Skip to main content

Table 2 Grid box coordinates used in AutoDock Vina for molecular docking studies against Mpro/3CLpro, PLpro and ACE2 of COVID-19

From: Luteolin and abyssinone II as potential inhibitors of SARS-CoV-2: an in silico molecular modeling approach in battling the COVID-19 outbreak

Target protein (PDB id) Grid box dimension
Number of grid points (x × y × z dimension) Center grid box (xyz coordinates) Grid point spacing (Å)
Mpro/3CLpro (6LU7) 55 × 55 × 55 − 10.78, 11.69, 68.89 0.375
PLpro (6WX4) 40 × 40 × 40 9.67, − 27.06, − 37.17 0.375
ACE2 (1R4L) 35 × 35 × 35 40.98, 6.53, 28.33 0.375