› 2cgv

X-ray diffraction
2.6Å resolution

Identification of chemically diverse Chk1 inhibitors by receptor- based virtual screening

Released:
DOI: 10.2210/pdb2cgv/pdb
PDB entry 2cgv coloured by chain, front view.
PDB entry 2cgv coloured by chain, side view.
PDB entry 2cgv coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Identification of chemically diverse Chk1 inhibitors by receptor-based virtual screening.
Foloppe N, Fisher LM, Howes R, Potter A, Robertson AG, Surgenor AE
Bioorg Med Chem 14 4792-802 (2006)
PMID: 16574416

Function and Biology Details

Reaction catalysed: 
ATP + a protein = ADP + a phosphoprotein
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:
Structure domain:

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: 297 amino acids
Theoretical weight: 34.15 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: O14757 (Residues: 1-293; Coverage: 62%)
Gene names: CHEK1, CHK1
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand 3B3 1 x 3B3
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 19-ID
Spacegroup: P21
Unit cell:
a: 44.945Å b: 65.681Å c: 54.867Å
α: 90° β: 102.65° γ: 90°
R-values:
R R work R free
0.183 0.179 0.256
Expression system: Spodoptera frugiperda

Quick links

Citations

16 review citations

Docking Screens for Novel Ligands Conferring New Biology.
Irwin et al. (2016)
15 more

1 mention without citation

Discovery of novel checkpoint kinase 1 inhibitors by virtual screening based on multiple crystal structures.
Li et al. (2011)