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. 2016 Jan 8;11(1):e0145780. doi: 10.1371/journal.pone.0145780

Table 1. The binding of Deguelin (ligand) with specific amino acids present in BH1, BH2 and BH3 domains of receptor proteins.

S.No Receptor Domains Deguelin docking Site Binding energy (Kcal/mol) Specific amino acid(s)
1 MCL-1 BH1, BH2, BH3 BH1,BH2,BH3 -6.7 ASN260,TRP261,GLY262,VAL265,PHE315,PHE318,PHE319
2 BCL2 BH1, BH2, BH3, BH4 BH1,BH2,BH3 -7.0 THE96,ALA100,GLN99,ASP103,PHE104,TRP144,GLY145,VAL148,TYR202,GLX203,PRO204
3 BCl-XL BH1, BH2, BH3, BH4 BH1,BH2,BH3 -8.3 ALA93,GLU96,PHE97,ARG100,TRY101,GLY138,VAL141,ALA142,LEU194,TYR195,ALA199,AUA200,SER203
4 BAK BH1, BH2, BH3 NA NA NA
5 BAX BH1, BH2, BH3 NA NA NA
6 BID BH3 NA NA NA