molecular mechanics and hybrid quantum mechanics/molecular mechanics molecular dynamics simulations. Positively charged basic residues line the inside of the beta-barrel of CloQ to activate the diphosphate leaving group to replace the function of the Mg(2+) cofactor in other APTases. The effect of the replacement of the Mg(2+) cofactor with basic residues yields a similar activation barrier for prenylation to Mg(2+)-dependent APTases like NphB. The topology of the binding pocket for 4-hydroxyphenylpyruvate is important for selective prenylation at the ortho position of the ring. Methylation at this position alters the conformation of the substrate for O-prenylation at the phenol group |
Streptomyces roseochromogenus subsp. oscitans |