2YIT: Structural Analysis Of Checkpoint Kinase 2 In Complex With Pv1162, A Novel Inhibitor

The serine/threonine checkpoint kinase 2 (Chk2) is an attractive molecular target for the development of small molecule inhibitors to treat cancer. Here, we report the rational design of Chk2 inhibitors that target the gatekeeper-dependent hydrophobic pocket located behind the adenine-binding region of the ATP-binding site. These compounds exhibit IC(50) values in the low nanomolar range and are highly selective for Chk2 over Chk1. X-ray crystallography was used to determine the structures of the inhibitors in complex with the catalytic kinase domain of Chk2 to verify their modes of binding.
PDB ID: 2YITDownload
MMDB ID: 93425
PDB Deposition Date: 2011/5/16
Updated in MMDB: 2011/10
Experimental Method:
x-ray diffraction
Resolution: 2.2  Å
Source Organism:
Similar Structures:
Biological Unit for 2YIT: dimeric; determined by author and by software (PISA)
Molecular Components in 2YIT
Label Count Molecule
Proteins (2 molecules)
Serine/threonine-protein Kinase Chk2(Gene symbol: CHEK2)
Molecule annotation
Chemicals (4 molecules)
* Click molecule labels to explore molecular sequence information.

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