RMSD of PEPCK bound ligands and active site residues during MD simulations.

<p>A) RMSD graph of genistein in u_cPEPCK-genistein complex (red), GTP_cPEPCK-genistein complex (blue), GDP_cPEPCK-genistein complex (yellow), and OAA-GTP_cPEPCK protein-ligand complex (green). B) RMSD graph of genistein and residue Ala287 in u_cPEPCK-genistein complex (red), GTP_cPEPCK-genistein complex (blue), GDP_cPEPCK-genistein complex (yellow), and OAA-GTP_cPEPCK protein-ligand complex (green) C) RMSD graph of genistein and residue Phe333 in u_cPEPCK-genistein complex (red), GTP_cPEPCK-genistein complex (blue), GDP_cPEPCK-genistein complex (yellow), and OAA-GTP_cPEPCK protein-ligand complex (green) D) RMSD graph of genistein and residue Thr339 in u_cPEPCK-genistein complex (red), GTP_cPEPCK-genistein complex (blue), GDP_cPEPCK-genistein complex (yellow), and OAA-GTP_cPEPCK protein-ligand complex (green).