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. 2022 Dec 29;28(1):290. doi: 10.3390/molecules28010290

Table 1.

Ligands’ binding affinity for target proteins. Residues of amino acids implicated in the interactions between the binding pocket and EFD.

Proteins Doxorubicin EFD Amino Acid Residues Involved in the Binding Pocket Interactions
BAX −9.0 −7.9 ILE(A:133), ARG(A:134), GLN(A:32). LYS(A:128), GLU(A:41), LEU(A:125), PRO(A:130), ALA(A:35), MET(A:38)
BCL-2 −8.5 −8.1 ARG(A:129), GLY(A:8), TYR(A:120), GLU(A:9), PHE(A:128), LEU(A:11), VAL(A:10), PRO(A:125)
NF-κB −2.0 −1.9 ASP(B:129), PRO(B:127), LYS(B:128)
P53 −7.6 −8.5 THR(A:329), PHE(A:328), LEU(A:330), ASN(A:345), HOH(A:1004), HOH(A:1010), ARG(A:342), PHE(A:338), ILE(A:332),PHE (A:338)

Note: Binding energy (E-value) is represented as kcal/mol.