2G9X: Structure Of Thr 160 Phosphorylated Cdk2CYCLIN A IN COMPLEX WITH THE Inhibitor Nu6271

Citation:
Abstract
beta-Piperidinoethylsulfides are oxidized by m-chloroperbenzoic acid to intermediates containing both N-oxide and sulfone functions. These undergo a Cope-type elimination to a vinylsulfone that can be captured by amines to afford beta-aminoethylsulfones. When a beta-aminoethylsulfone group is linked to the 4-position of a phenyl group attached at N-2 of O6-cyclohexylmethylguanine, the resulting derivatives are inhibitors of the cyclin-dependent kinase CDK2. One of the most potent inhibitors (IC50 = 45 nM) contained a N-3-hydroxypropyl group on the aminoethylsulfonyl substituent. The crystal structure of this inhibitor bound to CDK2/cyclin A was determined and shows an unusual network of hydrogen bonds. The synthetic methodology developed can be utilized in multiple-parallel format and has numerous potential applications in medicinal chemistry.
PDB ID: 2G9XDownload
MMDB ID: 39347
PDB Deposition Date: 2006/3/7
Updated in MMDB: 2007/10
Experimental Method:
x-ray diffraction
Resolution: 2.5  Å
Source Organism:
Bos taurus
Similar Structures:
Biological Unit for 2G9X: dimeric; determined by author and by software (PISA)
Molecular Components in 2G9X
Label Count Molecule
Proteins (2 molecules)
1
Cell Division Protein Kinase 2(Gene symbol: CDK2)
Molecule annotation
1
Cyclin-a2(Gene symbol: CCNA2)
Molecule annotation
Chemical (1 molecule)
1
1
* Click molecule labels to explore molecular sequence information.

Citing MMDB
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