› 2c3l

X-ray diffraction
2.35Å resolution

Identification of a buried pocket for potent and selective inhibition of Chk1: prediction and verification

Released:
DOI: 10.2210/pdb2c3l/pdb
PDB entry 2c3l coloured by chain, front view.
PDB entry 2c3l coloured by chain, side view.
PDB entry 2c3l coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Identification of a buried pocket for potent and selective inhibition of Chk1: prediction and verification.
Foloppe N, Fisher LM, Francis G, Howes R, Kierstan P, Potter A
Bioorg Med Chem 14 1792-804 (2006)
PMID: 16289938

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

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

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RUH3R
Spacegroup: P21
Unit cell:
a: 44.98Å b: 65.862Å c: 58.086Å
α: 90° β: 94.63° γ: 90°
R-values:
R R work R free
0.189 0.185 0.279
Expression system: Spodoptera frugiperda

Quick links

Citations

3 review citations

Aromatic rings in chemical and biological recognition: energetics and structures.
Salonen et al. (2011)
2 more

6 mentions without citation

A medicinal chemist's guide to molecular interactions.
Bissantz et al. (2010)
5 more