2O5K

Crystal Structure of GSK3beta in complex with a benzoimidazol inhibitor

Summary for 2O5K

• Entry DOI: 10.2210/pdb2o5k/pdb
• Descriptor: Glycogen synthase kinase-3 beta, 2-(2,4-DICHLORO-PHENYL)-7-HYDROXY-1H-BENZOIMIDAZOLE-4-CARBOXYLIC ACID [2-(4-METHANESULFONYLAMINO-PHENYL)-ETHYL]-AMIDE (2 entities in total)
• Functional Keywords: gsk3beta, benzoimidazol inhibitor, transferase
• Biological source: Homo sapiens (human)
• Cellular location: Cytoplasm: P49841
• Total number of polymer chains: 1
• Total formula weight: 42784.81

Authors

Shin, D.,Lee, S.C.,Heo, Y.S.,Cho, Y.S.,Kim, Y.E.,Hyun, Y.L.,Cho, J.M.,Lee, Y.S.,Ro, S. (deposition date: 2006-12-06, release date: 2007-10-23, Last modification date: 2023-10-25)

Primary citation

Shin, D.,Lee, S.C.,Heo, Y.S.,Lee, W.Y.,Cho, Y.S.,Kim, Y.E.,Hyun, Y.L.,Cho, J.M.,Lee, Y.S.,Ro, S.
Design and synthesis of 7-hydroxy-1H-benzoimidazole derivatives as novel inhibitors of glycogen synthase kinase-3beta
Bioorg.Med.Chem.Lett., 17:5686-5689, 2007

PubMed Abstract: A hydroxy functional group was introduced as the hydrogen bond donor and acceptor at the hinge region of protein kinase in order to develop novel ATP-competitive inhibitors. Several derivatives of 7-hydroxyl-1H-benzoimidazole were designed as inhibitors of glycogen synthase kinase-3beta with the help of ab initio calculations and a docking study. Enzymatic assay and an X-ray complex study showed that these designed compounds were highly potent ATP-competitive inhibitors.

PubMed: 17764934
DOI: 10.1016/j.bmcl.2007.07.056

Experimental method

X-RAY DIFFRACTION (3.2 Å)