› 4hyi

X-ray diffraction
1.4Å resolution

X-RAY Crystal structure of compound 40 bound to human chk1 kinase domain

Released:
DOI: 10.2210/pdb4hyi/pdb
PDB entry 4hyi coloured by chain, front view.
PDB entry 4hyi coloured by chain, side view.
PDB entry 4hyi coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Structure-based design and optimization of 2-aminothiazole-4-carboxamide as a new class of CHK1 inhibitors.
Huang X, Cheng CC, Fischmann TO, Duca JS, Richards M, Tadikonda PK, Reddy PA, Zhao L, Siddiqui MA, Parry D, Davis N, Seghezzi W, Wiswell D, Shipps GW
Bioorg Med Chem Lett 23 2590-4 (2013)
PMID: 23535330

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: 289 amino acids
Theoretical weight: 33.04 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: O14757 (Residues: 1-289; Coverage: 61%)
Gene names: CHEK1, CHK1
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

2 bound ligands:
Ligand GOL 3 x GOL
Ligand 1AO 1 x 1AO
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 17-BM
Spacegroup: P21
Unit cell:
a: 44.91Å b: 65.94Å c: 57.91Å
α: 90° β: 94.14° γ: 90°
R-values:
R R work R free
0.183 0.182 0.202
Expression system: Spodoptera frugiperda

Quick links

Citations

2 review citations

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

1 mention without citation

DockBench: An Integrated Informatic Platform Bridging the Gap between the Robust Validation of Docking Protocols and Virtual Screening Simulations.
Cuzzolin et al. (2015)