1PXI: Human Cyclin Dependent Kinase 2 Complexed With The Inhibitor 4-(2,5-dichloro-thiophen-3-yl)-pyrimidin-2- Ylamine

Citation:
Abstract
A family of 4-heteroaryl-2-amino-pyrimidine CDK2 inhibitor lead compounds was discovered with the new database-mining program LIDAEUS through in silico screening. Four compounds with IC(50) values ranging from 17 to 0.9 microM were selected for X-ray crystal analysis. Two distinct binding modes are observed, one of which resembles the hydrogen bonding pattern of bound ATP. In the second binding mode, the ligands trigger a conformational change in the activation T loop by inducing movement of Lys(33) and Asp(145) side chains. The family of molecules discovered provides an excellent starting point for the design and synthesis of tight binding inhibitors, which may lead to a new class of antiproliferative drugs.
PDB ID: 1PXIDownload
MMDB ID: 25700
PDB Deposition Date: 2003/7/4
Updated in MMDB: 2007/10
Experimental Method:
x-ray diffraction
Resolution: 1.95  Å
Source Organism:
Similar Structures:
Biological Unit for 1PXI: monomeric; determined by author
Molecular Components in 1PXI
Label Count Molecule
Protein (1 molecule)
1
Cell Division Protein Kinase 2(Gene symbol: CDK2)
Molecule annotation
Chemical (1 molecule)
1
1
* Click molecule labels to explore molecular sequence information.

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