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Structure paper

TitleDiscovery of BI-9787, a potent zwitterionic ketohexokinase inhibitor with oral bioavailability.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 112, Page 129930-129930, Year 2024
Publish dateMar 31, 2023 (structure data deposition date)
AuthorsHeine, N. / Weber, A. / Pautsch, A. / Gottschling, D. / Uphues, I. / Bauer, M. / Ebenhoch, R. / Magarkar, A. / Nosse, B. / Kley, J.T.
External linksBioorg. Med. Chem. Lett. / PubMed:39179180
MethodsX-ray diffraction
Resolution1.845 - 2.48 Å
Structure data

PDB-8omj:
hKHK-C in complex with compound 28
Method: X-RAY DIFFRACTION / Resolution: 1.978 Å

PDB-8omk:
hKHK-C in complex with ADP & fructose 1-phosphate
Method: X-RAY DIFFRACTION / Resolution: 2.48 Å

PDB-9fhd:
hKHK-C in fomplex with BI-9787
Method: X-RAY DIFFRACTION / Resolution: 1.845 Å

PDB-9fhe:
hKHK-C in complex with BI-9787 (pH 5.5)
Method: X-RAY DIFFRACTION / Resolution: 2.313 Å

Chemicals


ChemComp, No image

ChemComp-VTM:
Unknown entry

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

ChemComp-F1X:
1-O-phosphono-beta-D-fructofuranose

ChemComp-ADP:
ADENOSINE-5'-DIPHOSPHATE / ADP, energy-carrying molecule*YM

PDB-1ick:
LEFT-HANDED Z-DNA HEXAMER DUPLEX D(CGCGCG)2

Source
  • homo sapiens (human)
KeywordsSUGAR BINDING PROTEIN / KHK / Ketohexokinase / sugar binding kinase / inhibitor complex / product complex / sugar kinase / Kinase / Fructokinase / co-structure

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