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Structure paper

TitleInhibitors of Ketohexokinase: Discovery of Pyrimidinopyrimidines with Specific Substitution that Complements the ATP-Binding Site.
Journal, issue, pagesACS Med Chem Lett, Vol. 2, Page 538-543, Year 2011
Publish dateJan 7, 2011 (structure data deposition date)
AuthorsMaryanoff, B.E. / O'Neill, J.C. / McComsey, D.F. / Yabut, S.C. / Luci, D.K. / Jordan, A.D. / Masucci, J.A. / Jones, W.J. / Abad, M.C. / Gibbs, A.C. / Petrounia, I.
External linksACS Med Chem Lett / PubMed:24900346
MethodsX-ray diffraction
Resolution2.519 - 2.8 Å
Structure data

PDB-3q92:
X-ray Structure of ketohexokinase in complex with a pyrimidopyrimidine analog 1
Method: X-RAY DIFFRACTION / Resolution: 2.8 Å

PDB-3qa2:
X-ray Structure of ketohexokinase in complex with a pyrimidopyrimidine analog 2
Method: X-RAY DIFFRACTION / Resolution: 2.519 Å

PDB-3qai:
X-ray Structure of ketohexokinase in complex with a pyrimidopyrimidine analog 3
Method: X-RAY DIFFRACTION / Resolution: 2.7 Å

Chemicals

ChemComp-XNB:
N~8~-(cyclopropylmethyl)-N~4~-[2-(methylsulfanyl)phenyl]-2-(piperazin-1-yl)pyrimido[5,4-d]pyrimidine-4,8-diamine

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

ChemComp-XNA:
N~8~-(cyclopropylmethyl)-N~4~-(2-methylphenyl)-2-(piperazin-1-yl)pyrimido[5,4-d]pyrimidine-4,8-diamine

ChemComp-XNN:
N~8~-(cyclopropylmethyl)-2-(2,6-diazaspiro[3.3]hept-2-yl)-N~4~-[2-(methylsulfanyl)phenyl]pyrimido[5,4-d]pyrimidine-4,8-diamine

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

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