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 |