› 4kao

X-ray diffraction
2.39Å resolution

FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH 1-(5-tert-Butyl-2-p-tolyl-2H-pyrazol-3-yl)-3-(4-pyridin-3- yl-phenyl)-urea

Released:
DOI: 10.2210/pdb4kao/pdb
PDB entry 4kao coloured by chain, front view.
PDB entry 4kao coloured by chain, side view.
PDB entry 4kao 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 Chains: A, B
Molecule details ›
Chains: A, B
Length: 282 amino acids
Theoretical weight: 32.3 KDa
Source organism: Homo sapiens
Expression system: Trichoplusia ni
UniProt:
  • Canonical: Q05397 (Residues: 410-689; Coverage: 27%)
Gene names: FAK, FAK1, PTK2
Sequence domains: Protein tyrosine and serine/threonine kinase
Structure domains:

Ligands and Environments

2 bound ligands:
Ligand KAO 2 x KAO
Ligand SO4 1 x SO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X06DA
Spacegroup: P1
Unit cell:
a: 46.43Å b: 52.29Å c: 65.2Å
α: 96.51° β: 103.12° γ: 89.44°
R-values:
R R work R free
0.183 0.181 0.216
Expression system: Trichoplusia ni

Quick links

Citations

5 review citations

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