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2qc6
From Proteopedia
| 2qc6, resolution 1.85Å () | |||||||||
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| Ligands: | |||||||||
| Non-Standard Residues: | |||||||||
| Gene: | ACK2 (Zea mays) | ||||||||
| Activity: | Non-specific serine/threonine protein kinase, with EC number 2.7.11.1 | ||||||||
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| Resources: | FirstGlance, OCA, PDBsum, RCSB | ||||||||
| Coordinates: | save as pdb, mmCIF, xml | ||||||||
Contents |
Protein kinase CK2 in complex with DBC
Casein kinase 2 (CK2) is an ubiquitous, essential, and highly pleiotropic protein kinase whose abnormally high constitutive activity is suspected to underlie its pathogenic potential in neoplasia and other diseases. Recently, using different virtual screening approaches, we have identified several novel CK2 inhibitors. In particular, we have discovered that coumarin moiety can be considered an attractive CK2 inhibitor scaffold. In the present work, we have synthetized and tested a small library of coumarins (more than 60), rationalizing the observed structure-activity relationship. Moreover, the most promising inhibitor, 3,8-dibromo-7-hydroxy-4-methylchromen-2-one (DBC), has been also crystallized in complex with CK2, and the experimental binding mode has been used to derive a linear interaction energy (LIE) model.
Coumarin as Attractive Casein Kinase 2 (CK2) Inhibitor Scaffold: An Integrate Approach To Elucidate the Putative Binding Motif and Explain Structure-Activity Relationships., Chilin A, Battistutta R, Bortolato A, Cozza G, Zanatta S, Poletto G, Mazzorana M, Zagotto G, Uriarte E, Guiotto A, Pinna LA, Meggio F, Moro S, J Med Chem. 2008 Feb 28;51(4):752-759. Epub 2008 Feb 6. PMID:18251491
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.
About this Structure
2qc6 is a 1 chain structure with sequence from Zea mays. Full crystallographic information is available from OCA.
See Also
Reference
- Chilin A, Battistutta R, Bortolato A, Cozza G, Zanatta S, Poletto G, Mazzorana M, Zagotto G, Uriarte E, Guiotto A, Pinna LA, Meggio F, Moro S. Coumarin as Attractive Casein Kinase 2 (CK2) Inhibitor Scaffold: An Integrate Approach To Elucidate the Putative Binding Motif and Explain Structure-Activity Relationships. J Med Chem. 2008 Feb 28;51(4):752-759. Epub 2008 Feb 6. PMID:18251491 doi:10.1021/jm070909t
