› 2brh

X-ray diffraction
2.1Å resolution

Structure-based Design of Novel Chk1 Inhibitors: Insights into Hydrogen Bonding and Protein-Ligand Affinity

Released:
DOI: 10.2210/pdb2brh/pdb
PDB entry 2brh coloured by chain, front view.
PDB entry 2brh coloured by chain, side view.
PDB entry 2brh coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Structure-based design of novel Chk1 inhibitors: insights into hydrogen bonding and protein-ligand affinity.
Foloppe N, Fisher LM, Howes R, Kierstan P, Potter A, Robertson AG, Surgenor AE
J Med Chem 48 4332-45 (2005)
PMID: 15974586

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 DFW 1 x DFW
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID29
Spacegroup: P21
Unit cell:
a: 44.986Å b: 65.733Å c: 58.494Å
α: 90° β: 94.46° γ: 90°
R-values:
R R work R free
0.183 0.176 0.257
Expression system: Spodoptera frugiperda

Quick links

Citations

6 review citations

CHARMM: the biomolecular simulation program.
Brooks et al. (2009)
5 more

4 mentions without citation

Identification of gefitinib off-targets using a structure-based systems biology approach; their validation with reverse docking and retrospective data mining.
Verma et al. (2016)
3 more