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    COMPUTER-BASED MODELING AND DESIGNING OF PHOSPHOFRUCTOKINASE 1 (PFK) MODULATORS
    7.
    发明公开
    COMPUTER-BASED MODELING AND DESIGNING OF PHOSPHOFRUCTOKINASE 1 (PFK) MODULATORS 审中-公开
    计算机辅助设计您的建模和磷酸果糖激酶1调制器（PFK）

    公开(公告)号：EP2232394A2

    公开(公告)日：2010-09-29

    申请号：EP08851787.5

    申请日：2008-11-25

    申请人： Instytut Chemii Bioorganicznej PAN

    发明人： RYPNIEWSKI, Wojciech ,  BANASZAK, Katarzyna ,  MECHIN, Ingrid

    IPC分类号： G06F19/00

    CPC分类号： G06F19/706 ,  C12N9/1205 ,  C12Y207/01011 ,  G06F19/16

    摘要： The subject matters of the invention are: a crystallographic model of the binding site and a modulator regulating the catalytic activity of phosphofructokinase (PFK), a method of designing, selecting and producing a PFK modulator, a computer-based method for the analysis of the interaction between the modulator and PFK, a computer-based method the analysis of molecular structures, a method of assessing the ability of the potential modulator to interact in the binding site on the PFK surface, a method of providing data for generating structures and/or performing design for ligands binding PFK, PFK homologues or analogues, complexes of PFK with a potential modulator, or complexes of PFK homologues or analogues with potential modulators, a computer system. The invention makes it possible to design a suitable activator, which could be used to modulate PFK activity, taking advantage of PFKs capability to bind in its effector site phosphate groups or other groups with a similar potential to interact, which correspond with the substituents in positions 1, 2 and 6 of the fructose ring, or groups corresponding with positions of the fructose ring groups interacting in the PFK effector site.