› 3f9n

X-ray diffraction
1.9Å resolution

Crystal structure of chk1 kinase in complex with inhibitor 38

Released:
DOI: 10.2210/pdb3f9n/pdb
PDB entry 3f9n coloured by chain, front view.
PDB entry 3f9n coloured by chain, side view.
PDB entry 3f9n coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Development of thioquinazolinones, allosteric Chk1 kinase inhibitors.
Converso A, Hartingh T, Garbaccio RM, Tasber E, Rickert K, Fraley ME, Yan Y, Kreatsoulas C, Stirdivant S, Drakas B, Walsh ES, Hamilton K, Buser CA, Mao X, Abrams MT, Beck SC, Tao W, Lobell R, Sepp-Lorenzino L, Zugay-Murphy J, Sardana V, Munshi SK, Jezequel-Sur SM, Zuck PD, Hartman GD
Bioorg Med Chem Lett 19 1240-4 (2009)
PMID: 19155174

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-127093 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Serine/threonine-protein kinase Chk1 Chain: A
Molecule details ›
Chain: A
Length: 322 amino acids
Theoretical weight: 36.79 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: O14757 (Residues: 2-307; Coverage: 64%)
Gene names: CHEK1, CHK1
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

2 bound ligands:
Ligand 38M 1 x 38M
Ligand SO4 2 x SO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU MICROMAX-007
Spacegroup: P21
Unit cell:
a: 45.06Å b: 65.75Å c: 58.41Å
α: 90° β: 96.24° γ: 90°
R-values:
R R work R free
0.184 0.182 0.216
Expression system: Spodoptera frugiperda

Quick links

Citations

10 review citations

Kinase-targeted cancer therapies: progress, challenges and future directions.
Bhullar et al. (2018)
9 more

6 mentions without citation

Ten things you should know about protein kinases: IUPHAR Review 14.
Fabbro et al. (2015)
5 more