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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

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