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Structure paper

TitleDiscovery of Fragment-Derived Small Molecules for in Vivo Inhibition of Ketohexokinase (KHK).
Journal, issue, pagesJ. Med. Chem., Vol. 60, Page 7835-7849, Year 2017
Publish dateJun 29, 2017 (structure data deposition date)
AuthorsHuard, K. / Ahn, K. / Amor, P. / Beebe, D.A. / Borzilleri, K.A. / Chrunyk, B.A. / Coffey, S.B. / Cong, Y. / Conn, E.L. / Culp, J.S. ...Huard, K. / Ahn, K. / Amor, P. / Beebe, D.A. / Borzilleri, K.A. / Chrunyk, B.A. / Coffey, S.B. / Cong, Y. / Conn, E.L. / Culp, J.S. / Dowling, M.S. / Gorgoglione, M.F. / Gutierrez, J.A. / Knafels, J.D. / Lachapelle, E.A. / Pandit, J. / Parris, K.D. / Perez, S. / Pfefferkorn, J.A. / Price, D.A. / Raymer, B. / Ross, T.T. / Shavnya, A. / Smith, A.C. / Subashi, T.A. / Tesz, G.J. / Thuma, B.A. / Tu, M. / Weaver, J.D. / Weng, Y. / Withka, J.M. / Xing, G. / Magee, T.V.
External linksJ. Med. Chem. / PubMed:28853885
MethodsX-ray diffraction
Resolution2.16 - 2.74 Å
Structure data

PDB-5wbm:
Structure of human Ketohexokinase complexed with hits from fragment screening
Method: X-RAY DIFFRACTION / Resolution: 2.16 Å

PDB-5wbo:
Structure of human Ketohexokinase complexed with hits from fragment screening
Method: X-RAY DIFFRACTION / Resolution: 2.25 Å

PDB-5wbp:
Structure of human Ketohexokinase complexed with hits from fragment screening
Method: X-RAY DIFFRACTION / Resolution: 2.74 Å

PDB-5wbq:
Structure of human Ketohexokinase complexed with hits from fragment screening
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

PDB-5wbr:
Structure of human Ketohexokinase complexed with hits from fragment screening
Method: X-RAY DIFFRACTION / Resolution: 2.58 Å

PDB-5wbz:
Structure of human Ketohexokinase complexed with hits from fragment screening
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

Chemicals

ChemComp-A4G:
[(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

ChemComp-A1Y:
4,6-dimethyl-2-(morpholin-4-yl)pyridine-3-carbonitrile

ChemComp-CIT:
CITRIC ACID

ChemComp-GOL:
GLYCEROL

ChemComp-A2J:
3-(trifluoromethyl)quinoxalin-2(1H)-one

ChemComp-A3J:
2-ethyl-7-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile

ChemComp-CL:
Unknown entry

ChemComp-A3Y:
6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile

ChemComp-A4J:
6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / Ketohexokinase / Fragment-based drug discovery / SBDD

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