8OMJ

hKHK-C in complex with compound 28

Summary for 8OMJ

Entry DOI	10.2210/pdb8omj/pdb
Descriptor	Ketohexokinase, [3-[[6-[(3~{a}~{R},6~{a}~{S})-2,3,3~{a},4,6,6~{a}-hexahydro-1~{H}-pyrrolo[3,4-c]pyrrol-5-yl]-3-cyano-4-(trifluoromethyl)pyridin-2-yl]amino]-4-methylsulfanyl-phenyl]methoxy-methyl-phosphinic acid, SULFATE ION, ... (4 entities in total)
Functional Keywords	khk, ketohexokinase, sugar binding kinase, inhibitor complex, sugar binding protein
Biological source	Homo sapiens (human)
Total number of polymer chains	2
Total formula weight	69400.30
Authors	Pautsch, A.,Ebenhoch, R. (deposition date: 2023-03-31, release date: 2024-07-10, Last modification 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 Cited by PubMed: 39179180 DOI: 10.1016/j.bmcl.2024.129930 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.978 Å)

Structure validation