9FHE

hKHK-C in complex with BI-9787 (pH 5.5)

This is a non-PDB format compatible entry.

Summary for 9FHE

• Entry DOI: 10.2210/pdb9fhe/pdb
• Descriptor: Ketohexokinase, (2~{S})-3-[3-[[4-[bis(fluoranyl)methyl]-3-cyano-6-[(3~{S})-3-(dimethylamino)pyrrolidin-1-yl]pyridin-2-yl]amino]-4-methylsulfanyl-phenyl]-2-methyl-propanoic acid (3 entities in total)
• Functional Keywords: kinase, sugar kinase, ketohexokinase, fructokinase, co-structure, sugar binding protein
• Biological source: Homo sapiens (human)
• Total number of polymer chains: 2
• Total formula weight: 69132.33

Authors

Ebenhoch, R.,Pautsch, A. (deposition date: 2024-05-27, release date: 2024-09-04)

• Primary citation: Heine, N.,Weber, A.,Pautsch, A.,Gottschling, D.,Uphues, I.,Bauer, M.,Ebenhoch, R.,Magarkar, A.,Nosse, B.,Kley, J.T.; Discovery of BI-9787, a potent zwitterionic ketohexokinase inhibitor with oral bioavailability.; Bioorg.Med.Chem.Lett., 112:129930-129930, 2024; PubMed: 39179180; DOI: 10.1016/j.bmcl.2024.129930

Experimental method

X-RAY DIFFRACTION (2.313 Å)