3RO4

X-ray Structure of Ketohexokinase in complex with an indazole compound derivative

Summary for 3RO4

• Entry DOI: 10.2210/pdb3ro4/pdb
• Related: 3NBV 3NBW 3NC2 3NC9 3NCA
• Descriptor: Ketohexokinase, SULFATE ION, 3-ethyl-6-[(3aR,6aS)-hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-1-phenyl-1H-indazole, ... (4 entities in total)
• Functional Keywords: kinase, atp binding, transferase-transferase inhibitor complex, transferase/transferase inhibitor
• Biological source: Homo sapiens (human)
• Total number of polymer chains: 2
• Total formula weight: 68677.74

Authors

Abad, M.C.,Gibbs, A.C. (deposition date: 2011-04-25, release date: 2011-08-03, Last modification date: 2023-09-13)

Primary citation

Zhang, X.,Song, F.,Kuo, G.H.,Xiang, A.,Gibbs, A.C.,Abad, M.C.,Sun, W.,Kuo, L.C.,Sui, Z.
Optimization of a pyrazole hit from FBDD into a novel series of indazoles as ketohexokinase inhibitors.
Bioorg.Med.Chem.Lett., 21:4762-4767, 2011

PubMed Abstract: A series of indazoles have been discovered as KHK inhibitors from a pyrazole hit identified through fragment-based drug discovery (FBDD). The optimization process guided by both X-ray crystallography and solution activity resulted in lead-like compounds with good pharmaceutical properties.

PubMed: 21767952
DOI: 10.1016/j.bmcl.2011.06.067

Experimental method

X-RAY DIFFRACTION (2.6 Å)