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. 2022 Jun 2;9:836572. doi: 10.3389/fmolb.2022.836572

TABLE 1.

Protocol data used for molecular docking validation.

Receptor Ligand/ID Coordinates of grid center Grid box size
Chk1 (Homo sapiens) PDB ID: 2CGX 2-[(6-amino-7h-purin-8-yl)thio]acetamide/3D3 X = 4.602 20x
Y = -5.735 28y
Z = 17.765 18z
elF4A1-ATP (Homo sapiens) (PDB ID: 5ZC9) (1R,2R,3S,3aR,8bS)-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-1,8b-bis(oxidanyl)-3-phenyl-2,3-dihydro-1H-cyclopenta [b][1]benzofuran-2-carboxamide/RCG X = 42.459 32x
Y = 5.194 38y
Z = 44.166 32z
BRAF kinase (Homo sapiens) (PDB ID: 6XFP) 4-amino-N-{1-[(3-chloro-2-fluorophenyl)amino]-6-methylisoquinolin-5-yl}thieno [3,2-days]pyrimidine-7-carboxamide/V1Y X = -3.752 38x
Y = 15.954 38y
Z = 13.702 24z