Skip to main content

View full-text article in PMC

. 2022 Aug 16;15(8):1006. doi: 10.3390/ph15081006

Table 6.

MD of compounds 5d and 5e within EGFR and CDK2 active sites.

Compd.	EFGR (PDB ID: 1M17)					CDK2 (PDB ID: 1PYE)
	S ^a	RMSD (Å)	Binding Interactions			S	RMSD (Å)	Binding Interactions
	S ^a	RMSD (Å)	a.a. Residue	Type	Distance (Å)	S	RMSD (Å)	a.a. Residue	Type	Distance (Å)
5d	−6.90	1.49	THR 766	H-acceptor	2.91	−6.03	1.77	GLN 131	H-donor	3.60
5d	−6.90	1.49	LEU 694	pi-H	3.99	−6.03	1.77	GLN 131	H-donor	3.60
5e	−6.79	1.51	LEU 694	pi-H	3.70	−6.99	1.68	LYS 33	pi-cation	4.65
Ref	−7.3 ^b	1.28	GLN 767	H-donor	3.15	−5.89 ^c	1.84	GLU 81	H-donor	3.05
Ref	−7.3 ^b	1.28	MET 769	H-acceptor	2.70	−5.89 ^c	1.84	LEU 83	H-acceptor	3.07

^a S: docking score (kcal/mol); ^b Ref: co-crystallized ligand (Erlotinib); ^c Ref: co-crystallized ligand (Dinaciclib).