64.914Å c: 99.279Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.184 0.182 0.235
Expression system: Escherichia coli BL21(DE3)

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Citations

3 review citations

Put a ring on it: application of small aliphatic rings in medicinal chemistry.
Bauer et al. (2021)
2 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