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Structure paper

TitleElectron density guided fragment-based lead discovery of ketohexokinase inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 53, Page 7979-7991, Year 2010
Publish dateJun 4, 2010 (structure data deposition date)
AuthorsGibbs, A.C. / Abad, M.C. / Zhang, X. / Tounge, B.A. / Lewandowski, F.A. / Struble, G.T. / Sun, W. / Sui, Z. / Kuo, L.C.
External linksJ. Med. Chem. / PubMed:21033679
MethodsX-ray diffraction
Resolution2.3 - 2.602 Å
Structure data

PDB-3nbv:
X-ray Structure of Ketohexokinase in complex with AMP-PNP and fructose
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-3nbw:
X-ray structure of ketohexokinase in complex with a pyrazole compound
Method: X-RAY DIFFRACTION / Resolution: 2.341 Å

PDB-3nc2:
X-ray structure of ketohexokinase with a quinazoline
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

PDB-3nc9:
X-ray structure of ketohexokinase complexed with an indazole compound
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

PDB-3nca:
X-ray structure of ketohexokinase in complex with a thieno pyridinol compound
Method: X-RAY DIFFRACTION / Resolution: 2.602 Å

Chemicals

ChemComp-ANP:
PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER / AMP-PNP, energy-carrying molecule analogue*YM

ChemComp-FRU:
beta-D-fructofuranose

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

ChemComp-GOL:
GLYCEROL

ChemComp-TR4:
5-amino-3-(methylsulfanyl)-1-phenyl-1H-pyrazole-4-carbonitrile

ChemComp-QUZ:
quinazoline

ChemComp-TR3:
N-[3-(methylsulfanyl)-1-phenyl-1H-indazol-6-yl]piperidine-4-carboxamide

ChemComp-TR2:
thieno[3,2-b]pyridin-7-ol

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / ketohexokinase / TRANSFERASE / TRANSFERASE-TRANSFERASE INHIBITOR complex

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