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. 2024 Sep 20;14(41):29919–29933. doi: 10.1039/d4ra05117c

The interactions of compounds CS, CS1, CS2 and V58 with EGFR.

Compound Affinity (kcal mol−1) Amino acid Interaction types Distance (Å)
CS −6.1 MET 793 Hydrogen bond 3.03
2.36
ASP 800 Hydrogen bond 2.45
CYS 797 van der Waals
PRO 794 van der Waals
GLY 796 Carbon hydrogen bond
CS1 −8 LYS 716 Pi–cation 3.92
LEU 718 Pi–sigma 2.78
LYS 745 Hydrogen bond 2.84
PRO 794 Pi–alkyl bonds 5.06
ARG 841 Hydrogen bond 2.18
CS2 −6.5 CYS 797 Hydrogen bond 3.06
CYS 797 2Pi–alkyl bonds 4.42
4.67
LEU 844 Alkyl bonds 5.14
5.10
ASP 800 van der Waals
GLY 796 van der Waals
GLU 804 van der Waals
HIS 805 van der Waals
V58 −9.9 VAL 726 Two Pi–alkyl bonds 3.93
4.52
LYS 728 Pi–alkyl bonds 4.74
ALA 743 Pi–alkyl bond 3.98
LYS 745 Pi–alkyl bond 4.36
MET 790 Pi–sulfur 3,91
MET 793 Hydrogen bond 2.17
2.76
LEU 844 Pi–alkyl bond 4.43
THR 854 Hydrogen bond 2.37