› 5kbq

X-ray diffraction
2.58Å resolution

Pak1 in complex with bis-anilino pyrimidine inhibitor

Released:
DOI: 10.2210/pdb5kbq/pdb
PDB entry 5kbq coloured by chain, front view.
PDB entry 5kbq coloured by chain, side view.
PDB entry 5kbq coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Optimization of Highly Kinase Selective Bis-anilino Pyrimidine PAK1 Inhibitors.
McCoull W, Hennessy EJ, Blades K, Chuaqui C, Dowling JE, Ferguson AD, Goldberg FW, Howe N, Jones CR, Kemmitt PD, Lamont G, Varnes JG, Ward RA, Yang B
ACS Med Chem Lett 7 1118-1123 (2016)
PMID: 27994749

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 Chains: A, B
Molecule details ›
Chains: A, B
Length: 289 amino acids
Theoretical weight: 32.33 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: Q13153 (Residues: 254-542; Coverage: 53%)
Gene name: PAK1
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand IPV 1 x IPV
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I04
Spacegroup: P21
Unit cell:
a: 61.911Å b: 80.94Å c: 66.022Å
α: 90° β: 107.07° γ: 90°
R-values:
R R work R free
0.178 0.175 0.23
Expression system: Escherichia coli

Quick links

Citations

6 review citations

Paving the Rho in cancer metastasis: Rho GTPases and beyond.
Jansen et al. (2018)
5 more

1 mention without citation

Optimization of Highly Kinase Selective Bis-anilino Pyrimidine PAK1 Inhibitors.
McCoull et al. (2016)