Table 1 The Interaction energy (between ABA and receptors) and the Distance (between ABA C8′ and Fe) before and after MD simulation
From: CYPSI: a structure-based interface for cytochrome P450s and ligands in Arabidopsis thaliana
AGI | CYPs | Interaction Energy (−kcal/mol) | Distance (Å) | Key binding residues | ||||
|---|---|---|---|---|---|---|---|---|
I | M | MDS a | I | M | MDS b | |||
AT4G19230.1 | CYP707A1 | 137.279 | 251.118 | 272.081 | 4.174 | 5.349 | 4.889 | K78, F88, F243 and L312 |
AT4G19230.2 | CYP707A1 | 216.912 | 317.753 | 386.842 | 3.761 | 4.401 | 3.731 | K78, F88, F243 and L312 |
AT2G29090.1 | CYP707A2 | 95.382 | 315.168 | 323.671 | 3.620 | 4.159 | 3.804 | K78, F88, F249 and L319 |
AT5G45340.1 | CYP707A3 | −10.400 | 281.497 | 317.584 | 3.121 | 3.203 | 3.574 | K78, F88, F243 and L312 |
AT5G45340.2 | CYP707A3 | 57.678 | 287.923 | 320.166 | 3.445 | 3.841 | 4.072 | K78, F88, F243 and L312 |
AT3G19270.1 | CYP707A4 | 166.980 | 335.875 | 333.591 | 4.267 | 3.399 | 3.275 | Y74, K78, F88, F248 and I318 |
AT2G45510.1 | CYP704A2 | −41.931 | 81.447 | 108.988 | 4.315 | 4.782 | 6.800 | T255 |