Homology modeling and molecular docking
Homology modeling of SmCYP76AK1 and SrCYP76AKs were performed by
submitting the complete protein sequence to RoseTTAFold(Baek et al.),
using the crystal structure of SmCYP76AH1 (PDBid:5ylw) as a
template, and evaluating the predicted protein model by calculating the
root mean square deviation (RMSD) between the generated model and the
standard structure. We used AutoDock (v4.2.6)(Bitencourt-Ferreira,
Pintro, & de Azevedo, 2019) to dock the predicted protein model with
the substrate, and visualized the docking results using PyMOL v2.5
(https://www.pymol.org/ ).