› 6b16

X-ray diffraction
2.28Å resolution

P21-activated kinase 1 in complex with a 4-azaindole inhibitor

Released:
DOI: 10.2210/pdb6b16/pdb
PDB entry 6b16 coloured by chain, front view.
PDB entry 6b16 coloured by chain, side view.
PDB entry 6b16 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Synthesis and evaluation of a series of 4-azaindole-containing p21-activated kinase-1 inhibitors.
Lee W, Crawford JJ, Aliagas I, Murray LJ, Tay S, Wang W, Heise CE, Hoeflich KP, La H, Mathieu S, Mintzer R, Ramaswamy S, Rouge L, Rudolph J
Bioorg Med Chem Lett 26 3518-24 (2016)
PMID: 27346791

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: 301 amino acids
Theoretical weight: 33.57 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
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 C7Y 2 x C7Y
Ligand SO4 1 x SO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 21-ID-F
Spacegroup: P21
Unit cell:
a: 62.682Å b: 82.458Å c: 66.036Å
α: 90° β: 106.31° γ: 90°
R-values:
R R work R free
0.204 0.202 0.25
Expression system: Escherichia coli

Quick links

Citations

3 review citations

P21-Activated Kinase 1: Emerging biological functions and potential therapeutic targets in Cancer.
Yao et al. (2020)
2 more

1 mention without citation

Molecular modelling approaches predicted 1,2,3-triazolyl ester of ketorolac (15K) to be a novel allosteric modulator of the oncogenic kinase PAK1.
Shahinozzaman et al. (2021)