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Bulletin of the National Research Centre

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

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