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Table 2 Binding affinities, interaction types, bond types, and bond distances between some compounds and the receptor

From: Computational pharmacokinetic analysis on some newly designed 2-anilinopyrimidine derivative compounds as anti-triple-negative breast cancer drug compounds

Complex Binding affinity (kcal/mol) Amino acid Bond type Interaction Distance (A0)
30 − 5.9 LEU360 Hydrogen bond Conventional hydrogen bond 2.19527
LEU360 Hydrogen bond Conventional hydrogen bond 2.08848
VAL319 Hydrogen bond Carbon hydrogen bond 3.03818
SER361 Hydrogen bond Pi-donor hydrogen bond 3.21568
VAL319 Hydrophobic Alkyl 5.40031
TRP239 Hydrophobic Pi-alkyl 5.30319
TRP239 Hydrophobic Pi-alkyl 4.57531
12 − 7.2 GLY432 Hydrogen bond Conventional hydrogen bond 2.96575
GLY432 Hydrophobic Amide-Pi stacked 3.88004
ILE303 Hydrophobic Alkyl 5.23513
LYS306 Hydrophobic Alkyl 4.84663
ARG383 Hydrophobic Alkyl 5.07109
PRO384 Hydrophobic Alkyl 5.29712
ALA433 Hydrophobic Pi-alkyl 4.14051
ALA436 Hydrophobic Pi-alkyl 5.48801
18 − 7.3 GLU311 Hydrogen bond Conventional hydrogen bond 2.10982
ARG429 Hydrogen bond Conventional hydrogen bond 2.68544
GLY307 Hydrogen bond Conventional hydrogen bond 2.97669
GLU311 Hydrogen bond Conventional hydrogen bond 2.85424
VAL458 Hydrogen bond Carbon hydrogen bond 3.34145
ILE303 Hydrophobic Alkyl 5.28774
LYS306 Hydrophobic Alkyl 4.9622
ARG383 Hydrophobic Alkyl 5.40494
PRO384 Hydrophobic Alkyl 4.84454
PRO384 Hydrophobic Alkyl 5.15235
ALA436 Hydrophobic Pi-alkyl 4.91503
15 − 7.4 GLU311 Hydrogen bond Conventional hydrogen bond 2.15506
ARG429 Hydrogen bond Conventional hydrogen bond 2.57929
GLU311 Hydrogen bond Conventional hydrogen bond 2.76094
VAL458 Hydrogen bond Carbon hydrogen bond 3.37649
ILE303 Hydrophobic Alkyl 5.43788
LYS306 Hydrophobic Alkyl 5.04683
ARG383 Hydrophobic Alkyl 5.3858
PRO384 Hydrophobic Alkyl 5.11068
PRO384 Hydrophobic Alkyl 4.78448
PRO384 Hydrophobic Alkyl 4.75312
17 − 7.4 GLY432 Conventional hydrogen bond Alkyl 2.88081
GLY432 Carbon hydrogen bond   3.57426
   GLY432 Hydrophobic Alkyl 3.93288
ILE303 Hydrophobic Alkyl 5.3903
LYS306 Hydrophobic Alkyl 5.01206
ARG383 Hydrophobic Alkyl 4.96917
PRO384 Hydrophobic Alkyl 5.19799
ARG429 Hydrophobic Alkyl 5.05991
MET430 Hydrophobic Alkyl 5.44203
ALA433 Hydrophobic Pi-alkyl 4.23025
ALA436 Hydrophobic Pi-alkyl 5.44549