2.2 | Molecular docking of ATP and modeling of
OsL1:OsS1 heterotetrametric complexes
To investigate the binding of ATP, we followed the methods outlined in
recent publications18,19,27,29 for conducting
molecular docking. The ATP coordinates were integrated into the
OsL1:OsS1 heterotetramer models derived from the potato AGPase SS
structure (1YP3).29 In order to deduce the potential
interfaces involved in the formation of the OsL1:OsS1 heterotetramer, we
generated three heterotetrameric models (Complex-I, II, and III) based
on previous reports,11,12,27 utilizing the potato
AGPase SS homotetramer structure (1YP3)29 as a
reference template. The molecular docking of ATP and the modeling of
heterotetrameric complexes were carried out using PyMOL, following the
procedures described in our previous studies.27,36-38