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Table 8 Binding affinity, interaction type, bond type, and distances in between some compounds and the receptor

From: In silico studies of some 2-anilinopyrimidine derivatives as anti-triple-negative breast cancer agents

ComplexBinding affinity (kcal/mol)Amino acidBond typeInteractionDistance (A0)
30− 5.9LEU360Hydrogen bondConventional hydrogen bond2.19527
LEU360Hydrogen bondConventional hydrogen bond2.08848
VAL319Hydrogen bondCarbon hydrogen bond3.03818
SER361Hydrogen bondPi-donor hydrogen bond3.21568
VAL319HydrophobicAlkyl5.40031
TRP239HydrophobicPi-alkyl5.30319
TRP239HydrophobicPi-alkyl4.57531
12− 7.2GLY432Hydrogen bondConventional hydrogen bond2.96575
GLY432HydrophobicAmide-Pi stacked3.88004
ILE303HydrophobicAlkyl5.23513
LYS306HydrophobicAlkyl4.84663
ARG383HydrophobicAlkyl5.07109
PRO384HydrophobicAlkyl5.29712
ALA433HydrophobicPi-alkyl4.14051
ALA436HydrophobicPi-alkyl5.48801
18− 7.3GLU311Hydrogen bondConventional hydrogen bond2.10982
ARG429Hydrogen bondConventional hydrogen bond2.68544
GLY307Hydrogen bondConventional hydrogen bond2.97669
GLU311Hydrogen bondConventional hydrogen bond2.85424
VAL458Hydrogen bondCarbon hydrogen bond3.34145
ILE303HydrophobicAlkyl5.28774
LYS306HydrophobicAlkyl4.9622
ARG383HydrophobicAlkyl5.40494
PRO384HydrophobicAlkyl4.84454
PRO384HydrophobicAlkyl5.15235
ALA436HydrophobicPi-alkyl4.91503
15− 7.4GLU311Hydrogen bondConventional hydrogen bond2.15506
ARG429Hydrogen bondConventional hydrogen bond2.57929
GLU311Hydrogen bondConventional hydrogen bond2.76094
VAL458Hydrogen bondCarbon hydrogen bond3.37649
ILE303HydrophobicAlkyl5.43788
LYS306HydrophobicAlkyl5.04683
ARG383HydrophobicAlkyl5.3858
PRO384HydrophobicAlkyl5.11068
PRO384HydrophobicAlkyl4.78448
PRO384HydrophobicAlkyl4.75312