Small-molecule inhibitors of 6-phosphofructo-1-kinase simultaneously suppress lactate and superoxide generation in cancer cells
Fig 4
Computational models of catalytic binding sites of two PFK1 iso-enzymes as a docking target for small-molecule cmpd.
(Above) shows a computer model of the amino acid residues of the PFK-P/PFK-M ATP binding sites with cmpd No. 9 as the ligand. (Below) shows a modified PFK-L model in which arginine was replaced by threonine and cmpd No. 30 as the ligand. A supercomputer used both models to virtual screen a ZINC Drugs NOW database.