5B0X

Crystal structure of the CK2a/benzoic acid derivative complex

Summary for 5B0X

• Entry DOI: 10.2210/pdb5b0x/pdb
• Descriptor: Casein kinase II subunit alpha, 4-[2-[(4-methoxyphenyl)carbonylamino]-1,3-thiazol-5-yl]benzoic acid (3 entities in total)
• Functional Keywords: inhibitor, complex, kinase, transferase-transferase inhibitor complex, transferase/transferase inhibitor
• Biological source: Homo sapiens (Human)
• Total number of polymer chains: 1
• Total formula weight: 40832.57

Authors

Kinoshita, T.,Nakanishi, I. (deposition date: 2015-11-13, release date: 2016-03-30, Last modification date: 2023-11-08)

Primary citation

Ohno, H.,Minamiguchi, D.,Nakamura, S.,Shu, K.,Okazaki, S.,Honda, M.,Misu, R.,Moriwaki, H.,Nakanishi, S.,Oishi, S.,Kinoshita, T.,Nakanishi, I.,Fujii, N.
Structure-activity relationship study of 4-(thiazol-5-yl)benzoic acid derivatives as potent protein kinase CK2 inhibitors
Bioorg.Med.Chem., 24:1136-1141, 2016

PubMed Abstract: Two classes of modified analogs of 4-(thiazol-5-yl)benzoic acid-type CK2 inhibitors were designed. The azabenzene analogs, pyridine- and pyridazine-carboxylic acid derivatives, showed potent protein kinase CK2 inhibitory activities [IC50 (CK2α)=0.014-0.017μM; IC50 (CK2α')=0.0046-0.010μM]. Introduction of a 2-halo- or 2-methoxy-benzyloxy group at the 3-position of the benzoic acid moiety maintained the potent CK2 inhibitory activities [IC50 (CK2α)=0.014-0.016μM; IC50 (CK2α')=0.0088-0.014μM] and led to antiproliferative activities [CC50 (A549)=1.5-3.3μM] three to six times higher than those of the parent compound.

PubMed: 26850376
DOI: 10.1016/j.bmc.2016.01.043

Experimental method

X-RAY DIFFRACTION (2.3 Å)