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 |