› 5iev

X-ray diffraction
2.03Å resolution

Crystal structure of BAY 1000394 (Roniciclib) bound to CDK2

Released:
DOI: 10.2210/pdb5iev/pdb
PDB entry 5iev coloured by chain, front view.
PDB entry 5iev coloured by chain, side view.
PDB entry 5iev coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Conformational Adaption May Explain the Slow Dissociation Kinetics of Roniciclib (BAY 1000394), a Type I CDK Inhibitor with Kinetic Selectivity for CDK2 and CDK9.
Ayaz P, Andres D, Kwiatkowski DA, Kolbe CC, Lienau P, Siemeister G, Lücking U, Stegmann CM
ACS Chem Biol 11 1710-9 (2016)
PMID: 27090615

Function and Biology Details

Reaction catalysed: 
ATP + a protein = ADP + a phosphoprotein
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-150313 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Cyclin-dependent kinase 2 Chain: A
Molecule details ›
Chain: A
Length: 298 amino acids
Theoretical weight: 33.98 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: P24941 (Residues: 1-298; Coverage: 100%)
Gene names: CDK2, CDKN2
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand R0N 1 x R0N
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: BESSY BEAMLINE 14.1
Spacegroup: P212121
Unit cell:
a: 53.776Å b: 71.814Å c: 72.901Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.198 0.195 0.262
Expression system: Spodoptera frugiperda

Quick links

Citations

2 review citations

Kinetics for Drug Discovery: an industry-driven effort to target drug residence time.
Schuetz et al. (2017)
1 more

5 mentions without citation

Structure-based discovery of cyclin-dependent protein kinase inhibitors.
Martin et al. (2017)
4 more