› 4q9s

X-ray diffraction
2.07Å resolution

Crystal Structure of human Focal Adhesion Kinase (Fak) bound to Compound1 (3,5-DIHYDRO[1,2,4]TRIAZINO[3,4-C][1,4]BENZOXAZIN-2(1H)-ONE)

Released:
DOI: 10.2210/pdb4q9s/pdb
PDB entry 4q9s coloured by chain, front view.
PDB entry 4q9s coloured by chain, side view.
PDB entry 4q9s coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of selective and orally bioavailable protein kinase Cθ (PKCθ) inhibitors from a fragment hit.
George DM, Breinlinger EC, Friedman M, Zhang Y, Wang J, Argiriadi M, Bansal-Pakala P, Barth M, Duignan DB, Honore P, Lang Q, Mittelstadt S, Potin D, Rundell L, Edmunds JJ
J Med Chem 58 222-36 (2015)
PMID: 25000588

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: 281 amino acids
Theoretical weight: 32.12 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: Q05397 (Residues: 411-686; Coverage: 26%)
Gene names: FAK, FAK1, PTK2
Sequence domains: Protein tyrosine and serine/threonine kinase
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand 30G 1 x 30G
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 17-ID
Spacegroup: P21
Unit cell:
a: 45.84Å b: 47.2Å c: 63.16Å
α: 90° β: 99.32° γ: 90°
R-values:
R R work R free
0.216 0.176 0.216
Expression system: Spodoptera frugiperda

Quick links

Citations

3 review citations

Applications of Palladium-Catalyzed C-N Cross-Coupling Reactions.
Ruiz-Castillo et al. (2016)
2 more

3 mentions without citation

Extensive Reliability Evaluation of Docking-Based Target-Fishing Strategies.
Lapillo et al. (2019)
2 more