› 4eqc

X-ray diffraction
2.01Å resolution

Crystal structure of PAK1 kinase domain in complex with FRAX597 inhibitor

Released:
DOI: 10.2210/pdb4eqc/pdb
PDB entry 4eqc coloured by chain, front view.
PDB entry 4eqc coloured by chain, side view.
PDB entry 4eqc coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
FRAX597, a small molecule inhibitor of the p21-activated kinases, inhibits tumorigenesis of neurofibromatosis type 2 (NF2)-associated Schwannomas.
Licciulli S, Maksimoska J, Zhou C, Troutman S, Kota S, Liu Q, Duron S, Campbell D, Chernoff J, Field J, Marmorstein R, Kissil JL
J Biol Chem 288 29105-14 (2013)
PMID: 23960073

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-171568 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Serine/threonine-protein kinase PAK 1 Chain: A
Molecule details ›
Chain: A
Length: 301 amino acids
Theoretical weight: 33.83 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: Q13153 (Residues: 249-545; Coverage: 55%)
Gene name: PAK1
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

2 bound ligands:
Ligand XR1 1 x XR1
Ligand CL 2 x CL
1 modified residue:
Ligand TPO 1 x TPO

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU MICROMAX-007 HF
Spacegroup: C2221
Unit cell:
a: 51.494Å b: 103.026Å c: 122.35Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.198 0.195 0.253
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

19 review citations

PAK signalling during the development and progression of cancer.
Radu et al. (2014)
18 more

13 mentions without citation

Approaches of targeting Rho GTPases in cancer drug discovery.
Lin et al. (2015)
12 more