3AXW

Crystal structure of human CK2alpha complexed with a potent inhibitor

Summary for 3AXW

• Entry DOI: 10.2210/pdb3axw/pdb
• Descriptor: Casein kinase II subunit alpha, 4-(5-amino-1,3,4-thiadiazol-2-yl)benzoic acid (3 entities in total)
• Functional Keywords: kinase domain, serine/threonine kinase, transferase-transferase inhibitor complex, transferase/transferase inhibitor
• Biological source: Homo sapiens (human)
• Total number of polymer chains: 1
• Total formula weight: 40699.43

Authors

Kinoshita, T.,Nakanishi, I. (deposition date: 2011-04-18, release date: 2012-04-04, Last modification date: 2024-03-13)

Primary citation

Hou, Z.,Nakanishi, I.,Kinoshita, T.,Takei, Y.,Yasue, M.,Misu, R.,Suzuki, Y.,Nakamura, S.,Kure, T.,Ohno, H.,Murata, K.,Kitaura, K.,Hirasawa, A.,Tsujimoto, G.,Oishi, S.,Fujii, N.
Structure-Based Design of Novel Potent Protein Kinase CK2 (CK2) Inhibitors with Phenyl-azole Scaffolds
J.Med.Chem., 55:2899-2903, 2012

PubMed Abstract: Protein kinase CK2 (CK2) is a ubiquitous serine/threonine protein kinase for hundreds of endogenous substrates. CK2 has been considered to be involved in many diseases, including cancers. Herein we report the discovery of a novel ATP-competitive CK2 inhibitor. Virtual screening of a compound library led to the identification of a hit 2-phenyl-1,3,4-thiadiazole compound. Subsequent structural optimization resulted in the identification of a promising 4-(thiazol-5-yl)benzoic acid derivative.

PubMed: 22339433
DOI: 10.1021/jm2015167

Experimental method

X-RAY DIFFRACTION (2.5 Å)