› 4kab

X-ray diffraction
2.71Å resolution

FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH 3-Methyl-1,4-dihydro-pyrazolo[4,5-c]pyrazole

Released:
DOI: 10.2210/pdb4kab/pdb
PDB entry 4kab coloured by chain, front view.
PDB entry 4kab coloured by chain, side view.
PDB entry 4kab 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: 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 4KA 2 x 4KA
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X06DA
Spacegroup: P212121
Unit cell:
a: 45.96Å b: 88.59Å c: 136.89Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.173 0.171 0.219
Expression system: Trichoplusia ni

Quick links

Citations

5 review citations

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

2 mentions without citation

Structural protein-ligand interaction fingerprints (SPLIF) for structure-based virtual screening: method and benchmark study.
Da et al. (2014)
1 more