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. 2021 Mar 15;6(11):7719–7730. doi: 10.1021/acsomega.1c00027

Table 4. Binding Properties of Receptor Proteins to Different Ligands.

active compound receptor interacting protein (PDB ID) efficacy molecular formula molecular weight (g/mol) binding energy with receptor (kcal/mol) inhibition constant (ki) no. of hydrogen bonds interacting residues
6c VNaC 2KAV anticonvulsant C25H19AgCl2N5O4 632 –10.8 1.19 2 LYS1863, MET1842, ALA1860, LYS1863, LEU1866, GLY1867, GLY1870, GLU1871, MET1872, LEU1875
LTG (std.) VNaC 2KAV anticonvulsant C9H7Cl2N5 256 –5.75 61.32 3 PRO1828, LEU1829, LEU1830, ILE1831, PHE1861, ARG1864, VAL1865
6c DHFR 3GHW anticancer C25H19AgCl2N5O4 632 –11.38 4.57 2 ALA9, ILE16, LEU22, TRP24, GLU30, PHE34, THR56, SER59, ILE60, PRO61, VAL115, GLY117, TYR121
DOX (std.) DHFR 3GHW anticancer C27H29NO11 543 –12.07 1.43 3 VAL3, ALA9, ILE16, ASP21, LEU22, PHE31, TYR33, PHE34, GLU39, SER59, ILE60