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Table 2 Interaction energies between OfurPBP3 amino acid residues predicted to interact with Z12- and E12-14:OAc

From: Binding affinity of five PBPs to Ostrinia sex pheromones

Residues Z12-14: OAc E12-14: OAc
E total E vdw E eie E total E vdw E eie
Met5 −0.640547 −0.59189 −0.04866 −0.25078 −0.48178 0.231002
Met8 −2.03208 −1.93288 −0.0992 −2.08551 −1.95942 −0.12609
Thr9 −0.725306 −0.69731 −0.028 −0.99693 −0.94188 −0.05505
Phe12a −3.44675 −3.59075 0.144002 −6.12711 −6.37345 0.246336
Trp37 −0.265347 −0.34278 0.077433 −3.00745 −2.93172 −0.07573
Ile52a −2.06826 −1.91544 −0.15282 −1.04584 −1.05974 0.013902
Leu53 −0.602925 −0.69798 0.095052 −3.66956 −3.21571 −0.45385
Ser56 −2.3887 −2.1026 −0.2861 −1.34568 −1.50106 0.155383
Leu61 −2.80413 −3.02047 0.216336 −1.89133 −2.01921 0.127883
Thr73 −0.502607 −0.6027 0.100092 −0.85839 −0.52394 −0.33445
Phe76 −1.22346 −1.2791 0.055643 −1.40333 −1.4029 −0.00043
Val90 −0.59213 −1.00189 0.40976 −0.71638 −0.44384 −0.27254
Leu94a −3.31952 −3.46491 0.145392 −2.20259 −2.17874 −0.02385
Ala110 −2.27602 −2.23154 −0.04448 −2.29651 −1.83678 −0.45973
Ile113a −4.09863 −4.16508 0.066446 −2.37414 −2.46977 0.095626
Ala114 −2.21266 −2.52149 0.308827 −2.80034 −2.36719 −0.43315
Phe117 −2.81675 −3.782 0.965255 −3.08384 −3.35722 0.273382
Met133 −0.604454 −0.6274 0.022947 −2.5398 −2.6934 0.153598
  1. E total: total interaction energy; E vdw: Van der Waals energy; E ele: electrostatic interaction energy
  2. aResidues chosen for site-directed mutagenesis