Figure 6
Product distributions for an antarafacial oxygen attack in CspLOX2 and its mutations. The distributions of the main stereo products of the CspLOX2 wt and a set of single amino acid mutations were calculated from MD simulations using a steric shielding model. The amount of C11 product was lowered by 10% and equally distributed to C9 and C13 in order to take the higher activation barrier of an oxygen attack at C11 into account. These results (sim.) are compared to the experimental distributions for these products (exp.) shown in Fig. 3.
