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TitleConformational Adaption May Explain the Slow Dissociation Kinetics of Roniciclib (BAY 1000394), a Type I CDK Inhibitor with Kinetic Selectivity for CDK2 and CDK9.
Journal, issue, pagesAcs Chem. Biol., Vol. 11, Page 1710-1719, Year 2016
Publish dateFeb 25, 2016 (structure data deposition date)
AuthorsAyaz, P. / Andres, D. / Kwiatkowski, D.A. / Kolbe, C.C. / Lienau, P. / Siemeister, G. / Luecking, U. / Stegmann, C.M.
External linksAcs Chem. Biol. / PubMed:27090615
MethodsX-ray diffraction
Resolution1.66 - 2.61 Å
Structure data

PDB-5iev:
Crystal structure of BAY 1000394 (Roniciclib) bound to CDK2
Method: X-RAY DIFFRACTION / Resolution: 2.03 Å

PDB-5iex:
Crystal structure of (R,S)-S-{4-[(5-Bromo-4-{[(2R,3R)-2-hydroxy-1-methylpropyl]oxy}- pyrimidin-2-yl)amino]phenyl}-S-cyclopropylsulfoximide bound to CDK2
Method: X-RAY DIFFRACTION / Resolution: 2.03 Å

PDB-5iey:
Crystal structure of a CDK inhibitor bound to CDK2
Method: X-RAY DIFFRACTION / Resolution: 1.66 Å

PDB-5if1:
Crystal structure apo CDK2/cyclin A
Method: X-RAY DIFFRACTION / Resolution: 2.61 Å

Chemicals

ChemComp-R0N:
Roniciclib

ChemComp-HOH:
WATER

ChemComp-6AF:
(2R,3R)-3-[(5-bromo-2-{[4-(S-cyclopropylsulfonimidoyl)phenyl]amino}pyrimidin-4-yl)oxy]butan-2-ol

ChemComp-6AE:
4-[(4-{[(2R,3R)-3-hydroxybutan-2-yl]amino}pyrimidin-2-yl)amino]benzene-1-sulfonamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / Antineoplastic Agents / Cyclin-Dependent Kinases / Dose-Response Relationship / Drug / Drug Discovery / HeLa Cells / Neoplasms / Protein Kinase Inhibitors / Pyrimidines / Structure-Activity Relationship / Structure-Kinetics Relationship / Sulfoxides / Biophysical Assays / Tumor / Molecular Structure / Humans

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