Table 1: Fitness function values, interactions with the enzyme, total energies, and energies of binding with the α-carboxyl group of the compounds investigated.

CompoundFitness functionInteractions with the enzyme

Arg46.4Two interactions between Glu130-Gu group and Asp326-Gu group and 2 interactions between Arg325-α-carboxyl group, Glu269-α-carboxyl group, Gly172-α-amino group

NCan32.98Glu130-oxyamino group, Asp326-α-amino group, and His353-α-carboxyl group

NCav44.09Two interactions between Glu130-oxyGu group, Tyr322, Asn135-α-carboxyl group, Tyr170, and Ser133-α-amino group

Cav36.8Two interactions between Glu130-oxyGu group, Tyr322, Asp135, Gly172-α-carboxyl group, and Leu171-α-amino group

NsArg44.04Glu130, Asp326-sulfoGu group, Asp326, Tyr344-sulfoGu group, Tyr322-SO2 group, Ser133-α-amino group, Glu269, and Asn135-α-carboxyl group

sArg46.78Two interactions between Glu130-sulfoGu group, Tyr322-SO2 group, Asp135, Gly172-α-carboxyl group, and Ser133-α-amino group