› 4k9y

X-ray diffraction
2Å resolution

FOCAL ADHESION KINASE Catalytic domain in complex with 1-[4-(6-Amino-purin-9-yl)-phenyl]-3-(5-tert-butyl-2-p-tolyl-2H-pyrazol-3-yl)-urea

Released:
DOI: 10.2210/pdb4k9y/pdb
PDB entry 4k9y coloured by chain, front view.
PDB entry 4k9y coloured by chain, side view.
PDB entry 4k9y coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Fragment-based discovery of focal adhesion kinase inhibitors.
Grädler U, Bomke J, Musil D, Dresing V, Lehmann M, Hölzemann G, Greiner H, Esdar C, Krier M, Heinrich T
Bioorg Med Chem Lett 23 5401-9 (2013)
PMID: 23973211

Function and Biology Details

Reaction catalysed: 
ATP + a [protein]-L-tyrosine = ADP + a [protein]-L-tyrosine phosphate
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-170202 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Focal adhesion kinase 1 Chain: A
Molecule details ›
Chain: A
Length: 279 amino acids
Theoretical weight: 31.96 KDa
Source organism: Homo sapiens
Expression system: Trichoplusia ni
UniProt:
  • Canonical: Q05397 (Residues: 410-686; Coverage: 26%)
Gene names: FAK, FAK1, PTK2
Sequence domains: Protein tyrosine and serine/threonine kinase
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand K9Y 1 x K9Y
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X06DA
Spacegroup: C2
Unit cell:
a: 134.79Å b: 61.77Å c: 61.9Å
α: 90° β: 100.5° γ: 90°
R-values:
R R work R free
0.165 0.163 0.189
Expression system: Trichoplusia ni

Quick links

Citations

5 review citations

Developments in SPR Fragment Screening.
Chavanieu et al. (2016)
4 more

1 mention without citation

Molecular Docking, Molecular Dynamics Simulations, and Free Energy Calculation Insights into the Binding Mechanism between VS-4718 and Focal Adhesion Kinase.
Shi et al. (2022)